ontology/chebi_sgn.obo

   1 format-version: 1.2
   2 data-version: 148
   3 date: 01:02:2017 03:43
   4 saved-by: chebi
   5 default-namespace: chebi_ontology
   6 remark: ChEBI subsumes and replaces the Chemical Ontology first
   7 synonymtypedef: IUPAC_NAME "IUPAC NAME"
   8 synonymtypedef: FORMULA "FORMULA"
   9 synonymtypedef: SMILES "SMILES"
  10 synonymtypedef: InChI "InChI"
  11 synonymtypedef: InChIKey "InChIKey"
  12 synonymtypedef: BRAND_NAME "BRAND NAME"
  13 synonymtypedef: INN "INN"
  14 remark: developed by Michael Ashburner & Pankaj Jaiswal.
  15 remark: Author: ChEBI curation team
  16 remark: ChEBI Release version 148
  17 remark: For any queries contact chebi-help@ebi.ac.uk
  18 ontology: chebi
  19
  20 [Term]
  21 id: CHEBI:00000
  22 name: chebi_compounds
  23
  24 [Term]
  25 id: CHEBI:30769
  26 name: citric acid
  27 alt_id: CHEBI:41523
  28 alt_id: CHEBI:23322
  29 alt_id: CHEBI:3727
  30 def: "A tricarboxylic acid that is propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at position 2. It is an important metabolite in the pathway of all aerobic organisms." []
  31 synonym: "H3cit" RELATED [IUPAC:]
  32 synonym: "Suby G" RELATED [HMDB:]
  33 synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
  34 synonym: "Anhydrous citric acid" RELATED [HMDB:]
  35 synonym: "Uro-trainer" RELATED [HMDB:]
  36 synonym: "Citrate" RELATED [HMDB:]
  37 synonym: "3-Carboxy-3-hydroxypentane-1,5-dioate" RELATED [HMDB:]
  38 synonym: "Anhydrous citrate" RELATED [HMDB:]
  39 synonym: "E 330" RELATED [HMDB:]
  40 synonym: "citric acid" EXACT [UniProt:]
  41 synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" RELATED [ChEBI:]
  42 synonym: "Citro" RELATED [HMDB:]
  43 synonym: "2-Hydroxy-1,2,3-propanetricarboxylate" RELATED [HMDB:]
  44 synonym: "beta-Hydroxytricarballylate" RELATED [HMDB:]
  45 synonym: "Kyselina citronova" RELATED [HMDB:]
  46 synonym: "Aciletten" RELATED [HMDB:]
  47 synonym: "beta-Hydroxytricarballylic acid" RELATED [HMDB:]
  48 synonym: "Chemfill" RELATED [HMDB:]
  49 synonym: "E330" RELATED [ChEBI:]
  50 synonym: "Citretten" RELATED [HMDB:]
  51 synonym: "Citraclean" RELATED [HMDB:]
  52 synonym: "Hydrocerol A" RELATED [HMDB:]
  53 synonym: "Citronensaeure" RELATED [ChEBI:]
  54 synonym: "CITRIC ACID" EXACT [PDBeChem:]
  55 synonym: "3-Carboxy-3-hydroxypentane-1,5-dioic acid" RELATED [HMDB:]
  56 synonym: "2-Hydroxytricarballylic acid" RELATED [KEGG COMPOUND:]
  57 synonym: "Citric acid" EXACT [KEGG COMPOUND:]
  58 synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid" RELATED [KEGG COMPOUND:]
  59 synonym: "C6H8O7" RELATED FORMULA [ChEBI:]
  60 synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
  61 synonym: "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" RELATED InChI [ChEBI:]
  62 synonym: "KRKNYBCHXYNGOX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
  63 xref: CiteXplore:15154867 "PubMed citation"
  64 xref: CiteXplore:19212411 "PubMed citation"
  65 xref: CiteXplore:9625050 "PubMed citation"
  66 xref: CiteXplore:12850842 "PubMed citation"
  67 xref: CiteXplore:16232627 "PubMed citation"
  68 xref: CiteXplore:22115968 "PubMed citation"
  69 xref: Beilstein:782061 "Beilstein Registry Number"
  70 xref: CiteXplore:19259987 "PubMed citation"
  71 xref: CiteXplore:15132705 "PubMed citation"
  72 xref: CiteXplore:16645424 "PubMed citation"
  73 xref: CiteXplore:8412012 "PubMed citation"
  74 xref: CiteXplore:15115669 "PubMed citation"
  75 xref: CiteXplore:7729054 "PubMed citation"
  76 xref: HMDB:HMDB00094 "HMDB"
  77 xref: CiteXplore:18298573 "PubMed citation"
  78 xref: CiteXplore:17357118 "PubMed citation"
  79 xref: CiteXplore:16038021 "PubMed citation"
  80 xref: CiteXplore:12957820 "PubMed citation"
  81 xref: CiteXplore:19288211 "PubMed citation"
  82 xref: CiteXplore:22373571 "PubMed citation"
  83 xref: CiteXplore:22509852 "PubMed citation"
  84 xref: KEGG DRUG:D00037 "KEGG DRUG"
  85 xref: CiteXplore:11407968 "PubMed citation"
  86 xref: CiteXplore:24027187 "PubMed citation"
  87 xref: CiteXplore:18502700 "PubMed citation"
  88 xref: CiteXplore:1931558 "PubMed citation"
  89 xref: CiteXplore:11857437 "PubMed citation"
  90 xref: CiteXplore:18960216 "PubMed citation"
  91 xref: CiteXplore:22192423 "PubMed citation"
  92 xref: DrugBank:DB04272 "DrugBank"
  93 xref: CiteXplore:12871333 "PubMed citation"
  94 xref: CiteXplore:6705419 "PubMed citation"
  95 xref: CiteXplore:16787846 "PubMed citation"
  96 xref: CiteXplore:14537820 "PubMed citation"
  97 xref: CiteXplore:15311880 "PubMed citation"
  98 xref: KNApSAcK:C00007619 "KNApSAcK"
  99 xref: CiteXplore:17190852 "PubMed citation"
 100 xref: CiteXplore:14724361 "PubMed citation"
 101 xref: CiteXplore:15172066 "PubMed citation"
 102 xref: CiteXplore:9573551 "PubMed citation"
 103 xref: CiteXplore:12234950 "PubMed citation"
 104 xref: CiteXplore:12198595 "PubMed citation"
 105 xref: MetaCyc:CIT "MetaCyc"
 106 xref: CiteXplore:11762832 "PubMed citation"
 107 xref: CiteXplore:22264346 "PubMed citation"
 108 xref: Gmelin:4240 "Gmelin Registry Number"
 109 xref: Wikipedia:Citric_Acid "Wikipedia"
 110 xref: CiteXplore:8087979 "PubMed citation"
 111 xref: CiteXplore:12941351 "PubMed citation"
 112 xref: CiteXplore:11782123 "PubMed citation"
 113 xref: CiteXplore:15934243 "PubMed citation"
 114 xref: CiteXplore:17604395 "PubMed citation"
 115 xref: Wikipedia:Citric acid "Wikipedia"
 116 xref: CiteXplore:15689116 "PubMed citation"
 117 xref: CiteXplore:16351159 "PubMed citation"
 118 xref: Reaxys:782061 "Reaxys Registry Number"
 119 xref: ChemIDplus:77-92-9 "CAS Registry Number"
 120 xref: NIST Chemistry WebBook:77-92-9 "CAS Registry Number"
 121 xref: PDBeChem:CIT "PDBeChem"
 122 xref: KEGG COMPOUND:C00158 "KEGG COMPOUND"
 123 xref: KEGG COMPOUND:77-92-9 "CAS Registry Number"
 124 relationship: is_conjugate_acid_of CHEBI:35804
 125 is_a: CHEBI:27093
 126 relationship: has_role CHEBI:64049
 127 relationship: has_role CHEBI:38161
 128 relationship: has_role CHEBI:33281
 129 relationship: has_role CHEBI:78675
 130 relationship: variable_of CHEBI:00000
 131
 132 [Term]
 133 id: CHEBI:6650
 134 name: malic acid
 135 def: "A 2-hydroxydicarboxylic acid that is succinic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxy group." []
 136 synonym: "DL-Malic acid" RELATED [HMDB:]
 137 synonym: "Malic acid" EXACT [KEGG COMPOUND:]
 138 synonym: "alpha-hydroxysuccinic acid" RELATED [HMDB:]
 139 synonym: "Aepfelsaeure" RELATED [ChEBI:]
 140 synonym: "E296" RELATED [ChEBI:]
 141 synonym: "H2mal" RELATED [IUPAC:]
 142 synonym: "apple acid" RELATED [NIST Chemistry WebBook:]
 143 synonym: "2-Hydroxysuccinic acid" RELATED [HMDB:]
 144 synonym: "2-Hydroxyethane-1,2-dicarboxylic acid" RELATED [HMDB:]
 145 synonym: "hydroxysuccinic acid" RELATED [NIST Chemistry WebBook:]
 146 synonym: "2-Hydroxybutanedioic acid" RELATED [KEGG COMPOUND:]
 147 synonym: "2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
 148 synonym: "hydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:]
 149 synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:]
 150 synonym: "OC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
 151 synonym: "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" RELATED InChI [ChEBI:]
 152 synonym: "BJEPYKJPYRNKOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
 153 xref: CiteXplore:17439666 "PubMed citation"
 154 xref: Gmelin:3325 "Gmelin Registry Number"
 155 xref: CiteXplore:22411507 "PubMed citation"
 156 xref: KEGG COMPOUND:C00711 "KEGG COMPOUND"
 157 xref: Beilstein:1723539 "Beilstein Registry Number"
 158 xref: MetaCyc:RS-Malate "MetaCyc"
 159 xref: HMDB:HMDB00744 "HMDB"
 160 xref: ChemIDplus:6915-15-7 "CAS Registry Number"
 161 xref: CiteXplore:17190852 "PubMed citation"
 162 xref: CiteXplore:17896933 "PubMed citation"
 163 xref: KEGG DRUG:D04843 "KEGG DRUG"
 164 xref: CiteXplore:15767321 "PubMed citation"
 165 xref: CiteXplore:19743855 "PubMed citation"
 166 xref: NIST Chemistry WebBook:6915-15-7 "CAS Registry Number"
 167 xref: Reaxys:1723539 "Reaxys Registry Number"
 168 xref: Wikipedia:Malic_acid "Wikipedia"
 169 relationship: is_conjugate_acid_of CHEBI:15595
 170 is_a: CHEBI:50263
 171 relationship: has_role CHEBI:64049
 172 is_a: CHEBI:66873
 173 relationship: has_role CHEBI:78675
 174 relationship: variable_of CHEBI:00000
 175
 176 [Term]
 177 id: CHEBI:17234
 178 name: glucose
 179 alt_id: CHEBI:14313
 180 alt_id: CHEBI:5418
 181 alt_id: CHEBI:24277
 182 alt_id: CHEBI:33929
 183 def: "An aldohexose used as a source of energy and metabolic intermediate." []
 184 synonym: "Glukose" RELATED [ChEBI:]
 185 synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
 186 synonym: "DL-glucose" RELATED [ChEBI:]
 187 synonym: "glucose" EXACT IUPAC_NAME [IUPAC:]
 188 synonym: "Glc" RELATED [JCBN:]
 189 synonym: "glucose" EXACT [UniProt:]
 190 synonym: "Glucose" EXACT [KEGG COMPOUND:]
 191 synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
 192 xref: Wikipedia:Glucose "Wikipedia"
 193 xref: KEGG COMPOUND:C00293 "KEGG COMPOUND"
 194 xref: KEGG COMPOUND:50-99-7 "CAS Registry Number"
 195 relationship: has_role CHEBI:78675
 196 is_a: CHEBI:33917
 197 relationship: variable_of CHEBI:00000
 198
 199 [Term]
 200 id: CHEBI:28757
 201 name: fructose
 202 alt_id: CHEBI:5172
 203 alt_id: CHEBI:24110
 204 alt_id: CHEBI:24104
 205 def: "A ketohexose that is an isomer of glucose." []
 206 synonym: "Fruktose" RELATED [ChEBI:]
 207 synonym: "fructose" EXACT IUPAC_NAME [IUPAC:]
 208 synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
 209 synonym: "Fruchtzucker" RELATED [ChEBI:]
 210 synonym: "Fru" RELATED [JCBN:]
 211 synonym: "arabino-Hexulose" RELATED [KEGG COMPOUND:]
 212 synonym: "Fructose" EXACT [KEGG COMPOUND:]
 213 synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
 214 xref: DrugBank:DB04173 "DrugBank"
 215 xref: Wikipedia:Fructose "Wikipedia"
 216 xref: KEGG COMPOUND:C01496 "KEGG COMPOUND"
 217 xref: ChemIDplus:30237-26-4 "CAS Registry Number"
 218 is_a: CHEBI:24973
 219 relationship: has_role CHEBI:78675
 220 relationship: variable_of CHEBI:00000
 221
 222 [Term]
 223 id: CHEBI:16638
 224 name: 3-methylbutanal
 225 alt_id: CHEBI:11854
 226 alt_id: CHEBI:20124
 227 alt_id: CHEBI:1595
 228 subset: 3_STAR
 229 def: "A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives." []
 230 synonym: "3-methylbutyraldehyde" RELATED [ChEBI]
 231 synonym: "Isovaleral" RELATED [ChemIDplus]
 232 synonym: "iso-C4H9CHO" RELATED [NIST_Chemistry_WebBook]
 233 synonym: "Isopentaldehyde" RELATED [ChemIDplus]
 234 synonym: "3-methylbutanal" EXACT IUPAC_NAME [IUPAC]
 235 synonym: "Isovalerylaldehyde" RELATED [ChemIDplus]
 236 synonym: "Isoamyl aldehyde" RELATED [ChemIDplus]
 237 synonym: "beta-Methylbutanal" RELATED [NIST_Chemistry_WebBook]
 238 synonym: "3-Methylbutanal" EXACT [KEGG_COMPOUND]
 239 synonym: "Isovaleraldehyde" RELATED [KEGG_COMPOUND]
 240 synonym: "86.13230" RELATED MASS [ChEBI]
 241 synonym: "86.073" RELATED MONOISOTOPIC_MASS [ChEBI]
 242 synonym: "C5H10O" RELATED FORMULA [ChEBI]
 243 synonym: "86.073" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
 244 synonym: "0" RELATED CHARGE [ChEBI]
 245 synonym: "C5H10O" RELATED FORMULA [KEGG_COMPOUND]
 246 synonym: "CC(C)CC=O" RELATED SMILES [ChEBI]
 247 synonym: "InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI]
 248 synonym: "YGHRJJRRZDOVPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 249 xref: MetaCyc:CPD-7031
 250 xref: CAS:590-86-3 "ChemIDplus"
 251 xref: Reaxys:773692 "Reaxys"
 252 xref: HMDB:HMDB06478
 253 xref: Wikipedia:Isovaleraldehyde
 254 xref: PMID:23182362 "Europe PMC"
 255 xref: PMID:24295708 "Europe PMC"
 256 xref: Beilstein:773692 "Beilstein"
 257 xref: KEGG:C07329
 258 xref: CAS:590-86-3 "KEGG COMPOUND"
 259 relationship: has_role CHEBI:35617
 260 relationship: has_role CHEBI:76924
 261 relationship: has_role CHEBI:27311
 262 relationship: has_role CHEBI:75772
 263 is_a: CHEBI:25282
 264 relationship: variable_of CHEBI:00000
 265
 266 [Term]
 267 id: CHEBI:16182
 268 name: 2-methylbutanal
 269 alt_id: CHEBI:1200
 270 alt_id: CHEBI:19692
 271 alt_id: CHEBI:11615
 272 subset: 3_STAR
 273 def: "A methylbutanal carrying a methyl group at position 2." []
 274 synonym: "2-methylbutanal" EXACT [UniProt]
 275 synonym: "2-methylbutanal" EXACT IUPAC_NAME [IUPAC]
 276 synonym: "2-Methylbutyraldehyde" RELATED [KEGG_COMPOUND]
 277 synonym: "2-Methylbutanal" EXACT [KEGG_COMPOUND]
 278 synonym: "2-methylbutyraldehyde" RELATED [ChEBI]
 279 synonym: "86.13230" RELATED MASS [ChEBI]
 280 synonym: "86.073" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
 281 synonym: "0" RELATED CHARGE [ChEBI]
 282 synonym: "C5H10O" RELATED FORMULA [KEGG_COMPOUND]
 283 synonym: "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI]
 284 synonym: "BYGQBDHUGHBGMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 285 synonym: "[H]C(=O)C(C)CC" RELATED SMILES [ChEBI]
 286 xref: Reaxys:1633540 "Reaxys"
 287 xref: PMID:25315151 "Europe PMC"
 288 xref: PMID:23461409 "Europe PMC"
 289 xref: CAS:96-17-3 "ChemIDplus"
 290 xref: PMID:24281757 "Europe PMC"
 291 xref: PMID:25148982 "Europe PMC"
 292 xref: PMID:15667998 "Europe PMC"
 293 xref: PMID:24295708 "Europe PMC"
 294 xref: HMDB:HMDB31526
 295 xref: CAS:96-17-3 "KEGG COMPOUND"
 296 xref: KEGG:C02223
 297 relationship: has_role CHEBI:27311
 298 relationship: has_role CHEBI:76924
 299 relationship: has_role CHEBI:75772
 300 is_a: CHEBI:49188
 301 is_a: CHEBI:25282
 302 relationship: variable_of CHEBI:00000
 303
 304 [Term]
 305 id: CHEBI:15688
 306 name: acetoin
 307 alt_id: CHEBI:11831
 308 alt_id: CHEBI:2397
 309 alt_id: CHEBI:22181
 310 alt_id: CHEBI:13707
 311 subset: 3_STAR
 312 def: "A methyl ketone that is butan-2-one substituted by a hydroxy group at position 3." []
 313 synonym: "(S)-2-Acetoin" RELATED [KEGG_COMPOUND]
 314 synonym: "gamma-Hydroxy-beta-oxobutane" RELATED [ChemIDplus]
 315 synonym: "1-Hydroxyethyl methyl ketone" RELATED [ChemIDplus]
 316 synonym: "2-Hydroxy-3-butanone" RELATED [ChemIDplus]
 317 synonym: "Acetyl methyl carbinol" RELATED [ChemIDplus]
 318 synonym: "2,3-Butanolone" RELATED [ChemIDplus]
 319 synonym: "acetoin" EXACT [UniProt]
 320 synonym: "2-Acetoin" RELATED [KEGG_COMPOUND]
 321 synonym: "3-Hydroxybutan-2-one" RELATED [KEGG_COMPOUND]
 322 synonym: "Acetoin" EXACT [KEGG_COMPOUND]
 323 synonym: "3-Hydroxy-2-butanone" RELATED [KEGG_COMPOUND]
 324 synonym: "Dimethylketol" RELATED [KEGG_COMPOUND]
 325 synonym: "3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC]
 326 synonym: "88.10512" RELATED MASS [ChEBI]
 327 synonym: "88.052" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
 328 synonym: "0" RELATED CHARGE [ChEBI]
 329 synonym: "C4H8O2" RELATED FORMULA [KEGG_COMPOUND]
 330 synonym: "ROWKJAVDOGWPAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 331 synonym: "CC(O)C(C)=O" RELATED SMILES [ChEBI]
 332 synonym: "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" RELATED InChI [ChEBI]
 333 xref: DrugBank:DB02788
 334 xref: CAS:513-86-0 "ChemIDplus"
 335 xref: KEGG:C01769
 336 xref: KEGG:C00466
 337 xref: CAS:513-86-0 "KEGG COMPOUND"
 338 is_a: CHEBI:51867
 339 relationship: has_role CHEBI:25212
 340 is_a: CHEBI:35681
 341 relationship: variable_of CHEBI:00000
 342
 343 [Term]
 344 id: CHEBI:89945
 345 name: 1-Penten-3-one
 346 subset: 2_STAR
 347 synonym: "Ethyl vinyl ketone" RELATED [HMDB]
 348 synonym: "FEMA 3382" RELATED [HMDB]
 349 synonym: "Propionylethylene" RELATED [HMDB]
 350 synonym: "1-Pentene-3-one" RELATED [HMDB]
 351 synonym: "Vinyl ethyl ketone" RELATED [HMDB]
 352 synonym: "Penten-3-one" RELATED [HMDB]
 353 synonym: "Ethylvinylketone" RELATED [HMDB]
 354 synonym: "Pent-1-en-3-one" RELATED [HMDB]
 355 synonym: "1-Penten-3-one (ethyl vinyl ketone)" RELATED [HMDB]
 356 synonym: "Pentenone" RELATED [HMDB]
 357 synonym: "C2H5COCH=CH2" RELATED [HMDB]
 358 synonym: "pent-1-en-3-one" EXACT IUPAC_NAME [HMDB]
 359 synonym: "Ethylvinyl ketone" RELATED [HMDB]
 360 synonym: "Ketone, ethyl vinyl" RELATED [HMDB]
 361 synonym: "0" RELATED CHARGE [HMDB]
 362 synonym: "C5H8O" RELATED FORMULA [HMDB]
 363 synonym: "84.117" RELATED MASS [HMDB]
 364 synonym: "84.058" RELATED MONOISOTOPIC_MASS [HMDB]
 365 synonym: "InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI]
 366 synonym: "C=CC(CC)=O" RELATED SMILES [ChEBI]
 367 synonym: "JLIDVCMBCGBIEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 368 xref: PMID:24421258 "Europe PMC"
 369 xref: KNApSAcK:C00035785
 370 xref: HMDB:HMDB31607
 371 xref: CAS:1629-58-9 "KEGG COMPOUND"
 372 xref: PMID:21386183 "Europe PMC"
 373 is_a: CHEBI:78840
 374 relationship: has_functional_parent CHEBI:18308
 375 relationship: variable_of CHEBI:00000
 376
 377 [Term]
 378 id: CHEBI:40116
 379 name: propyl acetate
 380 subset: 3_STAR
 381 def: "An  acetate ester obtained by the formal condensation of acetic acid with propanol." []
 382 synonym: "propyl ethanoate" RELATED [ChEBI]
 383 synonym: "1-acetoxypropane" RELATED [ChEBI]
 384 synonym: "propyl acetate" EXACT IUPAC_NAME [IUPAC]
 385 synonym: "n-Propyl acetate" RELATED [NIST_Chemistry_WebBook]
 386 synonym: "C5H10O2" RELATED FORMULA [ChEBI]
 387 synonym: "102.068" RELATED MONOISOTOPIC_MASS [ChEBI]
 388 synonym: "102.13170" RELATED MASS [ChEBI]
 389 synonym: "0" RELATED CHARGE [ChEBI]
 390 synonym: "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" RELATED InChI [ChEBI]
 391 synonym: "YKYONYBAUNKHLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 392 synonym: "CCCOC(C)=O" RELATED SMILES [ChEBI]
 393 xref: PMID:22821412 "Europe PMC"
 394 xref: PDBeChem:4PA
 395 xref: DrugBank:DB01670
 396 xref: Wikipedia:Propyl_acetate
 397 xref: Patent:WO2011071131
 398 xref: HMDB:HMDB34237
 399 xref: CAS:109-60-4 "NIST Chemistry WebBook"
 400 xref: PMID:21535646 "Europe PMC"
 401 is_a: CHEBI:47622
 402 relationship: has_functional_parent CHEBI:28831
 403 relationship: has_role CHEBI:48318
 404 relationship: has_role CHEBI:76924
 405 relationship: variable_of CHEBI:00000
 406
 407 [Term]
 408 id: CHEBI:93781
 409 name: 2-[[6-(3-chloroanilino)-9-propan-2-yl-2-purinyl]amino]-3-methyl-1-butanol
 410 subset: 2_STAR
 411 synonym: "0" RELATED CHARGE [LINCS]
 412 synonym: "388.895" RELATED MASS [LINCS]
 413 synonym: "388.178" RELATED MONOISOTOPIC_MASS [LINCS]
 414 synonym: "C19H25ClN6O" RELATED FORMULA [LINCS]
 415 synonym: "InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)" RELATED InChI [ChEBI]
 416 synonym: "PMXCMJLOPOFPBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 417 synonym: "CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=CC=C3)Cl)N=CN2C(C)C" RELATED SMILES [ChEBI]
 418 xref: LINCS:LSM-4292
 419 is_a: CHEBI:20706
 420 relationship: variable_of CHEBI:00000
 421
 422 [Term]
 423 id: CHEBI:48945
 424 name: 2-methylbutan-1-ol
 425 subset: 3_STAR
 426 def: "A primary alcohol that is  isopentane substituted by a hydroxy group at position 1." []
 427 synonym: "methyl-2-butan-1-ol" RELATED [NIST_Chemistry_WebBook]
 428 synonym: "2-methylbutyl alcohol" RELATED [ChemIDplus]
 429 synonym: "2-methyl-1-butanol" RELATED [ChemIDplus]
 430 synonym: "2-methyl-n-butanol" RELATED [ChemIDplus]
 431 synonym: "2-methyl butanol-1" RELATED [ChemIDplus]
 432 synonym: "CH3CH2CH(CH3)CH2OH" RELATED [NIST_Chemistry_WebBook]
 433 synonym: "primary active amyl alcohol" RELATED [ChemIDplus]
 434 synonym: "active amyl alcohol" RELATED [NIST_Chemistry_WebBook]
 435 synonym: "2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC]
 436 synonym: "sec-butylcarbinol" RELATED [ChemIDplus]
 437 synonym: "2-methylbutanol" RELATED [NIST_Chemistry_WebBook]
 438 synonym: "active primary amyl alcohol" RELATED [ChemIDplus]
 439 synonym: "88.089" RELATED MONOISOTOPIC_MASS [ChEBI]
 440 synonym: "C5H12O" RELATED FORMULA [ChEBI]
 441 synonym: "88.14818" RELATED MASS [ChEBI]
 442 synonym: "0" RELATED CHARGE [ChEBI]
 443 synonym: "CCC(C)CO" RELATED SMILES [ChEBI]
 444 synonym: "QPRQEDXDYOZYLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 445 synonym: "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI]
 446 xref: HMDB:HMDB31527
 447 xref: MetaCyc:CPD-7033
 448 xref: PMID:22821412 "Europe PMC"
 449 xref: Reaxys:1718810 "Reaxys"
 450 xref: PMID:20812374 "Europe PMC"
 451 xref: CAS:137-32-6 "ChemIDplus"
 452 xref: Beilstein:1718810 "ChemIDplus"
 453 xref: Gmelin:600874 "Gmelin"
 454 xref: CAS:137-32-6 "NIST Chemistry WebBook"
 455 relationship: has_parent_hydride CHEBI:30362
 456 is_a: CHEBI:50584
 457 is_a: CHEBI:15734
 458 relationship: has_role CHEBI:75772
 459 relationship: variable_of CHEBI:00000
 460
 461 [Term]
 462 id: CHEBI:88419
 463 name: Tiglic aldehyde
 464 subset: 2_STAR
 465 synonym: "CH3CH=C(CH3)CHO" RELATED [HMDB]
 466 synonym: "Tiglaldehyde (2-Methyl-2-butenal)" RELATED [HMDB]
 467 synonym: "(E)-2-Methyl-2-butenal" RELATED [HMDB]
 468 synonym: "2-Methylbut-(E)-2-enal" RELATED [HMDB]
 469 synonym: "2-Methyl-2-butenal, (E)" RELATED [HMDB]
 470 synonym: "E-2-Methyl-2-butenal" RELATED [HMDB]
 471 synonym: "(E)-2-Methylbut-2-enal" RELATED [HMDB]
 472 synonym: "2-Butenal,2-methyl-(Z)-" RELATED [HMDB]
 473 synonym: "2-Methyl-(E)-Crotonaldehyde" RELATED [HMDB]
 474 synonym: "2-Methyl-2(E)-butenal" RELATED [HMDB]
 475 synonym: "2-Methyl-Crotonaldehyde" RELATED [HMDB]
 476 synonym: "2-Methyl-2-butenal, trans" RELATED [HMDB]
 477 synonym: "trans-2-Methyl-2-butenal" RELATED [HMDB]
 478 synonym: "FEMA 3407" RELATED [HMDB]
 479 synonym: "Tiglic acid aldehyde" RELATED [HMDB]
 480 synonym: "(2E)-2-Methyl-2-butenal" RELATED [HMDB]
 481 synonym: "2-Methyl-2-Butenal" RELATED [HMDB]
 482 synonym: "(E)-2-Methylcrotonaldehyde" RELATED [HMDB]
 483 synonym: "Tiglinaldehyde" RELATED [HMDB]
 484 synonym: "2-Methyl-(E)-2-Butenal" RELATED [HMDB]
 485 synonym: "trans-2-Methylcrotonaldehyde" RELATED [HMDB]
 486 synonym: "Crotonaldehyde, 2-methyl-, (E)- (8CI)" RELATED [HMDB]
 487 synonym: "2-Methyl-(E)-2-butenal" RELATED [HMDB]
 488 synonym: "Trans-tiglaldehyde" RELATED [HMDB]
 489 synonym: "Tiglaldehyde" RELATED [HMDB]
 490 synonym: "2-Methyl-(2E)-2-Butenal" RELATED [HMDB]
 491 synonym: "(E)-2-Methylbut-2-en-1-al" RELATED [HMDB]
 492 synonym: "trans-Tigaldehyde" RELATED [HMDB]
 493 synonym: "Tiglaldehyde" RELATED [HMDB]
 494 synonym: "2-Methyl-(2E)-2-Butenal" RELATED [HMDB]
 495 synonym: "(E)-2-Methylbut-2-en-1-al" RELATED [HMDB]
 496 synonym: "trans-Tigaldehyde" RELATED [HMDB]
 497 synonym: "(Z)-2-Butenal,2-methyl-" RELATED [HMDB]
 498 synonym: "(2Z)-2-methylbut-2-enal" EXACT IUPAC_NAME [HMDB]
 499 synonym: "trans-2,3-Dimethylacrolein" RELATED [HMDB]
 500 synonym: "0" RELATED CHARGE [HMDB]
 501 synonym: "C5H8O" RELATED FORMULA [HMDB]
 502 synonym: "84.117" RELATED MASS [HMDB]
 503 synonym: "84.058" RELATED MONOISOTOPIC_MASS [HMDB]
 504 synonym: "C/C=C(/C)\\C=O" RELATED SMILES [ChEBI]
 505 synonym: "ACWQBUSCFPJUPN-HYXAFXHYSA-N" RELATED InChIKey [ChEBI]
 506 synonym: "InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-" RELATED InChI [ChEBI]
 507 xref: PMID:24421258 "Europe PMC"
 508 xref: HMDB:HMDB31512
 509 xref: PMID:17314143 "Europe PMC"
 510 xref: CAS:497-03-0 "KEGG COMPOUND"
 511 xref: Wikipedia:Tiglic_aldehyde
 512 is_a: CHEBI:35188
 513 relationship: variable_of CHEBI:00000
 514
 515 [Term]
 516 id: CHEBI:61722
 517 name: 2-pentenal
 518 subset: 3_STAR
 519 def: "An enal consisting of pent-2-ene having an oxo group at the 1-position" []
 520 synonym: "beta-Aethyl-acrolein" RELATED [ChEBI]
 521 synonym: "3-ethylacrolein" RELATED [ChemIDplus]
 522 synonym: "gamma-methylcrotonaldehyde" RELATED [ChemIDplus]
 523 synonym: "3-ethylprop-2-enal" RELATED [ChEBI]
 524 synonym: "3-ethyl-2-propenal" RELATED [ChemIDplus]
 525 synonym: "pent-2-enal" EXACT IUPAC_NAME [IUPAC]
 526 synonym: "Propylidenacetaldehyd" RELATED [ChEBI]
 527 synonym: "84.11640" RELATED MASS [ChEBI]
 528 synonym: "C5H8O" RELATED FORMULA [ChEBI]
 529 synonym: "84.058" RELATED MONOISOTOPIC_MASS [ChEBI]
 530 synonym: "0" RELATED CHARGE [ChEBI]
 531 synonym: "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3" RELATED InChI [ChEBI]
 532 synonym: "[H]C(=O)C([H])=C([H])CC" RELATED SMILES [ChEBI]
 533 synonym: "DTCCTIQRPGSLPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 534 xref: CAS:764-39-6 "NIST Chemistry WebBook"
 535 xref: PMID:20736172 "Europe PMC"
 536 xref: Reaxys:1735648 "Reaxys"
 537 xref: CAS:764-39-6 "ChemIDplus"
 538 is_a: CHEBI:51688
 539 is_a: CHEBI:61870
 540 relationship: variable_of CHEBI:00000
 541
 542 [Term]
 543 id: CHEBI:50569
 544 name: isobutyl acetate
 545 subset: 3_STAR
 546 def: "The acetate ester of isobutanol." []
 547 synonym: "2-methyl-1-propyl acetate" RELATED [ChemIDplus]
 548 synonym: "beta-methylpropyl ethanoate" RELATED [NIST_Chemistry_WebBook]
 549 synonym: "acetic acid, isobutyl ester" RELATED [ChemIDplus]
 550 synonym: "2-methylpropyl ethanoate" RELATED [NIST_Chemistry_WebBook]
 551 synonym: "isobutyl acetate" EXACT IUPAC_NAME [IUPAC]
 552 synonym: "acetic acid, 2-methylpropyl ester" RELATED [ChemIDplus]
 553 synonym: "Isobutylacetat" RELATED [ChEBI]
 554 synonym: "i-butyl acetate" RELATED [NIST_Chemistry_WebBook]
 555 synonym: "isobutyl ethanoate" RELATED [NIST_Chemistry_WebBook]
 556 synonym: "Essigsaeureisobutylester" RELATED [ChEBI]
 557 synonym: "acetate d'isobutyle" RELATED [ChemIDplus]
 558 synonym: "Isobutylazetat" RELATED [ChEBI]
 559 synonym: "2-methylpropyl acetate" EXACT IUPAC_NAME [IUPAC]
 560 synonym: "C6H12O2" RELATED FORMULA [ChEBI]
 561 synonym: "116.15828" RELATED MASS [ChEBI]
 562 synonym: "116.084" RELATED MONOISOTOPIC_MASS [ChEBI]
 563 synonym: "0" RELATED CHARGE [ChEBI]
 564 synonym: "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" RELATED InChI [ChEBI]
 565 synonym: "CC(C)COC(C)=O" RELATED SMILES [ChEBI]
 566 synonym: "GJRQTCIYDGXPES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 567 xref: Gmelin:101394 "Gmelin"
 568 xref: CAS:110-19-0 "ChemIDplus"
 569 xref: Reaxys:1741909 "Reaxys"
 570 xref: CAS:110-19-0 "NIST Chemistry WebBook"
 571 xref: Beilstein:1741909 "Beilstein"
 572 xref: Wikipedia:Isobutyl_acetate
 573 relationship: has_functional_parent CHEBI:46645
 574 is_a: CHEBI:47622
 575 relationship: has_role CHEBI:75772
 576 relationship: variable_of CHEBI:00000
 577
 578 [Term]
 579 id: CHEBI:23292
 580 name: cis-3-hexenal
 581 subset: 3_STAR
 582 def: "The cis-isomer of 3-hexenal." []
 583 synonym: "(3Z)-hex-3-enal" EXACT IUPAC_NAME [IUPAC]
 584 synonym: "(3Z)-Hexenal" RELATED [KEGG_COMPOUND]
 585 synonym: "98.14300" RELATED MASS [ChEBI]
 586 synonym: "98.073" RELATED MONOISOTOPIC_MASS [ChEBI]
 587 synonym: "C6H10O" RELATED FORMULA [ChEBI]
 588 synonym: "0" RELATED CHARGE [ChEBI]
 589 synonym: "GXANMBISFKBPEX-ARJAWSKDSA-N" RELATED InChIKey [ChEBI]
 590 synonym: "CC\\C=C/CC=O" RELATED SMILES [ChEBI]
 591 synonym: "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-" RELATED InChI [ChEBI]
 592 xref: Reaxys:1720171 "Reaxys"
 593 xref: AGR:IND20511481 "Europe PMC"
 594 xref: KNApSAcK:C00000353
 595 xref: LIPID_MAPS_instance:LMFA06000110 "LIPID MAPS"
 596 xref: KEGG:C16310
 597 xref: PMID:14732275 "Europe PMC"
 598 xref: Patent:US4241098
 599 xref: HMDB:HMDB31498
 600 xref: AGR:IND44686640 "Europe PMC"
 601 xref: Wikipedia:Cis-3-Hexenal
 602 xref: CAS:6789-80-6 "ChemIDplus"
 603 xref: AGR:IND44685237 "Europe PMC"
 604 is_a: CHEBI:20030
 605 relationship: has_role CHEBI:35617
 606 relationship: has_role CHEBI:76924
 607 relationship: variable_of CHEBI:00000
 608
 609 [Term]
 610 id: CHEBI:88528
 611 name: hexanal
 612 subset: 3_STAR
 613 def: "A saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde." []
 614 synonym: "Caproic aldehyde" RELATED [LIPID_MAPS]
 615 synonym: "hexanal" EXACT [UniProt]
 616 synonym: "Aldehyde C-6" RELATED [ChemIDplus]
 617 synonym: "Hexaldehyde" RELATED [ChemIDplus]
 618 synonym: "Hexaldehyde" RELATED [HMDB]
 619 synonym: "n-Caproic aldehyde" RELATED [ChemIDplus]
 620 synonym: "Hexan-1-al" RELATED [NIST_Chemistry_WebBook]
 621 synonym: "N-Hexylaldehyde" RELATED [HMDB]
 622 synonym: "1-Hexanal" RELATED [ChemIDplus]
 623 synonym: "C6 aldehyde" RELATED [ChemIDplus]
 624 synonym: "Hexanaldehyde" RELATED [HMDB]
 625 synonym: "Hexylaldehyde" RELATED [HMDB]
 626 synonym: "Hexoic aldehyde" RELATED [ChemIDplus]
 627 synonym: "n-C5H11CHO" RELATED [NIST_Chemistry_WebBook]
 628 synonym: "Caproaldehyde" RELATED [HMDB]
 629 synonym: "hexanal" EXACT IUPAC_NAME [IUPAC]
 630 synonym: "N-Caproaldehyde" RELATED [HMDB]
 631 synonym: "N-Hexanal" RELATED [HMDB]
 632 synonym: "100.159" RELATED MASS [ChEBI]
 633 synonym: "C6H12O" RELATED FORMULA [ChEBI]
 634 synonym: "0" RELATED CHARGE [ChEBI]
 635 synonym: "100.089" RELATED MONOISOTOPIC_MASS [ChEBI]
 636 synonym: "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3" RELATED InChI [ChEBI]
 637 synonym: "C(CCC)CC([H])=O" RELATED SMILES [ChEBI]
 638 synonym: "JARKCYVAAOWBJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 639 xref: PMID:22284503 "Europe PMC"
 640 xref: CAS:66-25-1 "NIST Chemistry WebBook"
 641 xref: KNApSAcK:C00000357
 642 xref: PMID:17487452 "Europe PMC"
 643 xref: LIPID_MAPS_instance:LMFA06000109 "LIPID MAPS"
 644 xref: Beilstein:506198 "ChemIDplus"
 645 xref: MetaCyc:HEXANAL
 646 xref: HMDB:HMDB05994
 647 xref: PMID:19167006 "Europe PMC"
 648 xref: Wikipedia:Hexanal
 649 xref: Reaxys:506198 "Reaxys"
 650 xref: PMID:27025353 "Europe PMC"
 651 xref: CAS:66-25-1 "ChemIDplus"
 652 relationship: has_parent_hydride CHEBI:29021
 653 relationship: has_role CHEBI:84087
 654 is_a: CHEBI:133249
 655 relationship: variable_of CHEBI:00000
 656
 657 [Term]
 658 id: CHEBI:28484
 659 name: isovaleric acid
 660 alt_id: CHEBI:24930
 661 alt_id: CHEBI:6069
 662 alt_id: CHEBI:43426
 663 subset: 3_STAR
 664 def: "A C5, branched-chain saturated fatty acid." []
 665 synonym: "isobutylformic acid" RELATED [ChemIDplus]
 666 synonym: "beta-methylbutyric acid" RELATED [NIST_Chemistry_WebBook]
 667 synonym: "3-methylbutyric acid" RELATED [NIST_Chemistry_WebBook]
 668 synonym: "isopropylacetic acid" RELATED [ChemIDplus]
 669 synonym: "isopentanoic acid" RELATED [ChemIDplus]
 670 synonym: "3-Methylbuttersaeure" RELATED [ChEBI]
 671 synonym: "Isovalerate" RELATED [KEGG_COMPOUND]
 672 synonym: "3-methyl-n-butyric acid" RELATED [ChEBI]
 673 synonym: "delphinic acid" RELATED [ChemIDplus]
 674 synonym: "Isovaleriansaeure" RELATED [ChEBI]
 675 synonym: "Isovaleric acid" EXACT [KEGG_COMPOUND]
 676 synonym: "isovalerianic acid" RELATED [ChemIDplus]
 677 synonym: "3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC]
 678 synonym: "Isovaleric acid" EXACT [KEGG_COMPOUND]
 679 synonym: "3-Methylbutanoic acid" RELATED [KEGG_COMPOUND]
 680 synonym: "ISOVALERIC ACID" EXACT [PDBeChem]
 681 synonym: "102.068" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
 682 synonym: "102.13170" RELATED MASS [ChEBI]
 683 synonym: "0" RELATED CHARGE [ChEBI]
 684 synonym: "C5H10O2" RELATED FORMULA [KEGG_COMPOUND]
 685 synonym: "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI]
 686 synonym: "GWYFCOCPABKNJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 687 synonym: "CC(C)CC(O)=O" RELATED SMILES [ChEBI]
 688 xref: CAS:503-74-2 "NIST Chemistry WebBook"
 689 xref: Beilstein:1098522 "ChemIDplus"
 690 xref: PMID:12743728 "Europe PMC"
 691 xref: Gmelin:101117 "Gmelin"
 692 xref: DrugBank:DB03750
 693 xref: KNApSAcK:C00001189
 694 xref: LIPID_MAPS_instance:LMFA01020181 "LIPID MAPS"
 695 xref: CAS:503-74-2 "ChemIDplus"
 696 xref: KEGG:C08262
 697 xref: CAS:503-74-2 "KEGG COMPOUND"
 698 xref: PDBeChem:IVA
 699 is_a: CHEBI:26666
 700 is_a: CHEBI:38653
 701 is_a: CHEBI:39417
 702 relationship: is_conjugate_acid_of CHEBI:48942
 703 relationship: has_role CHEBI:76924
 704 relationship: has_role CHEBI:75768
 705 relationship: variable_of CHEBI:00000
 706
 707 [Term]
 708 id: CHEBI:19591
 709 name: 2-hexenal
 710 subset: 3_STAR
 711 def: "A hexenal having the double bond at the 2-position." []
 712 synonym: "alpha.beta-Hexylenaldehyd" RELATED [ChEBI]
 713 synonym: "2-hexenaldehyde" RELATED [ChEBI]
 714 synonym: "alpha,beta-hexylenaldehyde" RELATED [ChemIDplus]
 715 synonym: "hexen-2-al" RELATED [ChEBI]
 716 synonym: "3-propyl-acrolein" RELATED [ChEBI]
 717 synonym: "hexylenic aldehyde" RELATED [ChemIDplus]
 718 synonym: "beta-propylacrolein" RELATED [ChemIDplus]
 719 synonym: "hexen-2-en-1-al" RELATED [NIST_Chemistry_WebBook]
 720 synonym: "hex-2-enal" EXACT IUPAC_NAME [IUPAC]
 721 synonym: "leaf aldehyde" RELATED [ChemIDplus]
 722 synonym: "98.14300" RELATED MASS [ChEBI]
 723 synonym: "98.073" RELATED MONOISOTOPIC_MASS [ChEBI]
 724 synonym: "C6H10O" RELATED FORMULA [ChEBI]
 725 synonym: "0" RELATED CHARGE [ChEBI]
 726 synonym: "[H]C(=O)C([H])=C([H])CCC" RELATED SMILES [ChEBI]
 727 synonym: "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI]
 728 synonym: "MBDOYVRWFFCFHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 729 xref: PMID:26475511 "Europe PMC"
 730 xref: CAS:505-57-7 "NIST Chemistry WebBook"
 731 xref: Reaxys:1740988 "Reaxys"
 732 xref: PMID:20736172 "Europe PMC"
 733 xref: CAS:505-57-7 "ChemIDplus"
 734 xref: PMID:20936263 "Europe PMC"
 735 xref: LIPID_MAPS_instance:LMFA06000002 "LIPID MAPS"
 736 is_a: CHEBI:24578
 737 is_a: CHEBI:51688
 738 relationship: variable_of CHEBI:00000
 739
 740 [Term]
 741 id: CHEBI:28857
 742 name: (Z)-hex-3-en-1-ol
 743 alt_id: CHEBI:6398
 744 alt_id: CHEBI:20029
 745 subset: 3_STAR
 746 def: "A  primary alcohol that consists of (3Z)-hex-3-ene substituted by a hydroxy group at position 1." []
 747 synonym: "(3Z)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC]
 748 synonym: "cis-3-Hexen-1-ol" RELATED [KEGG_COMPOUND]
 749 synonym: "Blatteralkohol" RELATED [ChemIDplus]
 750 synonym: "(3Z)-3-Hexen-1-ol" RELATED [KEGG_COMPOUND]
 751 synonym: "(3Z)-hex-3-en-1-ol" RELATED [UniProt]
 752 synonym: "Leaf alcohol" RELATED [KEGG_COMPOUND]
 753 synonym: "3-Hexen-1-ol, (Z)-" RELATED [KEGG_COMPOUND]
 754 synonym: "100.159" RELATED MASS [ChEBI]
 755 synonym: "C6H12O" RELATED FORMULA [ChEBI]
 756 synonym: "100.089" RELATED MONOISOTOPIC_MASS [ChEBI]
 757 synonym: "0" RELATED CHARGE [ChEBI]
 758 synonym: "C6H12O" RELATED FORMULA [KEGG_COMPOUND]
 759 synonym: "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-" RELATED InChI [ChEBI]
 760 synonym: "UFLHIIWVXFIJGU-ARJAWSKDSA-N" RELATED InChIKey [ChEBI]
 761 synonym: "CC/C=C\\CCO" RELATED SMILES [ChEBI]
 762 xref: LIPID_MAPS_instance:LMFA05000059 "LIPID MAPS"
 763 xref: PMID:23923622 "Europe PMC"
 764 xref: PMID:23678819 "Europe PMC"
 765 xref: PMID:24301200 "Europe PMC"
 766 xref: PMID:23749439 "Europe PMC"
 767 xref: Wikipedia:Cis-3-Hexen-1-ol
 768 xref: KNApSAcK:C00000356
 769 xref: HMDB:HMDB30003
 770 xref: CAS:928-96-1 "ChemIDplus"
 771 xref: Reaxys:1719712 "Reaxys"
 772 xref: MetaCyc:CIS-3-HEXENOL
 773 xref: CAS:928-96-1 "KEGG COMPOUND"
 774 xref: KEGG:C08492
 775 relationship: has_role CHEBI:24850
 776 relationship: has_role CHEBI:76924
 777 is_a: CHEBI:15734
 778 relationship: variable_of CHEBI:00000
 779
 780 [Term]
 781 id: CHEBI:87393
 782 name: hexan-1-ol
 783 alt_id: CHEBI:87439
 784 alt_id: CHEBI:43057
 785 subset: 3_STAR
 786 def: "A primary alcohol that is hexane substituted by a hydroxy group at position 1." []
 787 synonym: "Caproic alcohol" RELATED [ChemIDplus]
 788 synonym: "hexanol" RELATED [ChEBI]
 789 synonym: "n-Hexyl alcohol" RELATED [ChemIDplus]
 790 synonym: "1-Hexyl alcohol" RELATED [ChemIDplus]
 791 synonym: "1-Hydroxyhexane" RELATED [ChemIDplus]
 792 synonym: "hexan-1-ol" EXACT IUPAC_NAME [IUPAC]
 793 synonym: "102.104" RELATED MONOISOTOPIC_MASS [ChEBI]
 794 synonym: "102.17480" RELATED MASS [ChEBI]
 795 synonym: "C6H14O" RELATED FORMULA [ChEBI]
 796 synonym: "0" RELATED CHARGE [ChEBI]
 797 synonym: "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" RELATED InChI [ChEBI]
 798 synonym: "CCCCCCO" RELATED SMILES [ChEBI]
 799 synonym: "ZSIAUFGUXNUGDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 800 xref: CAS:111-27-3 "ChemIDplus"
 801 xref: CAS:111-27-3 "NIST Chemistry WebBook"
 802 xref: PMID:24634069 "Europe PMC"
 803 xref: Reaxys:969167 "Reaxys"
 804 xref: HMDB:HMDB12971
 805 xref: Wikipedia:1-Hexanol
 806 xref: PMID:24508043 "Europe PMC"
 807 xref: PDBeChem:HE2
 808 is_a: CHEBI:15734
 809 relationship: has_role CHEBI:76924
 810 relationship: variable_of CHEBI:00000
 811
 812 [Term]
 813 id: CHEBI:50585
 814 name: 2-methylbutyl acetate
 815 subset: 3_STAR
 816 def: "The  acetate ester of 2-methylbutan-1-ol." []
 817 synonym: "2-methyl-1-butyl acetate" RELATED [ChemIDplus]
 818 synonym: "acetic acid 2-methylbutyl ester" RELATED [NIST_Chemistry_WebBook]
 819 synonym: "2-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC]
 820 synonym: "2-methyl-1-butanol acetate" RELATED [NIST_Chemistry_WebBook]
 821 synonym: "2-methylbutanol acetate" RELATED [NIST_Chemistry_WebBook]
 822 synonym: "130.099" RELATED MONOISOTOPIC_MASS [ChEBI]
 823 synonym: "C7H14O2" RELATED FORMULA [ChEBI]
 824 synonym: "0" RELATED CHARGE [ChEBI]
 825 synonym: "130.18486" RELATED MASS [ChEBI]
 826 synonym: "CCC(C)COC(C)=O" RELATED SMILES [ChEBI]
 827 synonym: "XHIUFYZDQBSEMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 828 synonym: "InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI]
 829 xref: CAS:624-41-9 "NIST Chemistry WebBook"
 830 xref: Beilstein:1720551 "Beilstein"
 831 xref: CAS:624-41-9 "ChemIDplus"
 832 relationship: has_functional_parent CHEBI:48945
 833 is_a: CHEBI:47622
 834 relationship: has_role CHEBI:25212
 835 relationship: has_role CHEBI:75772
 836 relationship: variable_of CHEBI:00000
 837
 838 [Term]
 839 id: CHEBI:49017
 840 name: 3-methylthiopropanal
 841 subset: 3_STAR
 842 synonym: "3-(Methylmercapto)propionaldehyde" RELATED [ChemIDplus]
 843 synonym: "3-(methylsulfanyl)propanal" EXACT IUPAC_NAME [IUPAC]
 844 synonym: "4-Thiapentanal" RELATED [ChemIDplus]
 845 synonym: "3-(Methylthio)propionaldehyde" RELATED [ChemIDplus]
 846 synonym: "beta-(Methylmercapto)propionaldehyde" RELATED [NIST_Chemistry_WebBook]
 847 synonym: "beta-(Methylthio)propionaldehyde" RELATED [NIST_Chemistry_WebBook]
 848 synonym: "methional" RELATED [ChemIDplus]
 849 synonym: "3-(Methylthio)propanal" RELATED [ChemIDplus]
 850 synonym: "104.030" RELATED MONOISOTOPIC_MASS [ChemIDplus]
 851 synonym: "C4H8OS" RELATED FORMULA [ChemIDplus]
 852 synonym: "104.17172" RELATED MASS [ChEBI]
 853 synonym: "0" RELATED CHARGE [ChEBI]
 854 synonym: "CSCCC=O" RELATED SMILES [ChEBI]
 855 synonym: "CLUWOWRTHNNBBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 856 synonym: "InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3" RELATED InChI [ChEBI]
 857 xref: CAS:3268-49-3 "ChemIDplus"
 858 xref: Beilstein:1739289 "Beilstein"
 859 relationship: has_role CHEBI:49023
 860 relationship: has_functional_parent CHEBI:17153
 861 is_a: CHEBI:22327
 862 relationship: variable_of CHEBI:00000
 863
 864 [Term]
 865 id: CHEBI:61724
 866 name: hept-2-enal
 867 subset: 3_STAR
 868 def: "An enal consisting of hept-2-ene having an oxo group at the 1-position." []
 869 synonym: "butylacrolein" RELATED [ChemIDplus]
 870 synonym: "2-heptenal" RELATED [ChemIDplus]
 871 synonym: "hept-2-enal" EXACT IUPAC_NAME [IUPAC]
 872 synonym: "3-butylacrolein" RELATED [ChemIDplus]
 873 synonym: "C7H12O" RELATED FORMULA [ChEBI]
 874 synonym: "112.16960" RELATED MASS [ChEBI]
 875 synonym: "112.089" RELATED MONOISOTOPIC_MASS [ChEBI]
 876 synonym: "0" RELATED CHARGE [ChEBI]
 877 synonym: "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3" RELATED InChI [ChEBI]
 878 synonym: "NDFKTBCGKNOHPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 879 synonym: "[H]C(=O)C([H])=C([H])CCCC" RELATED SMILES [ChEBI]
 880 xref: Reaxys:1745160 "Reaxys"
 881 xref: LIPID_MAPS_instance:LMFA06000019 "LIPID MAPS"
 882 xref: CAS:2463-63-0 "ChemIDplus"
 883 xref: CAS:2463-63-0 "NIST Chemistry WebBook"
 884 xref: PMID:20736172 "Europe PMC"
 885 xref: PMID:18875127 "Europe PMC"
 886 is_a: CHEBI:61870
 887 is_a: CHEBI:51688
 888 relationship: variable_of CHEBI:00000
 889
 890 [Term]
 891 id: CHEBI:17169
 892 name: benzaldehyde
 893 alt_id: CHEBI:3019
 894 alt_id: CHEBI:13875
 895 alt_id: CHEBI:22697
 896 subset: 3_STAR
 897 def: "An arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes." []
 898 synonym: "Benzenecarboxaldehyde" RELATED [ChemIDplus]
 899 synonym: "Benzoic acid aldehyde" RELATED [HMDB]
 900 synonym: "benzaldehyde" EXACT IUPAC_NAME [IUPAC]
 901 synonym: "Phenylmethanal" RELATED [ChemIDplus]
 902 synonym: "Phenylformaldehyde" RELATED [HMDB]
 903 synonym: "Benzenemethylal" RELATED [ChemIDplus]
 904 synonym: "Benzylaldehyde" RELATED [NIST_Chemistry_WebBook]
 905 synonym: "benzaldehyde" EXACT [UniProt]
 906 synonym: "Benzoic aldehyde" RELATED [ChemIDplus]
 907 synonym: "Benzene carbaldehyde" RELATED [ChemIDplus]
 908 synonym: "Synthetic oil of bitter almond" RELATED [ChemIDplus]
 909 synonym: "Benzenecarbonal" RELATED [ChemIDplus]
 910 synonym: "Benzanoaldehyde" RELATED [HMDB]
 911 synonym: "Ethereal oil of bitter almonds" RELATED [HMDB]
 912 synonym: "Benzene carboxaldehyde" RELATED [ChemIDplus]
 913 synonym: "Artificial almond oil" RELATED [ChemIDplus]
 914 synonym: "Benzoic aldehyde" RELATED [KEGG_COMPOUND]
 915 synonym: "Benzaldehyde" EXACT [KEGG_COMPOUND]
 916 synonym: "C7H6O" RELATED FORMULA [ChEBI]
 917 synonym: "106.12190" RELATED MASS [ChEBI]
 918 synonym: "106.042" RELATED MONOISOTOPIC_MASS [ChEBI]
 919 synonym: "0" RELATED CHARGE [ChEBI]
 920 synonym: "O=Cc1ccccc1" RELATED SMILES [ChEBI]
 921 synonym: "HUMNYLRZRPPJDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 922 synonym: "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI]
 923 xref: Reaxys:471223 "Reaxys"
 924 xref: MetaCyc:BENZALDEHYDE
 925 xref: PMID:12692643 "Europe PMC"
 926 xref: PMID:21035797 "Europe PMC"
 927 xref: KEGG:D02314
 928 xref: PMID:15087594 "Europe PMC"
 929 xref: PMID:12738275 "Europe PMC"
 930 xref: PMID:20878540 "Europe PMC"
 931 xref: PMID:23263855 "Europe PMC"
 932 xref: Wikipedia:Benzaldehyde
 933 xref: PMID:21828928 "Europe PMC"
 934 xref: PDBeChem:HBX
 935 xref: PMID:15658857 "Europe PMC"
 936 xref: PMID:16557466 "Europe PMC"
 937 xref: CAS:100-52-7 "ChemIDplus"
 938 xref: CAS:100-52-7 "NIST Chemistry WebBook"
 939 xref: HMDB:HMDB06115
 940 xref: PMID:16248550 "Europe PMC"
 941 xref: PMID:16508147 "Europe PMC"
 942 xref: PMID:18348134 "Europe PMC"
 943 xref: PMID:12746108 "Europe PMC"
 944 xref: PMID:21538605 "Europe PMC"
 945 xref: KEGG:C00193
 946 xref: PMID:20733068 "Europe PMC"
 947 xref: PMID:11943806 "Europe PMC"
 948 xref: PMID:21773601 "Europe PMC"
 949 xref: PMID:1388821 "Europe PMC"
 950 xref: KEGG:C00261
 951 xref: CAS:100-52-7 "KEGG COMPOUND"
 952 xref: UM-BBD_compID:c0279 "ChEBI"
 953 relationship: has_role CHEBI:35617
 954 relationship: has_role CHEBI:48318
 955 relationship: has_role CHEBI:62873
 956 relationship: has_role CHEBI:76924
 957 relationship: has_role CHEBI:77118
 958 relationship: has_role CHEBI:65001
 959 is_a: CHEBI:22698
 960 relationship: variable_of CHEBI:00000
 961
 962 [Term]
 963 id: CHEBI:16310
 964 name: sulcatone
 965 alt_id: CHEBI:9324
 966 alt_id: CHEBI:15134
 967 alt_id: CHEBI:26818
 968 subset: 3_STAR
 969 def: "A  heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil." []
 970 synonym: "6-methylhept-5-en-2-one" EXACT IUPAC_NAME [IUPAC]
 971 synonym: "6-Methyl-5-hepten-2-one" RELATED [KEGG_COMPOUND]
 972 synonym: "Sulcatone" EXACT [KEGG_COMPOUND]
 973 synonym: "6-Methylhept-5-en-2-one" RELATED [KEGG_COMPOUND]
 974 synonym: "6-methyl-5-hepten-2-one" RELATED [ChEBI]
 975 synonym: "6-methylhept-5-en-2-one" RELATED [ChEBI]
 976 synonym: "126.104" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
 977 synonym: "126.196" RELATED MASS [ChEBI]
 978 synonym: "C8H14O" RELATED FORMULA [ChEBI]
 979 synonym: "0" RELATED CHARGE [ChEBI]
 980 synonym: "C8H14O" RELATED FORMULA [KEGG_COMPOUND]
 981 synonym: "InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI]
 982 synonym: "UHEPJGULSIKKTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
 983 synonym: "CC(=CCCC(=O)C)C" RELATED SMILES [ChEBI]
 984 xref: HMDB:HMDB35915
 985 xref: PMID:23590828 "Europe PMC"
 986 xref: CAS:110-93-0 "NIST Chemistry WebBook"
 987 xref: Reaxys:1741705 "Reaxys"
 988 xref: CAS:110-93-0 "ChemIDplus"
 989 xref: PMID:24627092 "Europe PMC"
 990 xref: KNApSAcK:C00011400
 991 xref: CAS:110-93-0 "KEGG COMPOUND"
 992 xref: KEGG:C07287
 993 is_a: CHEBI:51867
 994 relationship: has_role CHEBI:72575
 995 relationship: has_role CHEBI:27311
 996 relationship: has_role CHEBI:76924
 997 is_a: CHEBI:24523
 998 relationship: variable_of CHEBI:00000
 999
1000 [Term]
1001 id: CHEBI:17935
1002 name: octanal
1003 alt_id: CHEBI:25641
1004 alt_id: CHEBI:11268
1005 alt_id: CHEBI:659
1006 subset: 3_STAR
1007 def: "A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid)." []
1008 synonym: "n-caprylaldehyde" RELATED [NIST_Chemistry_WebBook]
1009 synonym: "octanoic aldehyde" RELATED [NIST_Chemistry_WebBook]
1010 synonym: "octanaldehyde" RELATED [NIST_Chemistry_WebBook]
1011 synonym: "Oktanal" RELATED [ChEBI]
1012 synonym: "n-octaldehyde" RELATED [ChemIDplus]
1013 synonym: "n-octylal" RELATED [ChemIDplus]
1014 synonym: "aldehyde C-8" RELATED [ChemIDplus]
1015 synonym: "Caprylaldehyd" RELATED [ChEBI]
1016 synonym: "Kaprylaldehyd" RELATED [ChEBI]
1017 synonym: "Octylaldehyd" RELATED [ChEBI]
1018 synonym: "octanal" EXACT IUPAC_NAME [IUPAC]
1019 synonym: "caprylic aldehyde" RELATED [ChemIDplus]
1020 synonym: "n-octanal" RELATED [ChemIDplus]
1021 synonym: "octylaldehyde" RELATED [NIST_Chemistry_WebBook]
1022 synonym: "C-8 aldehyde" RELATED [NIST_Chemistry_WebBook]
1023 synonym: "n-octyl aldehyde" RELATED [NIST_Chemistry_WebBook]
1024 synonym: "caprylaldehyde" RELATED [LIPID_MAPS]
1025 synonym: "Oktylaldehyd" RELATED [ChEBI]
1026 synonym: "octanal" EXACT [UniProt]
1027 synonym: "octan-1-al" RELATED [ChEBI]
1028 synonym: "1-Caprylaldehyde" RELATED [KEGG_COMPOUND]
1029 synonym: "1-Octylaldehyde" RELATED [KEGG_COMPOUND]
1030 synonym: "1-Octanal" RELATED [KEGG_COMPOUND]
1031 synonym: "1-Octaldehyde" RELATED [KEGG_COMPOUND]
1032 synonym: "128.120" RELATED MONOISOTOPIC_MASS [ChEBI]
1033 synonym: "128.120" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1034 synonym: "C8H16O" RELATED FORMULA [ChEBI]
1035 synonym: "128.21200" RELATED MASS [ChEBI]
1036 synonym: "0" RELATED CHARGE [ChEBI]
1037 synonym: "CCCCCCCC=O" RELATED SMILES [ChEBI]
1038 synonym: "NUJGJRNETVAIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1039 synonym: "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" RELATED InChI [ChEBI]
1040 xref: PDBeChem:OYA
1041 xref: CAS:124-13-0 "NIST Chemistry WebBook"
1042 xref: Patent:US2012164085
1043 xref: Beilstein:1744086 "ChemIDplus"
1044 xref: Wikipedia:Octanal
1045 xref: LIPID_MAPS_instance:LMFA06000028 "LIPID MAPS"
1046 xref: KNApSAcK:C00030880
1047 xref: Gmelin:101464 "Gmelin"
1048 xref: MetaCyc:CPD-371
1049 xref: PMID:24295708 "Europe PMC"
1050 xref: Reaxys:1744086 "Reaxys"
1051 xref: HMDB:HMDB01140
1052 xref: PMID:24130214 "Europe PMC"
1053 xref: PMID:24001856 "Europe PMC"
1054 xref: UM-BBD_compID:c0046 "UM-BBD"
1055 xref: CAS:124-13-0 "ChemIDplus"
1056 xref: KEGG:C01545
1057 xref: CAS:124-13-0 "KEGG COMPOUND"
1058 relationship: has_role CHEBI:76924
1059 is_a: CHEBI:133249
1060 relationship: variable_of CHEBI:00000
1061
1062 [Term]
1063 id: CHEBI:133683
1064 name: 2-isobutylthiazole
1065 subset: 3_STAR
1066 def: "A 1,3-thiazole in which the hydrogen at position 2 has been replaced by an isobutyl group. A food flavour component with a green note that adds the characteristics of ripe tomatoes. Used in blackcurrent, papaya, melon, raspberry, and roast beef flavours, it also enhances the flavour of fresh lime." []
1067 synonym: "FEMA No. 3134" RELATED [ChemIDplus]
1068 synonym: "FEMA 3134" RELATED [ChEBI]
1069 synonym: "2-isobutyl-1,3-thiazole" EXACT IUPAC_NAME [IUPAC]
1070 synonym: "2-(2-methylpropyl)-1,3-thiazole" RELATED [NIST_Chemistry_WebBook]
1071 synonym: "2-(2-methylpropyl)thiazole" RELATED [ChemIDplus]
1072 synonym: "141.235" RELATED MASS [ChEBI]
1073 synonym: "C7H11NS" RELATED FORMULA [ChEBI]
1074 synonym: "141.061" RELATED MONOISOTOPIC_MASS [ChEBI]
1075 synonym: "0" RELATED CHARGE [ChEBI]
1076 synonym: "InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3" RELATED InChI [ChEBI]
1077 synonym: "N1=C(SC=C1)CC(C)C" RELATED SMILES [ChEBI]
1078 synonym: "CMPVUVUNJQERIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1079 xref: PMID:22998013 "Europe PMC"
1080 xref: PMID:12358442 "Europe PMC"
1081 xref: PMID:3245266 "Europe PMC"
1082 xref: CAS:18640-74-9 "ChemIDplus"
1083 xref: CAS:18640-74-9 "NIST Chemistry WebBook"
1084 xref: Reaxys:507823 "Reaxys"
1085 xref: PMID:20492278 "Europe PMC"
1086 xref: PMID:18459793 "Europe PMC"
1087 xref: PMID:21536621 "Europe PMC"
1088 xref: YMDB:YMDB01585
1089 xref: PMID:12537448 "Europe PMC"
1090 xref: PMID:21436234 "Europe PMC"
1091 xref: HMDB:HMDB31862
1092 is_a: CHEBI:38418
1093 relationship: has_role CHEBI:35617
1094 relationship: has_role CHEBI:26013
1095 relationship: has_role CHEBI:77523
1096 relationship: variable_of CHEBI:00000
1097
1098 [Term]
1099 id: CHEBI:16424
1100 name: phenylacetaldehyde
1101 alt_id: CHEBI:14778
1102 alt_id: CHEBI:43163
1103 alt_id: CHEBI:8084
1104 alt_id: CHEBI:25972
1105 subset: 3_STAR
1106 def: "An aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds." []
1107 synonym: "2-Phenylethanal" RELATED [ChemIDplus]
1108 synonym: "Hyacinthin" RELATED [ChemIDplus]
1109 synonym: "2-phenylacetaldehyde" RELATED [NIST_Chemistry_WebBook]
1110 synonym: "Benzacetaldehyde" RELATED [NIST_Chemistry_WebBook]
1111 synonym: "phenylacetaldehyde" EXACT IUPAC_NAME [IUPAC]
1112 synonym: "Benzeneacetaldehyde" RELATED [HMDB]
1113 synonym: "alpha-tolualdehyde" RELATED [HMDB]
1114 synonym: "Phenylacetic aldehyde" RELATED [HMDB]
1115 synonym: "alpha-phenylacetaldehyde" RELATED [HMDB]
1116 synonym: "Phenacetaldehyde" RELATED [HMDB]
1117 synonym: "1-Oxo-2-phenylethane" RELATED [ChemIDplus]
1118 synonym: "alpha-toluic aldehyde" RELATED [HMDB]
1119 synonym: "phenylacetaldehyde" EXACT [UniProt]
1120 synonym: "PHENYLACETALDEHYDE" EXACT [PDBeChem]
1121 synonym: "alpha-Tolualdehyde" RELATED [KEGG_COMPOUND]
1122 synonym: "Phenylacetaldehyde" EXACT [KEGG_COMPOUND]
1123 synonym: "alpha-tolualdehyde" RELATED [ChEBI]
1124 synonym: "120.14850" RELATED MASS [ChEBI]
1125 synonym: "C8H8O" RELATED FORMULA [ChEBI]
1126 synonym: "120.058" RELATED MONOISOTOPIC_MASS [ChEBI]
1127 synonym: "0" RELATED CHARGE [ChEBI]
1128 synonym: "DTUQWGWMVIHBKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1129 synonym: "[H]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI]
1130 synonym: "InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" RELATED InChI [ChEBI]
1131 xref: PMID:21495722 "Europe PMC"
1132 xref: DrugBank:DB02178
1133 xref: MetaCyc:PHENYLACETALDEHYDE
1134 xref: CAS:122-78-1 "NIST Chemistry WebBook"
1135 xref: Reaxys:385791 "Reaxys"
1136 xref: PMID:14698165 "Europe PMC"
1137 xref: HMDB:HMDB06236
1138 xref: Wikipedia:Phenylacetaldehyde
1139 xref: PMID:16557466 "Europe PMC"
1140 xref: PMID:21627324 "Europe PMC"
1141 xref: KNApSAcK:C00007535
1142 xref: CAS:122-78-1 "ChemIDplus"
1143 xref: Beilstein:385791 "Beilstein"
1144 xref: PMID:18954073 "Europe PMC"
1145 xref: PDBeChem:HY1
1146 xref: CAS:122-78-1 "KEGG COMPOUND"
1147 xref: KEGG:C00601
1148 xref: UM-BBD_compID:c0210 "ChEBI"
1149 is_a: CHEBI:73359
1150 relationship: has_role CHEBI:77746
1151 relationship: has_role CHEBI:75772
1152 relationship: has_role CHEBI:76971
1153 relationship: has_role CHEBI:75771
1154 is_a: CHEBI:25973
1155 relationship: variable_of CHEBI:00000
1156
1157 [Term]
1158 id: CHEBI:16008
1159 name: salicylaldehyde
1160 alt_id: CHEBI:15060
1161 alt_id: CHEBI:9005
1162 alt_id: CHEBI:26593
1163 alt_id: CHEBI:49777
1164 subset: 3_STAR
1165 def: "A hydroxybenzaldehyde carrying a hydroxy substituent at position 2." []
1166 synonym: "salicylaldehyde" EXACT [UniProt]
1167 synonym: "Salizylaldehyd" RELATED [ChEBI]
1168 synonym: "Salicylaldehyd" RELATED [ChEBI]
1169 synonym: "salicylal" RELATED [NIST_Chemistry_WebBook]
1170 synonym: "2-Hydroxybenzaldehyde" RELATED [KEGG_COMPOUND]
1171 synonym: "o-formylphenol" RELATED [NIST_Chemistry_WebBook]
1172 synonym: "2-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC]
1173 synonym: "Salicylaldehyde" EXACT [KEGG_COMPOUND]
1174 synonym: "o-Hydroxybenzaldehyde" RELATED [KEGG_COMPOUND]
1175 synonym: "122.12134" RELATED MASS [ChEBI]
1176 synonym: "122.037" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1177 synonym: "0" RELATED CHARGE [ChEBI]
1178 synonym: "C7H6O2" RELATED FORMULA [KEGG_COMPOUND]
1179 synonym: "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" RELATED InChI [ChEBI]
1180 synonym: "[H]C(=O)c1ccccc1O" RELATED SMILES [ChEBI]
1181 synonym: "SMQUZDBALVYZAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1182 xref: HMDB:HMDB34170
1183 xref: Reaxys:471388 "Reaxys"
1184 xref: PMID:23379671 "Europe PMC"
1185 xref: MetaCyc:SALICYLALDEHYDE
1186 xref: PMID:23715243 "Europe PMC"
1187 xref: Gmelin:3273 "Gmelin"
1188 xref: PMID:18247142 "Europe PMC"
1189 xref: CAS:90-02-8 "ChemIDplus"
1190 xref: Beilstein:471388 "Beilstein"
1191 xref: Wikipedia:Salicylaldehyde
1192 xref: KEGG:C06202
1193 xref: CAS:90-02-8 "KEGG COMPOUND"
1194 xref: CAS:90-02-8 "NIST Chemistry WebBook"
1195 xref: UM-BBD_compID:c0337 "UM-BBD"
1196 xref: PDBeChem:NK
1197 is_a: CHEBI:24673
1198 relationship: has_role CHEBI:25491
1199 relationship: has_role CHEBI:76924
1200 relationship: variable_of CHEBI:00000
1201
1202 [Term]
1203 id: CHEBI:28591
1204 name: guaiacol
1205 alt_id: CHEBI:24434
1206 alt_id: CHEBI:5549
1207 subset: 3_STAR
1208 def: "A  monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position." []
1209 synonym: "2-methoxyphenol" EXACT IUPAC_NAME [IUPAC]
1210 synonym: "2-Hydroxyanisole" RELATED [ChemIDplus]
1211 synonym: "Guaiacol" EXACT [KEGG_COMPOUND]
1212 synonym: "1-Hydroxy-2-methoxybenzene" RELATED [ChemIDplus]
1213 synonym: "2-methoxyphenol" RELATED [UniProt]
1214 synonym: "o-Methoxyphenol" RELATED [KEGG_COMPOUND]
1215 synonym: "Guaiacol" EXACT [KEGG_COMPOUND]
1216 synonym: "Catechol monomethyl ether" RELATED [KEGG_COMPOUND]
1217 synonym: "124.13722" RELATED MASS [ChEBI]
1218 synonym: "124.052" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1219 synonym: "0" RELATED CHARGE [ChEBI]
1220 synonym: "C7H8O2" RELATED FORMULA [KEGG_COMPOUND]
1221 synonym: "COc1ccccc1O" RELATED SMILES [ChEBI]
1222 synonym: "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" RELATED InChI [ChEBI]
1223 synonym: "LHGVFZTZFXWLCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1224 xref: KEGG:D00117
1225 xref: MetaCyc:CPD-400
1226 xref: KNApSAcK:C00029459
1227 xref: PDBeChem:JZ3
1228 xref: Patent:RU94026717
1229 xref: LINCS:LSM-6001
1230 xref: KEGG:C15572
1231 xref: Wikipedia:Guaiacol
1232 xref: Reaxys:508112 "Reaxys"
1233 xref: PMID:22103597 "Europe PMC"
1234 xref: HMDB:HMDB01398
1235 xref: CAS:90-05-1 "ChemIDplus"
1236 xref: KNApSAcK:C00002654
1237 xref: PMID:24295708 "Europe PMC"
1238 xref: PMID:23587706 "Europe PMC"
1239 xref: KEGG:C01502
1240 xref: CAS:90-05-1 "KEGG COMPOUND"
1241 relationship: has_role CHEBI:77035
1242 relationship: has_functional_parent CHEBI:18135
1243 relationship: has_role CHEBI:48219
1244 is_a: CHEBI:25235
1245 relationship: has_role CHEBI:76924
1246 relationship: has_role CHEBI:77484
1247 is_a: CHEBI:134251
1248 is_a: CHEBI:33853
1249 relationship: variable_of CHEBI:00000
1250
1251 [Term]
1252 id: CHEBI:49000
1253 name: 2-phenylethanol
1254 alt_id: CHEBI:8096
1255 alt_id: CHEBI:44780
1256 subset: 3_STAR
1257 def: "A primary alcohol that is ethanol substituted by a phenyl group at position 2." []
1258 synonym: "2-Phenylethanol" EXACT [KEGG_COMPOUND]
1259 synonym: "beta-Phenylethanol" RELATED [NIST_Chemistry_WebBook]
1260 synonym: "beta-PEA" RELATED [NIST_Chemistry_WebBook]
1261 synonym: "2-phenylethanol" EXACT IUPAC_NAME [IUPAC]
1262 synonym: "Benzylmethanol" RELATED [ChemIDplus]
1263 synonym: "2-PEA" RELATED [ChEBI]
1264 synonym: "Benzeneethanol" RELATED [ChemIDplus]
1265 synonym: "beta-Phenylethyl alcohol" RELATED [NIST_Chemistry_WebBook]
1266 synonym: "Phenylethyl alcohol" RELATED [KEGG_COMPOUND]
1267 synonym: "beta-Phenethyl alcohol" RELATED [NIST_Chemistry_WebBook]
1268 synonym: "Phenethyl alcohol" RELATED [KEGG_COMPOUND]
1269 synonym: "2-Hydroxyethylbenzene" RELATED [ChemIDplus]
1270 synonym: "2-PHENYL-ETHANOL" RELATED [PDBeChem]
1271 synonym: "122.073" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1272 synonym: "122.16440" RELATED MASS [ChEBI]
1273 synonym: "C8H10O" RELATED FORMULA [KEGG_COMPOUND]
1274 synonym: "0" RELATED CHARGE [ChEBI]
1275 synonym: "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" RELATED InChI [ChEBI]
1276 synonym: "OCCc1ccccc1" RELATED SMILES [ChEBI]
1277 synonym: "WRMNZCZEMHIOCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1278 xref: KNApSAcK:C00002663
1279 xref: Gmelin:240469 "Gmelin"
1280 xref: PMID:24423498 "Europe PMC"
1281 xref: KEGG:D00192
1282 xref: DrugBank:DB02192
1283 xref: Reaxys:1905732 "Reaxys"
1284 xref: PMID:23836015 "Europe PMC"
1285 xref: PMID:22690913 "Europe PMC"
1286 xref: Wikipedia:Phenethyl_alcohol
1287 xref: PMID:19517523 "Europe PMC"
1288 xref: MetaCyc:CPD-7035
1289 xref: HMDB:HMDB33944
1290 xref: PMID:23385159 "Europe PMC"
1291 xref: CAS:60-12-8 "KEGG COMPOUND"
1292 xref: KEGG:C05853
1293 xref: CAS:60-12-8 "ChemIDplus"
1294 xref: CAS:60-12-8 "NIST Chemistry WebBook"
1295 xref: Beilstein:1905732 "Beilstein"
1296 xref: PDBeChem:PEL
1297 is_a: CHEBI:15734
1298 is_a: CHEBI:22712
1299 relationship: has_role CHEBI:48318
1300 relationship: has_role CHEBI:75772
1301 relationship: has_role CHEBI:76924
1302 relationship: has_role CHEBI:76956
1303 relationship: has_role CHEBI:35219
1304 relationship: variable_of CHEBI:00000
1305
1306 [Term]
1307 id: CHEBI:25979
1308 name: phenylacetonitrile
1309 subset: 3_STAR
1310 def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group." []
1311 synonym: "2-phenylacetonitrile" RELATED [UM-BBD]
1312 synonym: "Benzyl cyanide" RELATED [KEGG_COMPOUND]
1313 synonym: "phenylacetonitrile" EXACT [UniProt]
1314 synonym: "(cyanomethyl)benzene" RELATED [NIST_Chemistry_WebBook]
1315 synonym: "benzeneacetonitrile" RELATED [NIST_Chemistry_WebBook]
1316 synonym: "alpha-cyanotoluene" RELATED [NIST_Chemistry_WebBook]
1317 synonym: "phenylacetonitrile" EXACT IUPAC_NAME [IUPAC]
1318 synonym: "benzyl nitrile" RELATED [NIST_Chemistry_WebBook]
1319 synonym: "alpha-tolunitrile" RELATED [NIST_Chemistry_WebBook]
1320 synonym: "benzyl cyanide" RELATED [ChemIDplus]
1321 synonym: "117.14792" RELATED MASS [ChEBI]
1322 synonym: "C8H7N" RELATED FORMULA [ChEBI]
1323 synonym: "117.058" RELATED MONOISOTOPIC_MASS [ChEBI]
1324 synonym: "0" RELATED CHARGE [ChEBI]
1325 synonym: "N#CCc1ccccc1" RELATED SMILES [ChEBI]
1326 synonym: "InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI]
1327 synonym: "SUSQOBVLVYHIEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1328 xref: PMID:21377400 "Europe PMC"
1329 xref: PMID:21452001 "Europe PMC"
1330 xref: Gmelin:68893 "Gmelin"
1331 xref: KEGG:C16074
1332 xref: DrugBank:DB04817
1333 xref: CAS:140-29-4 "ChemIDplus"
1334 xref: KNApSAcK:C00007674
1335 xref: CAS:140-29-4 "KEGG COMPOUND"
1336 xref: UM-BBD_compID:c0647 "UM-BBD"
1337 xref: PMID:20882316 "Europe PMC"
1338 xref: PMID:19215138 "Europe PMC"
1339 xref: PMID:12770022 "Europe PMC"
1340 xref: PMID:20490899 "Europe PMC"
1341 xref: PMID:20411403 "Europe PMC"
1342 xref: Beilstein:385941 "Beilstein"
1343 xref: Reaxys:385941 "Reaxys"
1344 xref: CAS:140-29-4 "NIST Chemistry WebBook"
1345 relationship: has_functional_parent CHEBI:38472
1346 is_a: CHEBI:18379
1347 relationship: has_role CHEBI:26013
1348 is_a: CHEBI:22712
1349 relationship: has_role CHEBI:75767
1350 relationship: variable_of CHEBI:00000
1351
1352 [Term]
1353 id: CHEBI:90056
1354 name: 4-Decenal
1355 subset: 2_STAR
1356 synonym: "(4Z)-dec-4-enal" EXACT IUPAC_NAME [HMDB]
1357 synonym: "0" RELATED CHARGE [HMDB]
1358 synonym: "154.136" RELATED MONOISOTOPIC_MASS [HMDB]
1359 synonym: "154.250" RELATED MASS [HMDB]
1360 synonym: "C10H18O" RELATED FORMULA [HMDB]
1361 synonym: "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-" RELATED InChI [ChEBI]
1362 synonym: "CCCCC/C=C\\CCC=O" RELATED SMILES [ChEBI]
1363 synonym: "CWRKZMLUDFBPAO-SREVYHEPSA-N" RELATED InChIKey [ChEBI]
1364 xref: CAS:30390-50-2 "KEGG COMPOUND"
1365 xref: HMDB:HMDB41014
1366 xref: PMID:22626821 "Europe PMC"
1367 is_a: CHEBI:61870
1368 relationship: variable_of CHEBI:00000
1369
1370 [Term]
1371 id: CHEBI:31832
1372 name: methyl salicylate
1373 subset: 3_STAR
1374 def: "A benzoate ester that is the methyl ester of salicylic acid." []
1375 synonym: "2-Carbomethoxyphenol" RELATED [ChemIDplus]
1376 synonym: "2-Hydroxybenzoic acid methyl ester" RELATED [ChemIDplus]
1377 synonym: "Natural wintergreen oil" RELATED [ChemIDplus]
1378 synonym: "methyl salicylate" EXACT [UniProt]
1379 synonym: "Sweet birch oil" RELATED [ChemIDplus]
1380 synonym: "Methyl 2-hydroxybenzoate" RELATED [KEGG_COMPOUND]
1381 synonym: "Methyl o-hydroxybenzoate" RELATED [ChemIDplus]
1382 synonym: "Gaultheria oil" RELATED [ChemIDplus]
1383 synonym: "Spicewood Oil" RELATED [ChemIDplus]
1384 synonym: "Oil of wintergreen" RELATED [ChemIDplus]
1385 synonym: "2-(Methoxycarbonyl)phenol" RELATED [ChemIDplus]
1386 synonym: "Betula oil" RELATED [ChemIDplus]
1387 synonym: "Teaberry oil" RELATED [ChemIDplus]
1388 synonym: "C8H8O3" RELATED FORMULA [ChEBI]
1389 synonym: "152.047" RELATED MONOISOTOPIC_MASS [ChEBI]
1390 synonym: "152.14730" RELATED MASS [ChEBI]
1391 synonym: "0" RELATED CHARGE [ChEBI]
1392 synonym: "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3" RELATED InChI [ChEBI]
1393 synonym: "COC(=O)c1ccccc1O" RELATED SMILES [ChEBI]
1394 synonym: "OSWPMRLSEDHDFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1395 xref: CAS:119-36-8 "NIST Chemistry WebBook"
1396 xref: Reaxys:971516 "Reaxys"
1397 xref: PMID:21936953 "Europe PMC"
1398 xref: PMID:21790190 "Europe PMC"
1399 xref: PMID:21609308 "Europe PMC"
1400 xref: KEGG:C12305
1401 xref: CAS:119-36-8 "KEGG COMPOUND"
1402 xref: CAS:119-36-8 "ChemIDplus"
1403 xref: PMID:21327960 "Europe PMC"
1404 xref: PMID:21249432 "Europe PMC"
1405 xref: KEGG:D01087
1406 xref: Wikipedia:Methyl_salicylate
1407 xref: PMID:21404848 "Europe PMC"
1408 xref: PMID:21287406 "Europe PMC"
1409 xref: KNApSAcK:C00030767
1410 is_a: CHEBI:36054
1411 relationship: has_functional_parent CHEBI:16914
1412 relationship: has_role CHEBI:35617
1413 relationship: has_role CHEBI:25212
1414 relationship: has_role CHEBI:24850
1415 is_a: CHEBI:26596
1416 relationship: variable_of CHEBI:00000
1417
1418 [Term]
1419 id: CHEBI:67251
1420 name: beta-damascenone
1421 subset: 3_STAR
1422 def: "A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group." []
1423 synonym: "(E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one" RELATED [NIST_Chemistry_WebBook]
1424 synonym: "(E)-beta-damascenone" RELATED [NIST_Chemistry_WebBook]
1425 synonym: "(2E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one" RELATED [NIST_Chemistry_WebBook]
1426 synonym: "(E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one" RELATED [ChemIDplus]
1427 synonym: "damascenone" RELATED [NIST_Chemistry_WebBook]
1428 synonym: "trans-beta-damascenone" RELATED [NIST_Chemistry_WebBook]
1429 synonym: "(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one" EXACT IUPAC_NAME [IUPAC]
1430 synonym: "trans-damascenone" RELATED [NIST_Chemistry_WebBook]
1431 synonym: "beta-(E)-damascenone" RELATED [NIST_Chemistry_WebBook]
1432 synonym: "C13H18O" RELATED FORMULA [ChEBI]
1433 synonym: "190.28140" RELATED MASS [ChEBI]
1434 synonym: "0" RELATED CHARGE [ChEBI]
1435 synonym: "190.136" RELATED MONOISOTOPIC_MASS [ChEBI]
1436 synonym: "C\\C=C\\C(=O)C1=C(C)C=CCC1(C)C" RELATED SMILES [ChEBI]
1437 synonym: "InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+" RELATED InChI [ChEBI]
1438 synonym: "POIARNZEYGURDG-FNORWQNLSA-N" RELATED InChIKey [ChEBI]
1439 xref: PMID:22324474 "Europe PMC"
1440 xref: PMID:21254776 "Europe PMC"
1441 xref: CAS:23726-93-4 "ChemIDplus"
1442 xref: Wikipedia:Damascenone
1443 xref: PMID:22474978 "Europe PMC"
1444 xref: PMID:21417409 "Europe PMC"
1445 xref: PMID:22663147 "Europe PMC"
1446 xref: PMID:22890807 "Europe PMC"
1447 xref: PMID:22489542 "Europe PMC"
1448 xref: Reaxys:2046080 "Reaxys"
1449 xref: PMID:21866982 "Europe PMC"
1450 xref: PMID:21831389 "Europe PMC"
1451 xref: CAS:23726-93-4 "NIST Chemistry WebBook"
1452 is_a: CHEBI:51689
1453 is_a: CHEBI:49247
1454 is_a: CHEBI:23446
1455 relationship: has_role CHEBI:48318
1456 relationship: has_role CHEBI:27311
1457 relationship: has_role CHEBI:76924
1458 relationship: variable_of CHEBI:00000
1459
1460 [Term]
1461 id: CHEBI:67206
1462 name: geranyl acetone
1463 subset: 3_STAR
1464 def: "A monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including  Nelumbo nucifera." []
1465 synonym: "(E)-6,10-Dimethylundeca-5,9-dien-2-one" RELATED [NIST_Chemistry_WebBook]
1466 synonym: "(E)-6,10-dimethyl-5,9-undecadien-2-one" RELATED [NIST_Chemistry_WebBook]
1467 synonym: "(5E)-6,10-dimethylundeca-5,9-dien-2-one" EXACT IUPAC_NAME [IUPAC]
1468 synonym: "trans-Geranylacetone" RELATED [NIST_Chemistry_WebBook]
1469 synonym: "geranylacetone" RELATED [ChEBI]
1470 synonym: "194.31320" RELATED MASS [ChEBI]
1471 synonym: "C13H22O" RELATED FORMULA [ChEBI]
1472 synonym: "0" RELATED CHARGE [ChEBI]
1473 synonym: "194.167" RELATED MONOISOTOPIC_MASS [ChEBI]
1474 synonym: "CC(=O)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI]
1475 synonym: "InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+" RELATED InChI [ChEBI]
1476 synonym: "HNZUNIKWNYHEJJ-FMIVXFBMSA-N" RELATED InChIKey [ChEBI]
1477 xref: PMID:20603878 "Europe PMC"
1478 xref: PMID:11166310 "Europe PMC"
1479 xref: CAS:3796-70-1 "ChemIDplus"
1480 xref: PMID:22741541 "Europe PMC"
1481 xref: PMID:21240765 "Europe PMC"
1482 xref: PMID:20569134 "Europe PMC"
1483 xref: PMID:19919095 "Europe PMC"
1484 xref: PMID:19500173 "Europe PMC"
1485 xref: AGR:IND44391750 "Europe PMC"
1486 xref: AGR:IND44119406 "Europe PMC"
1487 xref: PMID:20127888 "Europe PMC"
1488 xref: Reaxys:1722277 "Reaxys"
1489 xref: HMDB:HMDB31846
1490 xref: PMID:20491081 "Europe PMC"
1491 xref: PMID:20564458 "Europe PMC"
1492 xref: PMID:20680414 "Europe PMC"
1493 xref: CAS:3796-70-1 "NIST Chemistry WebBook"
1494 relationship: has_part CHEBI:24224
1495 is_a: CHEBI:25408
1496 relationship: has_role CHEBI:35617
1497 relationship: has_role CHEBI:48318
1498 relationship: has_role CHEBI:27311
1499 relationship: has_role CHEBI:76924
1500 relationship: variable_of CHEBI:00000
1501
1502 [Term]
1503 id: CHEBI:32325
1504 name: beta-ionone
1505 subset: 3_STAR
1506 def: "An ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4." []
1507 synonym: "beta-Ionone" EXACT [KEGG_COMPOUND]
1508 synonym: "(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC]
1509 synonym: "trans-beta-Ionone" RELATED [ChemIDplus]
1510 synonym: "beta-ionone" EXACT [UniProt]
1511 synonym: "(E)-beta-Ionone" RELATED [NIST_Chemistry_WebBook]
1512 synonym: "trans-beta-Ionone" RELATED [NIST_Chemistry_WebBook]
1513 synonym: "(E)-beta-Ionone" RELATED [ChemIDplus]
1514 synonym: "beta-E-Ionone" RELATED [NIST_Chemistry_WebBook]
1515 synonym: "beta-Ionon" RELATED [ChEBI]
1516 synonym: "192.151" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1517 synonym: "192.29730" RELATED MASS [ChEBI]
1518 synonym: "C13H20O" RELATED FORMULA [KEGG_COMPOUND]
1519 synonym: "0" RELATED CHARGE [ChEBI]
1520 synonym: "CC(=O)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI]
1521 synonym: "PSQYTAPXSHCGMF-BQYQJAHWSA-N" RELATED InChIKey [ChEBI]
1522 synonym: "InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+" RELATED InChI [ChEBI]
1523 xref: KNApSAcK:C00029816
1524 xref: CAS:79-77-6 "ChemIDplus"
1525 xref: PMID:12565197 "Europe PMC"
1526 xref: PMID:22187222 "Europe PMC"
1527 xref: PMID:23413580 "Europe PMC"
1528 xref: KEGG:C12287
1529 xref: Beilstein:1909545 "Beilstein"
1530 xref: HMDB:HMDB36565
1531 xref: PMID:18031901 "Europe PMC"
1532 xref: Reaxys:1909545 "Reaxys"
1533 xref: CAS:79-77-6 "NIST Chemistry WebBook"
1534 xref: CAS:79-77-6 "KEGG COMPOUND"
1535 xref: MetaCyc:CPD-7204
1536 xref: PMID:12719936 "Europe PMC"
1537 is_a: CHEBI:49248
1538 relationship: has_role CHEBI:22586
1539 relationship: has_role CHEBI:48318
1540 relationship: variable_of CHEBI:00000
1541
1542 [Term]
1543 id: CHEBI:145352
1544 name: (Z)-2-penten-1-ol
1545 subset: 3_STAR
1546 def: "A 2-penten-1-ol in which the double bond has (Z)-configuration. It is a volatile compound found in green tea, virgin olive oil, and broccoli. It is also used as a fragrance ingredient cosmetics, shampoos and soaps as well as in non-cosmetic products such as household cleaners and detergents." []
1547 synonym: "cis-2-penten-1-ol" RELATED [ChemIDplus]
1548 synonym: "(Z)-pent-2-en-1-ol" RELATED [NIST_Chemistry_WebBook]
1549 synonym: "(2Z)-pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC]
1550 synonym: "2-(Z)-pentenol" RELATED [NIST_Chemistry_WebBook]
1551 synonym: "cis-pent-2-en-1-ol" RELATED [NIST_Chemistry_WebBook]
1552 synonym: "cis-2-pentenol" RELATED [NIST_Chemistry_WebBook]
1553 synonym: "cis-pent-2-ene-1-ol" RELATED [NIST_Chemistry_WebBook]
1554 synonym: "(Z)-2-penten-1-ol" EXACT [ChemIDplus]
1555 synonym: "(Z)-2-pentenol" RELATED [NIST_Chemistry_WebBook]
1556 synonym: "(2Z)-2-penten-1-ol" RELATED [ChemIDplus]
1557 synonym: "(2Z)-penten-1-ol" RELATED [LIPID_MAPS]
1558 property_value: http://purl.obolibrary.org/obo/chebi/mass "86.134" xsd:string
1559 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O" xsd:string
1560 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.07316" xsd:string
1561 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1562 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BTSIZIIPFNVMHF-ARJAWSKDSA-N" xsd:string
1563 property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC/C=C\\CC" xsd:string
1564 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-" xsd:string
1565 xref: LIPID_MAPS_instance:LMFA05000110 "LIPID MAPS"
1566 xref: PMID:20158238 "Europe PMC"
1567 xref: PMID:22420269 "Europe PMC"
1568 xref: PMID:23166622 "Europe PMC"
1569 xref: PMID:25052201 "Europe PMC"
1570 xref: HMDB:HMDB0031604
1571 xref: PMID:11312870 "Europe PMC"
1572 xref: PMID:17002434 "Europe PMC"
1573 xref: Reaxys:1719473 "Reaxys"
1574 xref: PMID:27153095 "Europe PMC"
1575 xref: PMID:20714602 "Europe PMC"
1576 xref: PMID:20141884 "Europe PMC"
1577 xref: PMID:17314143 "Europe PMC"
1578 xref: CAS:1576-95-0 "ChemIDplus"
1579 xref: CAS:1576-95-0 "NIST Chemistry WebBook"
1580 xref: PMID:25842336 "Europe PMC"
1581 xref: PMID:26140953 "Europe PMC"
1582 is_a: CHEBI:145349
1583 is_a: CHEBI:134179
1584 relationship: has_role CHEBI:77746
1585 relationship: has_role CHEBI:48318
1586 relationship: has_role CHEBI:76924
1587 relationship: has_role CHEBI:24850
1588 relationship: has_role CHEBI:35617
1589 relationship: has_role CHEBI:75768
1590 relationship: variable_of CHEBI:00000
1591
1592 [Term]
1593 id: CHEBI:147326
1594 name: (E)-hex-3-en-1-ol
1595 subset: 3_STAR
1596 def: "A hex-3-en-1-ol in which the double bond adopts an E-configuration." []
1597 synonym: "trans-hex-3-en-1-ol" RELATED [ChemIDplus]
1598 synonym: "(3E)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC]
1599 synonym: "trans-3-hexen-1-ol" RELATED [ChemIDplus]
1600 synonym: "(3E)-3-hexen-1-ol" RELATED [ChemIDplus]
1601 synonym: "(E)-3-hexen-1-ol" RELATED [ChemIDplus]
1602 synonym: "(3E)-hexen-1-ol" RELATED [NIST_Chemistry_WebBook]
1603 synonym: "trans-3-hexenol" RELATED [ChemIDplus]
1604 synonym: "(E)-3-hexenol" RELATED [NIST_Chemistry_WebBook]
1605 synonym: "(3E)-hexenol" RELATED [NIST_Chemistry_WebBook]
1606 property_value: http://purl.obolibrary.org/obo/chebi/mass "100.161" xsd:string
1607 property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O" xsd:string
1608 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.08882" xsd:string
1609 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1610 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFLHIIWVXFIJGU-ONEGZZNKSA-N" xsd:string
1611 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+" xsd:string
1612 property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC/C=C/CC" xsd:string
1613 xref: PMID:30999650 "Europe PMC"
1614 xref: PMID:29361741 "Europe PMC"
1615 xref: PMID:31343265 "Europe PMC"
1616 xref: PMID:26010217 "Europe PMC"
1617 xref: PMID:26274814 "Europe PMC"
1618 xref: CAS:928-97-2 "ChemIDplus"
1619 xref: PMID:32202325 "Europe PMC"
1620 xref: PMID:24227113 "Europe PMC"
1621 xref: CAS:928-97-2 "NIST Chemistry WebBook"
1622 xref: AGR:IND605703676 "Europe PMC"
1623 xref: LIPID_MAPS_instance:LMFA05000113 "LIPID MAPS"
1624 xref: Reaxys:1719713 "Reaxys"
1625 xref: PMID:29424428 "Europe PMC"
1626 is_a: CHEBI:145715
1627 relationship: has_role CHEBI:76924
1628 relationship: variable_of CHEBI:00000
1629
1630 [Term]
1631 id: CHEBI:19591
1632 name: 2-hexenal
1633 subset: 3_STAR
1634 def: "A hexenal having the double bond at the 2-position." []
1635 synonym: "alpha.beta-Hexylenaldehyd" RELATED [ChEBI]
1636 synonym: "2-hexenal" EXACT [UniProt]
1637 synonym: "2-hexenaldehyde" RELATED [ChEBI]
1638 synonym: "alpha,beta-hexylenaldehyde" RELATED [ChemIDplus]
1639 synonym: "hexen-2-al" RELATED [ChEBI]
1640 synonym: "3-propyl-acrolein" RELATED [ChEBI]
1641 synonym: "hexylenic aldehyde" RELATED [ChemIDplus]
1642 synonym: "beta-propylacrolein" RELATED [ChemIDplus]
1643 synonym: "hexen-2-en-1-al" RELATED [NIST_Chemistry_WebBook]
1644 synonym: "hex-2-enal" EXACT IUPAC_NAME [IUPAC]
1645 synonym: "leaf aldehyde" RELATED [ChemIDplus]
1646 property_value: http://purl.obolibrary.org/obo/chebi/mass "98.14300" xsd:string
1647 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.07316" xsd:string
1648 property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O" xsd:string
1649 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1650 property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C([H])=C([H])CCC" xsd:string
1651 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3" xsd:string
1652 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MBDOYVRWFFCFHM-UHFFFAOYSA-N" xsd:string
1653 xref: PMID:26475511 "Europe PMC"
1654 xref: CAS:505-57-7 "NIST Chemistry WebBook"
1655 xref: Reaxys:1740988 "Reaxys"
1656 xref: PMID:20736172 "Europe PMC"
1657 xref: CAS:505-57-7 "ChemIDplus"
1658 xref: PMID:20936263 "Europe PMC"
1659 xref: LIPID_MAPS_instance:LMFA06000002 "LIPID MAPS"
1660 is_a: CHEBI:24578
1661 is_a: CHEBI:13757
1662 relationship: variable_of CHEBI:00000
1663
1664 [Term]
1665 id: CHEBI:25979
1666 name: phenylacetonitrile
1667 subset: 3_STAR
1668 def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group." []
1669 synonym: "2-phenylacetonitrile" RELATED [UM-BBD]
1670 synonym: "Benzyl cyanide" RELATED [KEGG_COMPOUND]
1671 synonym: "phenylacetonitrile" EXACT [UniProt]
1672 synonym: "(cyanomethyl)benzene" RELATED [NIST_Chemistry_WebBook]
1673 synonym: "benzeneacetonitrile" RELATED [NIST_Chemistry_WebBook]
1674 synonym: "alpha-cyanotoluene" RELATED [NIST_Chemistry_WebBook]
1675 synonym: "phenylacetonitrile" EXACT IUPAC_NAME [IUPAC]
1676 synonym: "benzyl nitrile" RELATED [NIST_Chemistry_WebBook]
1677 synonym: "alpha-tolunitrile" RELATED [NIST_Chemistry_WebBook]
1678 synonym: "benzyl cyanide" RELATED [ChemIDplus]
1679 property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14792" xsd:string
1680 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05785" xsd:string
1681 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7N" xsd:string
1682 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1683 property_value: http://purl.obolibrary.org/obo/chebi/smiles "N#CCc1ccccc1" xsd:string
1684 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" xsd:string
1685 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SUSQOBVLVYHIEX-UHFFFAOYSA-N" xsd:string
1686 xref: PMID:21377400 "Europe PMC"
1687 xref: PMID:21452001 "Europe PMC"
1688 xref: Gmelin:68893 "Gmelin"
1689 xref: KEGG:C16074
1690 xref: DrugBank:DB04817
1691 xref: CAS:140-29-4 "ChemIDplus"
1692 xref: KNApSAcK:C00007674
1693 xref: CAS:140-29-4 "KEGG COMPOUND"
1694 xref: UM-BBD_compID:c0647 "UM-BBD"
1695 xref: PMID:20882316 "Europe PMC"
1696 xref: PMID:19215138 "Europe PMC"
1697 xref: PMID:12770022 "Europe PMC"
1698 xref: PMID:20490899 "Europe PMC"
1699 xref: PMID:20411403 "Europe PMC"
1700 xref: Beilstein:385941 "Beilstein"
1701 xref: Reaxys:385941 "Reaxys"
1702 xref: CAS:140-29-4 "NIST Chemistry WebBook"
1703 relationship: has_functional_parent CHEBI:38472
1704 is_a: CHEBI:18379
1705 relationship: has_role CHEBI:26013
1706 is_a: CHEBI:22712
1707 relationship: has_role CHEBI:75767
1708 relationship: variable_of CHEBI:00000
1709
1710 [Term]
1711 id: CHEBI:28857
1712 name: (Z)-hex-3-en-1-ol
1713 alt_id: CHEBI:20029
1714 alt_id: CHEBI:6398
1715 subset: 3_STAR
1716 def: "A hex-3-en-1-ol in which the double bond adopts a Z-configuration. Also known as leaf alcohol, it is emitted by green plants upon mechanical damage. Used as a flavourant in tea." []
1717 synonym: "(3Z)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC]
1718 synonym: "cis-3-Hexen-1-ol" RELATED [KEGG_COMPOUND]
1719 synonym: "Blatteralkohol" RELATED [ChemIDplus]
1720 synonym: "(Z)-3-hexen-1-ol" RELATED [ChEBI]
1721 synonym: "(3Z)-3-Hexen-1-ol" RELATED [KEGG_COMPOUND]
1722 synonym: "(3Z)-hex-3-en-1-ol" RELATED [UniProt]
1723 synonym: "3-Hexen-1-ol, (Z)-" RELATED [KEGG_COMPOUND]
1724 synonym: "Leaf alcohol" RELATED [KEGG_COMPOUND]
1725 property_value: http://purl.obolibrary.org/obo/chebi/mass "100.159" xsd:string
1726 property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O" xsd:string
1727 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.08882" xsd:string
1728 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1729 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-" xsd:string
1730 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFLHIIWVXFIJGU-ARJAWSKDSA-N" xsd:string
1731 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC/C=C\\CCO" xsd:string
1732 xref: LIPID_MAPS_instance:LMFA05000059 "LIPID MAPS"
1733 xref: AGR:IND605495882 "Europe PMC"
1734 xref: PMID:21628908 "Europe PMC"
1735 xref: AGR:IND82080126 "Europe PMC"
1736 xref: PMID:23923622 "Europe PMC"
1737 xref: PMID:23678819 "Europe PMC"
1738 xref: PMID:27717473 "Europe PMC"
1739 xref: PMID:5351709 "Europe PMC"
1740 xref: PMID:24301200 "Europe PMC"
1741 xref: AGR:IND600863761 "Europe PMC"
1742 xref: HMDB:HMDB0030003
1743 xref: PMID:23749439 "Europe PMC"
1744 xref: Wikipedia:Cis-3-Hexen-1-ol
1745 xref: KNApSAcK:C00000356
1746 xref: FooDB:FDB008091
1747 xref: AGR:IND44295090 "Europe PMC"
1748 xref: AGR:IND43625196 "Europe PMC"
1749 xref: CAS:928-96-1 "ChemIDplus"
1750 xref: PMID:22714804 "Europe PMC"
1751 xref: Reaxys:1719712 "Reaxys"
1752 xref: MetaCyc:CIS-3-HEXENOL
1753 xref: PMID:23001219 "Europe PMC"
1754 xref: CAS:928-96-1 "NIST Chemistry WebBook"
1755 xref: PMID:16132223 "Europe PMC"
1756 xref: CAS:928-96-1 "KEGG COMPOUND"
1757 xref: KEGG:C08492
1758 relationship: has_role CHEBI:24850
1759 relationship: has_role CHEBI:76924
1760 relationship: has_role CHEBI:48318
1761 is_a: CHEBI:145715
1762 relationship: variable_of CHEBI:00000
1763
1764 [Term]
1765 id: CHEBI:31832
1766 name: methyl salicylate
1767 subset: 3_STAR
1768 def: "A benzoate ester that is the methyl ester of salicylic acid." []
1769 synonym: "2-Carbomethoxyphenol" RELATED [ChemIDplus]
1770 synonym: "2-Hydroxybenzoic acid methyl ester" RELATED [ChemIDplus]
1771 synonym: "Natural wintergreen oil" RELATED [ChemIDplus]
1772 synonym: "methyl salicylate" EXACT [UniProt]
1773 synonym: "Sweet birch oil" RELATED [ChemIDplus]
1774 synonym: "Methyl 2-hydroxybenzoate" RELATED [KEGG_COMPOUND]
1775 synonym: "Methyl o-hydroxybenzoate" RELATED [ChemIDplus]
1776 synonym: "Gaultheria oil" RELATED [ChemIDplus]
1777 synonym: "Spicewood Oil" RELATED [ChemIDplus]
1778 synonym: "Oil of wintergreen" RELATED [ChemIDplus]
1779 synonym: "2-(Methoxycarbonyl)phenol" RELATED [ChemIDplus]
1780 synonym: "Betula oil" RELATED [ChemIDplus]
1781 synonym: "Teaberry oil" RELATED [ChemIDplus]
1782 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O3" xsd:string
1783 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.04734" xsd:string
1784 property_value: http://purl.obolibrary.org/obo/chebi/mass "152.14730" xsd:string
1785 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1786 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3" xsd:string
1787 property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)c1ccccc1O" xsd:string
1788 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSWPMRLSEDHDFF-UHFFFAOYSA-N" xsd:string
1789 xref: CAS:119-36-8 "NIST Chemistry WebBook"
1790 xref: Drug_Central:4245 "DrugCentral"
1791 xref: Reaxys:971516 "Reaxys"
1792 xref: PMID:21936953 "Europe PMC"
1793 xref: PMID:21790190 "Europe PMC"
1794 xref: PMID:21609308 "Europe PMC"
1795 xref: KEGG:C12305
1796 xref: CAS:119-36-8 "KEGG COMPOUND"
1797 xref: CAS:119-36-8 "ChemIDplus"
1798 xref: PMID:21327960 "Europe PMC"
1799 xref: PMID:21249432 "Europe PMC"
1800 xref: KEGG:D01087
1801 xref: Wikipedia:Methyl_salicylate
1802 xref: PMID:21404848 "Europe PMC"
1803 xref: PMID:21287406 "Europe PMC"
1804 xref: KNApSAcK:C00030767
1805 is_a: CHEBI:36054
1806 relationship: has_functional_parent CHEBI:16914
1807 relationship: has_role CHEBI:35617
1808 relationship: has_role CHEBI:25212
1809 relationship: has_role CHEBI:24850
1810 is_a: CHEBI:26596
1811 relationship: variable_of CHEBI:00000
1812
1813 [Term]
1814 id: CHEBI:44884
1815 name: pentan-1-ol
1816 subset: 3_STAR
1817 def: "An alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia." []
1818 synonym: "Pentylalkohol" RELATED [ChEBI]
1819 synonym: "1-pentyl alcohol" RELATED [ChemIDplus]
1820 synonym: "butylcarbinol" RELATED [ChemIDplus]
1821 synonym: "Amylalkohol" RELATED [ChEBI]
1822 synonym: "1-pentol" RELATED [NIST_Chemistry_WebBook]
1823 synonym: "pentyl alcohol" RELATED [ChemIDplus]
1824 synonym: "n-amyl alcohol" RELATED [ChemIDplus]
1825 synonym: "primary amyl alcohol" RELATED [ChemIDplus]
1826 synonym: "n-pentan-1-ol" RELATED [ChemIDplus]
1827 synonym: "amyl alcohol, normal" RELATED [ChemIDplus]
1828 synonym: "pentanol-1" RELATED [ChemIDplus]
1829 synonym: "amylol" RELATED [ChemIDplus]
1830 synonym: "alcool amylique" RELATED [ChemIDplus]
1831 synonym: "pentan-1-ol" EXACT IUPAC_NAME [IUPAC]
1832 synonym: "n-pentyl alcohol" RELATED [ChemIDplus]
1833 synonym: "n-butylcarbinol" RELATED [NIST_Chemistry_WebBook]
1834 synonym: "n-Amylalkohol" RELATED [ChemIDplus]
1835 synonym: "1-pentanol" RELATED [NIST_Chemistry_WebBook]
1836 synonym: "n-C5H11OH" RELATED [NIST_Chemistry_WebBook]
1837 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.08882" xsd:string
1838 property_value: http://purl.obolibrary.org/obo/chebi/mass "88.14818" xsd:string
1839 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12O" xsd:string
1840 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1841 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCO" xsd:string
1842 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AMQJEAYHLZJPGS-UHFFFAOYSA-N" xsd:string
1843 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" xsd:string
1844 xref: Beilstein:1730975 "ChemIDplus"
1845 xref: Wikipedia:1-Pentanol
1846 xref: HMDB:HMDB0013036
1847 xref: PMID:8033286 "Europe PMC"
1848 xref: PMID:21485271 "Europe PMC"
1849 xref: Gmelin:25922 "Gmelin"
1850 xref: KEGG:C16834
1851 xref: PMID:16348804 "Europe PMC"
1852 xref: CAS:71-41-0 "NIST Chemistry WebBook"
1853 xref: MetaCyc:PENTANOL
1854 xref: Reaxys:1730975 "Reaxys"
1855 xref: CAS:71-41-0 "ChemIDplus"
1856 xref: PDBeChem:PE9
1857 is_a: CHEBI:50584
1858 is_a: CHEBI:15734
1859 relationship: has_role CHEBI:76924
1860 is_a: CHEBI:143597
1861 relationship: variable_of CHEBI:00000
1862
1863 [Term]
1864 id: CHEBI:48945
1865 name: 2-methylbutan-1-ol
1866 subset: 3_STAR
1867 def: "A primary alcohol that is  isopentane substituted by a hydroxy group at position 1." []
1868 synonym: "methyl-2-butan-1-ol" RELATED [NIST_Chemistry_WebBook]
1869 synonym: "2-methylbutyl alcohol" RELATED [ChemIDplus]
1870 synonym: "2-methyl-1-butanol" RELATED [ChemIDplus]
1871 synonym: "2-methyl-n-butanol" RELATED [ChemIDplus]
1872 synonym: "2-methyl butanol-1" RELATED [ChemIDplus]
1873 synonym: "CH3CH2CH(CH3)CH2OH" RELATED [NIST_Chemistry_WebBook]
1874 synonym: "primary active amyl alcohol" RELATED [ChemIDplus]
1875 synonym: "active amyl alcohol" RELATED [NIST_Chemistry_WebBook]
1876 synonym: "2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC]
1877 synonym: "sec-butylcarbinol" RELATED [ChemIDplus]
1878 synonym: "2-methylbutanol" RELATED [NIST_Chemistry_WebBook]
1879 synonym: "active primary amyl alcohol" RELATED [ChemIDplus]
1880 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.08882" xsd:string
1881 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12O" xsd:string
1882 property_value: http://purl.obolibrary.org/obo/chebi/mass "88.14818" xsd:string
1883 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1884 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)CO" xsd:string
1885 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QPRQEDXDYOZYLA-UHFFFAOYSA-N" xsd:string
1886 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" xsd:string
1887 xref: MetaCyc:CPD-7033
1888 xref: PMID:22821412 "Europe PMC"
1889 xref: Reaxys:1718810 "Reaxys"
1890 xref: PMID:20812374 "Europe PMC"
1891 xref: CAS:137-32-6 "ChemIDplus"
1892 xref: Beilstein:1718810 "ChemIDplus"
1893 xref: Gmelin:600874 "Gmelin"
1894 xref: HMDB:HMDB0031527
1895 xref: CAS:137-32-6 "NIST Chemistry WebBook"
1896 relationship: has_parent_hydride CHEBI:30362
1897 is_a: CHEBI:50584
1898 is_a: CHEBI:15734
1899 relationship: has_role CHEBI:75772
1900 relationship: variable_of CHEBI:00000
1901
1902 [Term]
1903 id: CHEBI:49000
1904 name: 2-phenylethanol
1905 alt_id: CHEBI:44780
1906 alt_id: CHEBI:8096
1907 subset: 3_STAR
1908 def: "A primary alcohol that is ethanol substituted by a phenyl group at position 2." []
1909 synonym: "2-Phenylethanol" EXACT [KEGG_COMPOUND]
1910 synonym: "2-PHENYL-ETHANOL" RELATED [PDBeChem]
1911 synonym: "Phenylethyl alcohol" RELATED [KEGG_COMPOUND]
1912 synonym: "beta-Phenylethanol" RELATED [NIST_Chemistry_WebBook]
1913 synonym: "beta-PEA" RELATED [NIST_Chemistry_WebBook]
1914 synonym: "2-phenylethanol" EXACT IUPAC_NAME [IUPAC]
1915 synonym: "Benzylmethanol" RELATED [ChemIDplus]
1916 synonym: "2-PEA" RELATED [ChEBI]
1917 synonym: "Benzeneethanol" RELATED [ChemIDplus]
1918 synonym: "beta-Phenylethyl alcohol" RELATED [NIST_Chemistry_WebBook]
1919 synonym: "beta-Phenethyl alcohol" RELATED [NIST_Chemistry_WebBook]
1920 synonym: "Phenethyl alcohol" RELATED [KEGG_COMPOUND]
1921 synonym: "2-Hydroxyethylbenzene" RELATED [ChemIDplus]
1922 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.07316" xsd:string
1923 property_value: http://purl.obolibrary.org/obo/chebi/mass "122.16440" xsd:string
1924 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10O" xsd:string
1925 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1926 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" xsd:string
1927 property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCc1ccccc1" xsd:string
1928 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WRMNZCZEMHIOCP-UHFFFAOYSA-N" xsd:string
1929 xref: KNApSAcK:C00002663
1930 xref: Gmelin:240469 "Gmelin"
1931 xref: PMID:24423498 "Europe PMC"
1932 xref: KEGG:D00192
1933 xref: HMDB:HMDB0033944
1934 xref: DrugBank:DB02192
1935 xref: Reaxys:1905732 "Reaxys"
1936 xref: PMID:23836015 "Europe PMC"
1937 xref: PMID:22690913 "Europe PMC"
1938 xref: Wikipedia:Phenethyl_alcohol
1939 xref: PMID:19517523 "Europe PMC"
1940 xref: MetaCyc:CPD-7035
1941 xref: PMID:23385159 "Europe PMC"
1942 xref: PDBeChem:PEL
1943 xref: CAS:60-12-8 "KEGG COMPOUND"
1944 xref: KEGG:C05853
1945 xref: CAS:60-12-8 "ChemIDplus"
1946 xref: CAS:60-12-8 "NIST Chemistry WebBook"
1947 xref: Beilstein:1905732 "Beilstein"
1948 is_a: CHEBI:15734
1949 is_a: CHEBI:22712
1950 relationship: has_role CHEBI:48318
1951 relationship: has_role CHEBI:75772
1952 relationship: has_role CHEBI:76924
1953 relationship: has_role CHEBI:76956
1954 relationship: has_role CHEBI:35219
1955 relationship: variable_of CHEBI:00000
1956
1957 [Term]
1958 id: CHEBI:61722
1959 name: 2-pentenal
1960 subset: 3_STAR
1961 def: "An enal consisting of pent-2-ene having an oxo group at the 1-position" []
1962 synonym: "beta-Aethyl-acrolein" RELATED [ChEBI]
1963 synonym: "3-ethylacrolein" RELATED [ChemIDplus]
1964 synonym: "gamma-methylcrotonaldehyde" RELATED [ChemIDplus]
1965 synonym: "3-ethylprop-2-enal" RELATED [ChEBI]
1966 synonym: "3-ethyl-2-propenal" RELATED [ChemIDplus]
1967 synonym: "pent-2-enal" EXACT IUPAC_NAME [IUPAC]
1968 synonym: "Propylidenacetaldehyd" RELATED [ChEBI]
1969 property_value: http://purl.obolibrary.org/obo/chebi/mass "84.11640" xsd:string
1970 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O" xsd:string
1971 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "84.05751" xsd:string
1972 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1973 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3" xsd:string
1974 property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C([H])=C([H])CC" xsd:string
1975 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTCCTIQRPGSLPT-UHFFFAOYSA-N" xsd:string
1976 xref: CAS:764-39-6 "NIST Chemistry WebBook"
1977 xref: PMID:20736172 "Europe PMC"
1978 xref: Reaxys:1735648 "Reaxys"
1979 xref: CAS:764-39-6 "ChemIDplus"
1980 is_a: CHEBI:51688
1981 is_a: CHEBI:61870
1982 relationship: variable_of CHEBI:00000
1983
1984 [Term]
1985 id: CHEBI:61724
1986 name: hept-2-enal
1987 subset: 3_STAR
1988 def: "An enal consisting of hept-2-ene having an oxo group at the 1-position." []
1989 synonym: "butylacrolein" RELATED [ChemIDplus]
1990 synonym: "2-heptenal" RELATED [ChemIDplus]
1991 synonym: "hept-2-enal" EXACT IUPAC_NAME [IUPAC]
1992 synonym: "3-butylacrolein" RELATED [ChemIDplus]
1993 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.08882" xsd:string
1994 property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12O" xsd:string
1995 property_value: http://purl.obolibrary.org/obo/chebi/mass "112.16960" xsd:string
1996 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1997 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3" xsd:string
1998 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NDFKTBCGKNOHPJ-UHFFFAOYSA-N" xsd:string
1999 property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C([H])=C([H])CCCC" xsd:string
2000 xref: Reaxys:1745160 "Reaxys"
2001 xref: LIPID_MAPS_instance:LMFA06000019 "LIPID MAPS"
2002 xref: CAS:2463-63-0 "ChemIDplus"
2003 xref: CAS:2463-63-0 "NIST Chemistry WebBook"
2004 xref: PMID:20736172 "Europe PMC"
2005 xref: PMID:18875127 "Europe PMC"
2006 is_a: CHEBI:61870
2007 is_a: CHEBI:13757
2008 relationship: variable_of CHEBI:00000
2009
2010 [Term]
2011 id: CHEBI:87510
2012 name: hexyl acetate
2013 subset: 3_STAR
2014 def: "The acetate ester of  hexan-1-ol." []
2015 synonym: "hexyl acetate" EXACT IUPAC_NAME [IUPAC]
2016 synonym: "n-hexyl ethanoate" RELATED [ChEBI]
2017 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.11503" xsd:string
2018 property_value: http://purl.obolibrary.org/obo/chebi/mass "144.21140" xsd:string
2019 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H16O2" xsd:string
2020 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2021 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AOGQPLXWSUTHQB-UHFFFAOYSA-N" xsd:string
2022 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCOC(C)=O" xsd:string
2023 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3" xsd:string
2024 xref: HMDB:HMDB0029980
2025 xref: CAS:142-92-7 "NIST Chemistry WebBook"
2026 xref: LIPID_MAPS_instance:LMFA07010184 "LIPID MAPS"
2027 xref: Reaxys:1747138 "Reaxys"
2028 xref: CAS:142-92-7 "ChemIDplus"
2029 xref: Wikipedia:Hexyl_acetate
2030 is_a: CHEBI:47622
2031 relationship: has_functional_parent CHEBI:87393
2032 relationship: has_role CHEBI:25212
2033 relationship: variable_of CHEBI:00000
2034
2035 [Term]
2036 id: CHEBI:87755
2037 name: pentan-3-one
2038 alt_id: CHEBI:67886
2039 subset: 3_STAR
2040 def: "A pentanone that is pentane carrying an oxo group at position 3. It has been isolated from  Triatoma brasiliensis and Triatoma infestans." []
2041 synonym: "pentan-3-one" EXACT IUPAC_NAME [IUPAC]
2042 synonym: "Ethyl propionyl" RELATED [ChEBI]
2043 synonym: "diethyl ketone" RELATED [ChEBI]
2044 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.07316" xsd:string
2045 property_value: http://purl.obolibrary.org/obo/chebi/mass "86.132" xsd:string
2046 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O" xsd:string
2047 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2048 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FDPIMTJIUBPUKL-UHFFFAOYSA-N" xsd:string
2049 property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CC)(CC)=O" xsd:string
2050 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" xsd:string
2051 xref: Wikipedia:3-Pentanone
2052 xref: CAS:96-22-0 "NIST Chemistry WebBook"
2053 xref: Reaxys:635749 "Reaxys"
2054 xref: CAS:96-22-0 "ChemIDplus"
2055 xref: PMID:21486009 "Europe PMC"
2056 is_a: CHEBI:25892
2057 relationship: has_role CHEBI:75767
2058 relationship: variable_of CHEBI:00000
2059
2060 [Term]
2061 id: CHEBI:88900
2062 name: 1-Octen-3-one
2063 subset: 2_STAR
2064 synonym: "Vinyl amyl ketone" RELATED [HMDB]
2065 synonym: "Pentyl vinyl ketone" RELATED [HMDB]
2066 synonym: "1-Octene-3-one" RELATED [HMDB]
2067 synonym: "Octen-3-one, 1" RELATED [HMDB]
2068 synonym: "oct-1-en-3-one" RELATED [HMDB]
2069 synonym: "Amyl vinyl ketone" RELATED [HMDB]
2070 synonym: "FEMA 3515" RELATED [HMDB]
2071 synonym: "Oct-1-en-3-one" RELATED [HMDB]
2072 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2073 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14O" xsd:string
2074 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.10447" xsd:string
2075 property_value: http://purl.obolibrary.org/obo/chebi/mass "126.196" xsd:string
2076 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3" xsd:string
2077 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLTVSWGXIAYTHO-UHFFFAOYSA-N" xsd:string
2078 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC(C=C)=O" xsd:string
2079 xref: PMID:24421258 "Europe PMC"
2080 xref: CAS:4312-99-6 "KEGG COMPOUND"
2081 xref: Wikipedia:1-Octen-3-one
2082 xref: HMDB:HMDB0031309
2083 xref: PMID:21386183 "Europe PMC"
2084 is_a: CHEBI:78840
2085 relationship: has_functional_parent CHEBI:18308
2086 relationship: variable_of CHEBI:00000
2087
2088 [Term]
2089 id: CHEBI:88900
2090 name: 1-Octen-3-one
2091 subset: 2_STAR
2092 synonym: "Vinyl amyl ketone" RELATED [HMDB]
2093 synonym: "Pentyl vinyl ketone" RELATED [HMDB]
2094 synonym: "1-Octene-3-one" RELATED [HMDB]
2095 synonym: "Octen-3-one, 1" RELATED [HMDB]
2096 synonym: "oct-1-en-3-one" RELATED [HMDB]
2097 synonym: "Amyl vinyl ketone" RELATED [HMDB]
2098 synonym: "FEMA 3515" RELATED [HMDB]
2099 synonym: "Oct-1-en-3-one" RELATED [HMDB]
2100 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2101 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14O" xsd:string
2102 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.10447" xsd:string
2103 property_value: http://purl.obolibrary.org/obo/chebi/mass "126.196" xsd:string
2104 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3" xsd:string
2105 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLTVSWGXIAYTHO-UHFFFAOYSA-N" xsd:string
2106 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC(C=C)=O" xsd:string
2107 xref: PMID:24421258 "Europe PMC"
2108 xref: CAS:4312-99-6 "KEGG COMPOUND"
2109 xref: Wikipedia:1-Octen-3-one
2110 xref: HMDB:HMDB0031309
2111 xref: PMID:21386183 "Europe PMC"
2112 is_a: CHEBI:78840
2113 relationship: has_functional_parent CHEBI:18308
2114 relationship: variable_of CHEBI:00000
2115
2116 [Term]
2117 id: CHEBI:90056
2118 name: 4-Decenal
2119 subset: 2_STAR
2120 synonym: "(4Z)-dec-4-enal" RELATED [HMDB]
2121 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2122 property_value: http://purl.obolibrary.org/obo/chebi/mass "154.250" xsd:string
2123 property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18O" xsd:string
2124 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string
2125 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-" xsd:string
2126 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC/C=C\\CCC=O" xsd:string
2127 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CWRKZMLUDFBPAO-SREVYHEPSA-N" xsd:string
2128 xref: CAS:30390-50-2 "KEGG COMPOUND"
2129 xref: HMDB:HMDB0041014
2130 xref: PMID:22626821 "Europe PMC"
2131 is_a: CHEBI:61870
2132 relationship: variable_of CHEBI:00000
2133
2134 [Term]
2135 id: CHEBI:87381
2136 name: 3-methylpentanol
2137 subset: 3_STAR
2138 def: "A primary alcohol that is pentanol substituted by a methyl group at position 3." []
2139 synonym: "3-methylpentan-1-ol" EXACT IUPAC_NAME [IUPAC]
2140 synonym: "3-ethylbutanol" RELATED [ChEBI]
2141 property_value: http://purl.obolibrary.org/obo/chebi/mass "102.17480" xsd:string
2142 property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14O" xsd:string
2143 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.10447" xsd:string
2144 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2145 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3" xsd:string
2146 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IWTBVKIGCDZRPL-UHFFFAOYSA-N" xsd:string
2147 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)CCO" xsd:string
2148 xref: Reaxys:1718979 "Reaxys"
2149 xref: CAS:589-35-5 "NIST Chemistry WebBook"
2150 xref: CAS:589-35-5 "ChemIDplus"
2151 xref: PMID:20860033 "Europe PMC"
2152 xref: PMID:21341698 "Europe PMC"
2153 is_a: CHEBI:15734
2154 relationship: has_role CHEBI:76924
2155 relationship: variable_of CHEBI:00000
2156
2157 [Term]
2158 id: CHEBI:89944
2159 name: 1-Penten-3-ol
2160 subset: 2_STAR
2161 synonym: "pent-1-en-3-ol" RELATED [HMDB]
2162 synonym: "Ethyl vinyl carbinol" RELATED [HMDB]
2163 synonym: "FEMA 3584" RELATED [HMDB]
2164 synonym: "Vinyl ethyl carbinol" RELATED [HMDB]
2165 synonym: "Pent-1-en-3-ol" RELATED [HMDB]
2166 synonym: "1-Ethylallyl alcohol" RELATED [HMDB]
2167 synonym: "Penten-3-ol" RELATED [HMDB]
2168 synonym: "Ethylvinylcarbinol" RELATED [HMDB]
2169 synonym: "1-Penten-3-ol (E)" RELATED [HMDB]
2170 synonym: "1-Pentene-3-ol" RELATED [HMDB]
2171 synonym: "alpha-Ethylallyl alcohol" RELATED [HMDB]
2172 property_value: http://purl.obolibrary.org/obo/chebi/mass "86.132" xsd:string
2173 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2174 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.07316" xsd:string
2175 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O" xsd:string
2176 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHVMXWZXFBOANQ-UHFFFAOYSA-N" xsd:string
2177 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3" xsd:string
2178 property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=CC(CC)O" xsd:string
2179 xref: CAS:616-25-1 "KEGG COMPOUND"
2180 xref: HMDB:HMDB0031605
2181 xref: PMID:21386183 "Europe PMC"
2182 is_a: CHEBI:30879
2183 relationship: variable_of CHEBI:00000
2184
2185 [Term]
2186 id: CHEBI:136829
2187 name: 1-aci-nitro-2-(phenyl)ethane
2188 subset: 3_STAR
2189 def: "An aci-nitro compound resulting from the formal tautomerisation of the nitro group of (2-nitroethyl)benzene." []
2190 synonym: "(2-phenylethylidene)azinic acid" EXACT IUPAC_NAME [IUPAC]
2191 synonym: "1-aci-nitro-2-(phenyl)ethane" EXACT [UniProt]
2192 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H9NO2" xsd:string
2193 property_value: http://purl.obolibrary.org/obo/chebi/mass "151.163" xsd:string
2194 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.06333" xsd:string
2195 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2196 property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(CC=[N+](O)[O-])=CC=CC=C1" xsd:string
2197 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11)" xsd:string
2198 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KUPCZGVUUHIRGX-UHFFFAOYSA-N" xsd:string
2199 xref: MetaCyc:CPD-12383
2200 xref: Reaxys:7987841 "Reaxys"
2201 is_a: CHEBI:136622
2202 is_a: CHEBI:22712
2203 relationship: variable_of CHEBI:00000
2204
2205 [Term]
2206 id: CHEBI:15948
2207 name: lycopene
2208 alt_id: CHEBI:14541
2209 alt_id: CHEBI:43789
2210 alt_id: CHEBI:6596
2211 alt_id: CHEBI:26367
2212 subset: 3_STAR
2213 def: "An acyclic carotene commonly obtained from tomatoes and other red fruits." []
2214 synonym: "(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene" RELATED [ChEBI]
2215 synonym: "psi,psi-carotene" EXACT IUPAC_NAME [IUPAC]
2216 synonym: "all-trans-lycopene" RELATED [UniProt]
2217 synonym: "all-trans-lycopene" RELATED [ChemIDplus]
2218 synonym: "LYCOPENE" EXACT [PDBeChem]
2219 synonym: "Lycopene" EXACT [KEGG_COMPOUND]
2220 property_value: http://purl.obolibrary.org/obo/chebi/mass "536.87264" xsd:string
2221 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.43820" xsd:string
2222 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2223 property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56" xsd:string
2224 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(C)=CCC\\C(C)=C\\C=C\\C(C)=C\\C=C\\C(C)=C\\C=C\\C=C(C)\\C=C\\C=C(C)\\C=C\\C=C(/C)CCC=C(C)C" xsd:string
2225 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+" xsd:string
2226 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OAIJSZIZWZSQBC-GYZMGTAESA-N" xsd:string
2227 xref: KNApSAcK:C00000911
2228 xref: Reaxys:1730097 {source="Reaxys"}
2229 xref: PMID:24397737 {source="Europe PMC"}
2230 xref: Wikipedia:Lycopene
2231 xref: COMe:MOL000048
2232 xref: CAS:502-65-8 {source="ChemIDplus"}
2233 xref: PMID:15341191 {source="Europe PMC"}
2234 xref: PMID:11117277 {source="Europe PMC"}
2235 xref: LIPID_MAPS_instance:LMPR01070257 {source="LIPID MAPS"}
2236 xref: Drug_Central:4617 {source="DrugCentral"}
2237 xref: Beilstein:1730097 {source="Beilstein"}
2238 xref: MetaCyc:CPD1F-114
2239 xref: HMDB:HMDB0003000
2240 xref: PDBeChem:LYC
2241 xref: CAS:502-65-8 {source="KEGG COMPOUND"}
2242 xref: KEGG:C05432
2243 xref: KEGG:C05432
2244 is_a: CHEBI:35162
2245 relationship: has_role CHEBI:22586
2246 relationship: has_role CHEBI:76924
2247 relationship: has_part CHEBI:139114
2248 relationship: variable_of CHEBI:00000
2249
2250 [Term]
2251 id: CHEBI:28838
2252 name: lutein
2253 alt_id: CHEBI:43817
2254 alt_id: CHEBI:27324
2255 alt_id: CHEBI:6576
2256 subset: 3_STAR
2257 synonym: "E 161b" RELATED [ChEBI]
2258 synonym: "lutein" EXACT [UniProt]
2259 synonym: "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC]
2260 synonym: "Bo-Xan" RELATED [ChemIDplus]
2261 synonym: "(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" RELATED [PDBeChem]
2262 synonym: "Lutein" EXACT [KEGG_COMPOUND]
2263 synonym: "Xanthophyll" RELATED [KEGG_COMPOUND]
2264 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "568.42803" xsd:string
2265 property_value: http://purl.obolibrary.org/obo/chebi/mass "568.87144" xsd:string
2266 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2267 property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56O2" xsd:string
2268 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1" xsd:string
2269 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KBPHJBAIARWVSC-RGZFRNHPSA-N" xsd:string
2270 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" xsd:string
2271 xref: LIPID_MAPS_instance:LMPR01070274 {source="LIPID MAPS"}
2272 xref: HMDB:HMDB0003233
2273 xref: PMID:10714278 {source="Europe PMC"}
2274 xref: Drug_Central:4145 {source="DrugCentral"}
2275 xref: Reaxys:2068550 {source="Reaxys"}
2276 xref: DrugBank:DB00137
2277 xref: PMID:14670087 {source="Europe PMC"}
2278 xref: KNApSAcK:C00003776
2279 xref: PMID:24451312 {source="Europe PMC"}
2280 xref: Beilstein:2068550 {source="Beilstein"}
2281 xref: MetaCyc:CPD1F-119
2282 xref: Wikipedia:Lutein
2283 xref: PMID:23543147 {source="Europe PMC"}
2284 xref: CAS:127-40-2 {source="ChemIDplus"}
2285 xref: PDBeChem:LUT
2286 xref: KEGG:C08601
2287 xref: KEGG:C08601
2288 xref: CAS:127-40-2 {source="KEGG COMPOUND"}
2289 is_a: CHEBI:23045
2290 relationship: has_parent_hydride CHEBI:35147
2291 relationship: has_role CHEBI:77182
2292 relationship: has_role CHEBI:76924
2293 relationship: variable_of CHEBI:00000
2294
2295 [Term]
2296 id: CHEBI:17579
2297 name: beta-carotene
2298 alt_id: CHEBI:40987
2299 alt_id: CHEBI:12392
2300 alt_id: CHEBI:22834
2301 alt_id: CHEBI:10355
2302 subset: 3_STAR
2303 def: "A cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid." []
2304 synonym: "all-trans-beta-carotene" RELATED [UniProt]
2305 synonym: "beta-Karotin" RELATED [ChEBI]
2306 synonym: "1,1'-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaene-1,18-diyl]bis(2,6,6-trimethylcyclohexene)" RELATED [ChEBI]
2307 synonym: "beta,beta-carotene" EXACT IUPAC_NAME [IUPAC]
2308 synonym: "all-trans-beta-carotene" RELATED [NIST_Chemistry_WebBook]
2309 synonym: "BETA-CAROTENE" EXACT [PDBeChem]
2310 synonym: "beta-Carotene" EXACT [KEGG_COMPOUND]
2311 property_value: http://purl.obolibrary.org/obo/chebi/mass "536.87264" xsd:string
2312 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "536.43820" xsd:string
2313 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2314 property_value: http://purl.obolibrary.org/obo/chebi/formula "C40H56" xsd:string
2315 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h1
2316 1-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+" xsd:string
2317 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OENHQHLEOONYIE-JLTXGRSLSA-N" xsd:string
2318 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C" xsd:string
2319 xref: Reaxys:1917416 {source="Reaxys"}
2320 xref: PMID:18794175 {source="Europe PMC"}
2321 xref: PMID:15333155 {source="Europe PMC"}
2322 xref: PMID:19852884 {source="Europe PMC"}
2323 xref: PMID:17625873 {source="Europe PMC"}
2324 xref: PMID:19888275 {source="Europe PMC"}
2325 xref: PMID:11171227 {source="Europe PMC"}
2326 xref: PMID:14997360 {source="Europe PMC"}
2327 xref: KEGG:D03101
2328 xref: PMID:12891827 {source="Europe PMC"}
2329 xref: PMID:19574250 {source="Europe PMC"}
2330 xref: PMID:16338959 {source="Europe PMC"}
2331 xref: PMID:11962062 {source="Europe PMC"}
2332 xref: PMID:15113067 {source="Europe PMC"}
2333 xref: PMID:20074992 {source="Europe PMC"}
2334 xref: PMID:22534340 {source="Europe PMC"}
2335 xref: PMID:22575730 {source="Europe PMC"}
2336 xref: Wikipedia:Beta_Carotene
2337 xref: CAS:7235-40-7 {source="NIST Chemistry WebBook"}
2338 xref: LIPID_MAPS_instance:LMPR01070000 {source="LIPID MAPS"}
2339 xref: Drug_Central:345 {source="DrugCentral"}
2340 xref: PMID:17004738 {source="Europe PMC"}
2341 xref: PMID:18766464 {source="Europe PMC"}
2342 xref: PMID:11182771 {source="Europe PMC"}
2343 xref: PMID:19937581 {source="Europe PMC"}
2344 xref: PMID:22309480 {source="Europe PMC"}
2345 xref: PMID:22489215 {source="Europe PMC"}
2346 xref: PMID:14976384 {source="Europe PMC"}
2347 xref: PMID:17708644 {source="Europe PMC"}
2348 xref: PMID:11332447 {source="Europe PMC"}
2349 xref: PMID:15949680 {source="Europe PMC"}
2350 xref: PMID:15789045 {source="Europe PMC"}
2351 xref: CAS:7235-40-7 {source="ChemIDplus"}
2352 xref: KNApSAcK:C00000919
2353 xref: MetaCyc:CPD1F-129
2354 xref: PMID:11714348 {source="Europe PMC"}
2355 xref: PMID:19703237 {source="Europe PMC"}
2356 xref: PMID:18767554 {source="Europe PMC"}
2357 xref: PMID:11567548 {source="Europe PMC"}
2358 xref: PMID:15695449 {source="Europe PMC"}
2359 xref: PMID:19480350 {source="Europe PMC"}
2360 xref: PMID:12081834 {source="Europe PMC"}
2361 xref: PMID:14764912 {source="Europe PMC"}
2362 xref: PMID:19896667 {source="Europe PMC"}
2363 xref: PMID:20515074 {source="Europe PMC"}
2364 xref: PMID:22079732 {source="Europe PMC"}
2365 xref: PMID:22428124 {source="Europe PMC"}
2366 xref: LIPID_MAPS_instance:LMPR01070001 {source="LIPID MAPS"}
2367 xref: HMDB:HMDB0000561
2368 xref: PMID:16563447 {source="Europe PMC"}
2369 xref: PMID:18429004 {source="Europe PMC"}
2370 xref: PMID:11382814 {source="Europe PMC"}
2371 xref: PMID:15949683 {source="Europe PMC"}
2372 xref: PMID:19669835 {source="Europe PMC"}
2373 xref: PMID:17851775 {source="Europe PMC"}
2374 xref: COMe:MOL000093
2375 xref: Beilstein:1917416 {source="Beilstein"}
2376 xref: PMID:11359610 {source="Europe PMC"}
2377 xref: PMID:15909543 {source="Europe PMC"}
2378 xref: PMID:14658721 {source="Europe PMC"}
2379 xref: PMID:11677037 {source="Europe PMC"}
2380 xref: PMID:16087476 {source="Europe PMC"}
2381 xref: PMID:16036331 {source="Europe PMC"}
2382 xref: PDBeChem:BCR
2383 xref: CAS:7235-40-7 {source="KEGG COMPOUND"}
2384 xref: KEGG:C02094
2385 is_a: CHEBI:35163
2386 relationship: has_role CHEBI:26130
2387 relationship: has_role CHEBI:67200
2388 relationship: has_role CHEBI:76924
2389 relationship: has_role CHEBI:77746
2390 relationship: has_role CHEBI:75771
2391 is_a: CHEBI:139120
2392 relationship: has_role CHEBI:23357
2393 relationship: has_role CHEBI:173084
2394 relationship: has_role CHEBI:22586
2395 relationship: variable_of CHEBI:00000
2396
2397 [Term]
2398 id: CHEBI:180667
2399 name: isovaleronitrile
2400 def: "An aliphatic nitrile that is 2-methylpropane substituted by a cyano group at position 1."
2401 is_a: CHEBI:80291
2402 is_a: CHEBI:134179
2403 relationship: has_role CHEBI:76924
2404 relationship: variable_of CHEBI:00000
2405
2406 [Term]
2407 id: CHEBI:180668
2408 name: 3-methyl-1-nitrobutane
2409 def: "A primary nitroalkane that is 2-methylbutane substituted by a nitro group at position 4. It is a herbivore-induced plant volatile found in the leaves of Oenothera biennis."
2410 is_a: CHEBI:133972
2411 is_a: CHEBI:134179
2412 relationship: has_role CHEBI:76924
2413 relationship: variable_of CHEBI:00000
2414
2415 [Typedef]
2416 id: has_part
2417 name: has part
2418 is_cyclic: false
2419 is_transitive: true
2420 xref: BFO:0000051
2421
2422 [Typedef]
2423 id: is_conjugate_base_of
2424 name: is conjugate base of
2425 inverse_of: is_conjugate_acid_of
2426 is_cyclic: true
2427 is_transitive: false
2428
2429 [Typedef]
2430 id: is_conjugate_acid_of
2431 name: is conjugate acid of
2432 inverse_of: is_conjugate_base_of
2433 is_cyclic: true
2434 is_transitive: false
2435
2436 [Typedef]
2437 id: is_tautomer_of
2438 name: is tautomer of
2439 is_cyclic: true
2440 is_transitive: true
2441
2442 [Typedef]
2443 id: is_enantiomer_of
2444 name: is enantiomer of
2445 is_cyclic: true
2446 is_transitive: false
2447
2448 [Typedef]
2449 id: has_functional_parent
2450 name: has functional parent
2451 is_cyclic: false
2452 is_transitive: false
2453
2454 [Typedef]
2455 id: has_parent_hydride
2456 name: has parent hydride
2457 is_cyclic: false
2458 is_transitive: false
2459
2460 [Typedef]
2461 id: is_substituent_group_from
2462 name: is substituent group from
2463 is_cyclic: false
2464 is_transitive: false
2465
2466 [Typedef]
2467 id: has_role
2468 name: has role
2469 is_cyclic: false
2470 is_transitive: false
2471 xref: RO:0000087
2472
2473 [Typedef]
2474 id: variable_of
2475 name: variable_of