| blob | 6ba6d1411b4cec09d0b4c283f36f06784f19f41d |
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
20 [Term]
21 id: CHEBI:00000
22 name: chebi_compounds
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 is_a: CHEBI:00000
133 [Term]
134 id: CHEBI:6650
135 name: malic acid
136 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." []
137 synonym: "DL-Malic acid" RELATED [HMDB:]
138 synonym: "Malic acid" EXACT [KEGG COMPOUND:]
139 synonym: "alpha-hydroxysuccinic acid" RELATED [HMDB:]
140 synonym: "Aepfelsaeure" RELATED [ChEBI:]
141 synonym: "E296" RELATED [ChEBI:]
142 synonym: "H2mal" RELATED [IUPAC:]
143 synonym: "apple acid" RELATED [NIST Chemistry WebBook:]
144 synonym: "2-Hydroxysuccinic acid" RELATED [HMDB:]
145 synonym: "2-Hydroxyethane-1,2-dicarboxylic acid" RELATED [HMDB:]
146 synonym: "hydroxysuccinic acid" RELATED [NIST Chemistry WebBook:]
147 synonym: "2-Hydroxybutanedioic acid" RELATED [KEGG COMPOUND:]
148 synonym: "2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
149 synonym: "hydroxybutanedioic acid" RELATED [NIST Chemistry WebBook:]
150 synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:]
151 synonym: "OC(CC(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
152 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:]
153 synonym: "BJEPYKJPYRNKOW-UHFFFAOYSA-N" RELATED InChIKey [ChEBI:]
154 xref: CiteXplore:17439666 "PubMed citation"
155 xref: Gmelin:3325 "Gmelin Registry Number"
156 xref: CiteXplore:22411507 "PubMed citation"
157 xref: KEGG COMPOUND:C00711 "KEGG COMPOUND"
158 xref: Beilstein:1723539 "Beilstein Registry Number"
159 xref: MetaCyc:RS-Malate "MetaCyc"
160 xref: HMDB:HMDB00744 "HMDB"
161 xref: ChemIDplus:6915-15-7 "CAS Registry Number"
162 xref: CiteXplore:17190852 "PubMed citation"
163 xref: CiteXplore:17896933 "PubMed citation"
164 xref: KEGG DRUG:D04843 "KEGG DRUG"
165 xref: CiteXplore:15767321 "PubMed citation"
166 xref: CiteXplore:19743855 "PubMed citation"
167 xref: NIST Chemistry WebBook:6915-15-7 "CAS Registry Number"
168 xref: Reaxys:1723539 "Reaxys Registry Number"
169 xref: Wikipedia:Malic_acid "Wikipedia"
170 relationship: is_conjugate_acid_of CHEBI:15595
171 is_a: CHEBI:50263
172 relationship: has_role CHEBI:64049
173 is_a: CHEBI:66873
174 relationship: has_role CHEBI:78675
175 relationship: variable_of CHEBI:00000
178 [Term]
179 id: CHEBI:17234
180 name: glucose
181 alt_id: CHEBI:14313
182 alt_id: CHEBI:5418
183 alt_id: CHEBI:24277
184 alt_id: CHEBI:33929
185 def: "An aldohexose used as a source of energy and metabolic intermediate." []
186 synonym: "Glukose" RELATED [ChEBI:]
187 synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
188 synonym: "DL-glucose" RELATED [ChEBI:]
189 synonym: "glucose" EXACT IUPAC_NAME [IUPAC:]
190 synonym: "Glc" RELATED [JCBN:]
191 synonym: "glucose" EXACT [UniProt:]
192 synonym: "Glucose" EXACT [KEGG COMPOUND:]
193 synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
194 xref: Wikipedia:Glucose "Wikipedia"
195 xref: KEGG COMPOUND:C00293 "KEGG COMPOUND"
196 xref: KEGG COMPOUND:50-99-7 "CAS Registry Number"
197 relationship: has_role CHEBI:78675
198 is_a: CHEBI:33917
199 relationship: variable_of CHEBI:00000
202 [Term]
203 id: CHEBI:28757
204 name: fructose
205 alt_id: CHEBI:5172
206 alt_id: CHEBI:24110
207 alt_id: CHEBI:24104
208 def: "A ketohexose that is an isomer of glucose." []
209 synonym: "Fruktose" RELATED [ChEBI:]
210 synonym: "fructose" EXACT IUPAC_NAME [IUPAC:]
211 synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
212 synonym: "Fruchtzucker" RELATED [ChEBI:]
213 synonym: "Fru" RELATED [JCBN:]
214 synonym: "arabino-Hexulose" RELATED [KEGG COMPOUND:]
215 synonym: "Fructose" EXACT [KEGG COMPOUND:]
216 synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
217 xref: DrugBank:DB04173 "DrugBank"
218 xref: Wikipedia:Fructose "Wikipedia"
219 xref: KEGG COMPOUND:C01496 "KEGG COMPOUND"
220 xref: ChemIDplus:30237-26-4 "CAS Registry Number"
221 is_a: CHEBI:24973
222 relationship: has_role CHEBI:78675
223 relationship: variable_of CHEBI:00000
226 [Term]
227 id: CHEBI:16638
228 name: 3-methylbutanal
229 alt_id: CHEBI:11854
230 alt_id: CHEBI:20124
231 alt_id: CHEBI:1595
232 subset: 3_STAR
233 def: "A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives." []
234 synonym: "3-methylbutyraldehyde" RELATED [ChEBI]
235 synonym: "Isovaleral" RELATED [ChemIDplus]
236 synonym: "iso-C4H9CHO" RELATED [NIST_Chemistry_WebBook]
237 synonym: "Isopentaldehyde" RELATED [ChemIDplus]
238 synonym: "3-methylbutanal" EXACT IUPAC_NAME [IUPAC]
239 synonym: "Isovalerylaldehyde" RELATED [ChemIDplus]
240 synonym: "Isoamyl aldehyde" RELATED [ChemIDplus]
241 synonym: "beta-Methylbutanal" RELATED [NIST_Chemistry_WebBook]
242 synonym: "3-Methylbutanal" EXACT [KEGG_COMPOUND]
243 synonym: "Isovaleraldehyde" RELATED [KEGG_COMPOUND]
244 synonym: "86.13230" RELATED MASS [ChEBI]
245 synonym: "86.073" RELATED MONOISOTOPIC_MASS [ChEBI]
246 synonym: "C5H10O" RELATED FORMULA [ChEBI]
247 synonym: "86.073" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
248 synonym: "0" RELATED CHARGE [ChEBI]
249 synonym: "C5H10O" RELATED FORMULA [KEGG_COMPOUND]
250 synonym: "CC(C)CC=O" RELATED SMILES [ChEBI]
251 synonym: "InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI]
252 synonym: "YGHRJJRRZDOVPD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
253 xref: MetaCyc:CPD-7031
254 xref: CAS:590-86-3 "ChemIDplus"
255 xref: Reaxys:773692 "Reaxys"
256 xref: HMDB:HMDB06478
257 xref: Wikipedia:Isovaleraldehyde
258 xref: PMID:23182362 "Europe PMC"
259 xref: PMID:24295708 "Europe PMC"
260 xref: Beilstein:773692 "Beilstein"
261 xref: KEGG:C07329
262 xref: CAS:590-86-3 "KEGG COMPOUND"
263 relationship: has_role CHEBI:35617
264 relationship: has_role CHEBI:76924
265 relationship: has_role CHEBI:27311
266 relationship: has_role CHEBI:75772
267 is_a: CHEBI:25282
268 relationship: variable_of CHEBI:00000
270 [Term]
271 id: CHEBI:16182
272 name: 2-methylbutanal
273 alt_id: CHEBI:1200
274 alt_id: CHEBI:19692
275 alt_id: CHEBI:11615
276 subset: 3_STAR
277 def: "A methylbutanal carrying a methyl group at position 2." []
278 synonym: "2-methylbutanal" EXACT [UniProt]
279 synonym: "2-methylbutanal" EXACT IUPAC_NAME [IUPAC]
280 synonym: "2-Methylbutyraldehyde" RELATED [KEGG_COMPOUND]
281 synonym: "2-Methylbutanal" EXACT [KEGG_COMPOUND]
282 synonym: "2-methylbutyraldehyde" RELATED [ChEBI]
283 synonym: "86.13230" RELATED MASS [ChEBI]
284 synonym: "86.073" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
285 synonym: "0" RELATED CHARGE [ChEBI]
286 synonym: "C5H10O" RELATED FORMULA [KEGG_COMPOUND]
287 synonym: "InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3" RELATED InChI [ChEBI]
288 synonym: "BYGQBDHUGHBGMD-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
289 synonym: "[H]C(=O)C(C)CC" RELATED SMILES [ChEBI]
290 xref: Reaxys:1633540 "Reaxys"
291 xref: PMID:25315151 "Europe PMC"
292 xref: PMID:23461409 "Europe PMC"
293 xref: CAS:96-17-3 "ChemIDplus"
294 xref: PMID:24281757 "Europe PMC"
295 xref: PMID:25148982 "Europe PMC"
296 xref: PMID:15667998 "Europe PMC"
297 xref: PMID:24295708 "Europe PMC"
298 xref: HMDB:HMDB31526
299 xref: CAS:96-17-3 "KEGG COMPOUND"
300 xref: KEGG:C02223
301 relationship: has_role CHEBI:27311
302 relationship: has_role CHEBI:76924
303 relationship: has_role CHEBI:75772
304 is_a: CHEBI:49188
305 is_a: CHEBI:25282
306 relationship: variable_of CHEBI:00000
308 [Term]
309 id: CHEBI:15688
310 name: acetoin
311 alt_id: CHEBI:11831
312 alt_id: CHEBI:2397
313 alt_id: CHEBI:22181
314 alt_id: CHEBI:13707
315 subset: 3_STAR
316 def: "A methyl ketone that is butan-2-one substituted by a hydroxy group at position 3." []
317 synonym: "(S)-2-Acetoin" RELATED [KEGG_COMPOUND]
318 synonym: "gamma-Hydroxy-beta-oxobutane" RELATED [ChemIDplus]
319 synonym: "1-Hydroxyethyl methyl ketone" RELATED [ChemIDplus]
320 synonym: "2-Hydroxy-3-butanone" RELATED [ChemIDplus]
321 synonym: "Acetyl methyl carbinol" RELATED [ChemIDplus]
322 synonym: "2,3-Butanolone" RELATED [ChemIDplus]
323 synonym: "acetoin" EXACT [UniProt]
324 synonym: "2-Acetoin" RELATED [KEGG_COMPOUND]
325 synonym: "3-Hydroxybutan-2-one" RELATED [KEGG_COMPOUND]
326 synonym: "Acetoin" EXACT [KEGG_COMPOUND]
327 synonym: "3-Hydroxy-2-butanone" RELATED [KEGG_COMPOUND]
328 synonym: "Dimethylketol" RELATED [KEGG_COMPOUND]
329 synonym: "3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC]
330 synonym: "88.10512" RELATED MASS [ChEBI]
331 synonym: "88.052" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
332 synonym: "0" RELATED CHARGE [ChEBI]
333 synonym: "C4H8O2" RELATED FORMULA [KEGG_COMPOUND]
334 synonym: "ROWKJAVDOGWPAT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
335 synonym: "CC(O)C(C)=O" RELATED SMILES [ChEBI]
336 synonym: "InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" RELATED InChI [ChEBI]
337 xref: DrugBank:DB02788
338 xref: CAS:513-86-0 "ChemIDplus"
339 xref: KEGG:C01769
340 xref: KEGG:C00466
341 xref: CAS:513-86-0 "KEGG COMPOUND"
342 is_a: CHEBI:51867
343 relationship: has_role CHEBI:25212
344 is_a: CHEBI:35681
345 relationship: variable_of CHEBI:00000
348 [Term]
349 id: CHEBI:89945
350 name: 1-Penten-3-one
351 subset: 2_STAR
352 synonym: "Ethyl vinyl ketone" RELATED [HMDB]
353 synonym: "FEMA 3382" RELATED [HMDB]
354 synonym: "Propionylethylene" RELATED [HMDB]
355 synonym: "1-Pentene-3-one" RELATED [HMDB]
356 synonym: "Vinyl ethyl ketone" RELATED [HMDB]
357 synonym: "Penten-3-one" RELATED [HMDB]
358 synonym: "Ethylvinylketone" RELATED [HMDB]
359 synonym: "Pent-1-en-3-one" RELATED [HMDB]
360 synonym: "1-Penten-3-one (ethyl vinyl ketone)" RELATED [HMDB]
361 synonym: "Pentenone" RELATED [HMDB]
362 synonym: "C2H5COCH=CH2" RELATED [HMDB]
363 synonym: "pent-1-en-3-one" EXACT IUPAC_NAME [HMDB]
364 synonym: "Ethylvinyl ketone" RELATED [HMDB]
365 synonym: "Ketone, ethyl vinyl" RELATED [HMDB]
366 synonym: "0" RELATED CHARGE [HMDB]
367 synonym: "C5H8O" RELATED FORMULA [HMDB]
368 synonym: "84.117" RELATED MASS [HMDB]
369 synonym: "84.058" RELATED MONOISOTOPIC_MASS [HMDB]
370 synonym: "InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3" RELATED InChI [ChEBI]
371 synonym: "C=CC(CC)=O" RELATED SMILES [ChEBI]
372 synonym: "JLIDVCMBCGBIEY-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
373 xref: PMID:24421258 "Europe PMC"
374 xref: KNApSAcK:C00035785
375 xref: HMDB:HMDB31607
376 xref: CAS:1629-58-9 "KEGG COMPOUND"
377 xref: PMID:21386183 "Europe PMC"
378 is_a: CHEBI:78840
379 relationship: has_functional_parent CHEBI:18308
380 relationship: variable_of CHEBI:00000
383 [Term]
384 id: CHEBI:40116
385 name: propyl acetate
386 subset: 3_STAR
387 def: "An acetate ester obtained by the formal condensation of acetic acid with propanol." []
388 synonym: "propyl ethanoate" RELATED [ChEBI]
389 synonym: "1-acetoxypropane" RELATED [ChEBI]
390 synonym: "propyl acetate" EXACT IUPAC_NAME [IUPAC]
391 synonym: "n-Propyl acetate" RELATED [NIST_Chemistry_WebBook]
392 synonym: "C5H10O2" RELATED FORMULA [ChEBI]
393 synonym: "102.068" RELATED MONOISOTOPIC_MASS [ChEBI]
394 synonym: "102.13170" RELATED MASS [ChEBI]
395 synonym: "0" RELATED CHARGE [ChEBI]
396 synonym: "InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3" RELATED InChI [ChEBI]
397 synonym: "YKYONYBAUNKHLG-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
398 synonym: "CCCOC(C)=O" RELATED SMILES [ChEBI]
399 xref: PMID:22821412 "Europe PMC"
400 xref: PDBeChem:4PA
401 xref: DrugBank:DB01670
402 xref: Wikipedia:Propyl_acetate
403 xref: Patent:WO2011071131
404 xref: HMDB:HMDB34237
405 xref: CAS:109-60-4 "NIST Chemistry WebBook"
406 xref: PMID:21535646 "Europe PMC"
407 is_a: CHEBI:47622
408 relationship: has_functional_parent CHEBI:28831
409 relationship: has_role CHEBI:48318
410 relationship: has_role CHEBI:76924
411 relationship: variable_of CHEBI:00000
413 [Term]
414 id: CHEBI:93781
415 name: 2-[[6-(3-chloroanilino)-9-propan-2-yl-2-purinyl]amino]-3-methyl-1-butanol
416 subset: 2_STAR
417 synonym: "0" RELATED CHARGE [LINCS]
418 synonym: "388.895" RELATED MASS [LINCS]
419 synonym: "388.178" RELATED MONOISOTOPIC_MASS [LINCS]
420 synonym: "C19H25ClN6O" RELATED FORMULA [LINCS]
421 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]
422 synonym: "PMXCMJLOPOFPBT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
423 synonym: "CC(C)C(CO)NC1=NC2=C(C(=N1)NC3=CC(=CC=C3)Cl)N=CN2C(C)C" RELATED SMILES [ChEBI]
424 xref: LINCS:LSM-4292
425 is_a: CHEBI:20706
426 relationship: variable_of CHEBI:00000
430 [Term]
431 id: CHEBI:48945
432 name: 2-methylbutan-1-ol
433 subset: 3_STAR
434 def: "A primary alcohol that is isopentane substituted by a hydroxy group at position 1." []
435 synonym: "methyl-2-butan-1-ol" RELATED [NIST_Chemistry_WebBook]
436 synonym: "2-methylbutyl alcohol" RELATED [ChemIDplus]
437 synonym: "2-methyl-1-butanol" RELATED [ChemIDplus]
438 synonym: "2-methyl-n-butanol" RELATED [ChemIDplus]
439 synonym: "2-methyl butanol-1" RELATED [ChemIDplus]
440 synonym: "CH3CH2CH(CH3)CH2OH" RELATED [NIST_Chemistry_WebBook]
441 synonym: "primary active amyl alcohol" RELATED [ChemIDplus]
442 synonym: "active amyl alcohol" RELATED [NIST_Chemistry_WebBook]
443 synonym: "2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC]
444 synonym: "sec-butylcarbinol" RELATED [ChemIDplus]
445 synonym: "2-methylbutanol" RELATED [NIST_Chemistry_WebBook]
446 synonym: "active primary amyl alcohol" RELATED [ChemIDplus]
447 synonym: "88.089" RELATED MONOISOTOPIC_MASS [ChEBI]
448 synonym: "C5H12O" RELATED FORMULA [ChEBI]
449 synonym: "88.14818" RELATED MASS [ChEBI]
450 synonym: "0" RELATED CHARGE [ChEBI]
451 synonym: "CCC(C)CO" RELATED SMILES [ChEBI]
452 synonym: "QPRQEDXDYOZYLA-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
453 synonym: "InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" RELATED InChI [ChEBI]
454 xref: HMDB:HMDB31527
455 xref: MetaCyc:CPD-7033
456 xref: PMID:22821412 "Europe PMC"
457 xref: Reaxys:1718810 "Reaxys"
458 xref: PMID:20812374 "Europe PMC"
459 xref: CAS:137-32-6 "ChemIDplus"
460 xref: Beilstein:1718810 "ChemIDplus"
461 xref: Gmelin:600874 "Gmelin"
462 xref: CAS:137-32-6 "NIST Chemistry WebBook"
463 relationship: has_parent_hydride CHEBI:30362
464 is_a: CHEBI:50584
465 is_a: CHEBI:15734
466 relationship: has_role CHEBI:75772
467 relationship: variable_of CHEBI:00000
470 [Term]
471 id: CHEBI:88419
472 name: Tiglic aldehyde
473 subset: 2_STAR
474 synonym: "CH3CH=C(CH3)CHO" RELATED [HMDB]
475 synonym: "Tiglaldehyde (2-Methyl-2-butenal)" RELATED [HMDB]
476 synonym: "(E)-2-Methyl-2-butenal" RELATED [HMDB]
477 synonym: "2-Methylbut-(E)-2-enal" RELATED [HMDB]
478 synonym: "2-Methyl-2-butenal, (E)" RELATED [HMDB]
479 synonym: "E-2-Methyl-2-butenal" RELATED [HMDB]
480 synonym: "(E)-2-Methylbut-2-enal" RELATED [HMDB]
481 synonym: "2-Butenal,2-methyl-(Z)-" RELATED [HMDB]
482 synonym: "2-Methyl-(E)-Crotonaldehyde" RELATED [HMDB]
483 synonym: "2-Methyl-2(E)-butenal" RELATED [HMDB]
484 synonym: "2-Methyl-Crotonaldehyde" RELATED [HMDB]
485 synonym: "2-Methyl-2-butenal, trans" RELATED [HMDB]
486 synonym: "trans-2-Methyl-2-butenal" RELATED [HMDB]
487 synonym: "FEMA 3407" RELATED [HMDB]
488 synonym: "Tiglic acid aldehyde" RELATED [HMDB]
489 synonym: "(2E)-2-Methyl-2-butenal" RELATED [HMDB]
490 synonym: "2-Methyl-2-Butenal" RELATED [HMDB]
491 synonym: "(E)-2-Methylcrotonaldehyde" RELATED [HMDB]
492 synonym: "Tiglinaldehyde" RELATED [HMDB]
493 synonym: "2-Methyl-(E)-2-Butenal" RELATED [HMDB]
494 synonym: "trans-2-Methylcrotonaldehyde" RELATED [HMDB]
495 synonym: "Crotonaldehyde, 2-methyl-, (E)- (8CI)" RELATED [HMDB]
496 synonym: "2-Methyl-(E)-2-butenal" RELATED [HMDB]
497 synonym: "Trans-tiglaldehyde" RELATED [HMDB]
498 synonym: "Tiglaldehyde" RELATED [HMDB]
499 synonym: "2-Methyl-(2E)-2-Butenal" RELATED [HMDB]
500 synonym: "(E)-2-Methylbut-2-en-1-al" RELATED [HMDB]
501 synonym: "trans-Tigaldehyde" RELATED [HMDB]
502 synonym: "Tiglaldehyde" RELATED [HMDB]
503 synonym: "2-Methyl-(2E)-2-Butenal" RELATED [HMDB]
504 synonym: "(E)-2-Methylbut-2-en-1-al" RELATED [HMDB]
505 synonym: "trans-Tigaldehyde" RELATED [HMDB]
506 synonym: "(Z)-2-Butenal,2-methyl-" RELATED [HMDB]
507 synonym: "(2Z)-2-methylbut-2-enal" EXACT IUPAC_NAME [HMDB]
508 synonym: "trans-2,3-Dimethylacrolein" RELATED [HMDB]
509 synonym: "0" RELATED CHARGE [HMDB]
510 synonym: "C5H8O" RELATED FORMULA [HMDB]
511 synonym: "84.117" RELATED MASS [HMDB]
512 synonym: "84.058" RELATED MONOISOTOPIC_MASS [HMDB]
513 synonym: "C/C=C(/C)\\C=O" RELATED SMILES [ChEBI]
514 synonym: "ACWQBUSCFPJUPN-HYXAFXHYSA-N" RELATED InChIKey [ChEBI]
515 synonym: "InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3-" RELATED InChI [ChEBI]
516 xref: PMID:24421258 "Europe PMC"
517 xref: HMDB:HMDB31512
518 xref: PMID:17314143 "Europe PMC"
519 xref: CAS:497-03-0 "KEGG COMPOUND"
520 xref: Wikipedia:Tiglic_aldehyde
521 is_a: CHEBI:35188
522 relationship: variable_of CHEBI:00000
524 [Term]
525 id: CHEBI:61722
526 name: 2-pentenal
527 subset: 3_STAR
528 def: "An enal consisting of pent-2-ene having an oxo group at the 1-position" []
529 synonym: "beta-Aethyl-acrolein" RELATED [ChEBI]
530 synonym: "3-ethylacrolein" RELATED [ChemIDplus]
531 synonym: "gamma-methylcrotonaldehyde" RELATED [ChemIDplus]
532 synonym: "3-ethylprop-2-enal" RELATED [ChEBI]
533 synonym: "3-ethyl-2-propenal" RELATED [ChemIDplus]
534 synonym: "pent-2-enal" EXACT IUPAC_NAME [IUPAC]
535 synonym: "Propylidenacetaldehyd" RELATED [ChEBI]
536 synonym: "84.11640" RELATED MASS [ChEBI]
537 synonym: "C5H8O" RELATED FORMULA [ChEBI]
538 synonym: "84.058" RELATED MONOISOTOPIC_MASS [ChEBI]
539 synonym: "0" RELATED CHARGE [ChEBI]
540 synonym: "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3" RELATED InChI [ChEBI]
541 synonym: "[H]C(=O)C([H])=C([H])CC" RELATED SMILES [ChEBI]
542 synonym: "DTCCTIQRPGSLPT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
543 xref: CAS:764-39-6 "NIST Chemistry WebBook"
544 xref: PMID:20736172 "Europe PMC"
545 xref: Reaxys:1735648 "Reaxys"
546 xref: CAS:764-39-6 "ChemIDplus"
547 is_a: CHEBI:51688
548 is_a: CHEBI:61870
549 relationship: variable_of CHEBI:00000
552 [Term]
553 id: CHEBI:50569
554 name: isobutyl acetate
555 subset: 3_STAR
556 def: "The acetate ester of isobutanol." []
557 synonym: "2-methyl-1-propyl acetate" RELATED [ChemIDplus]
558 synonym: "beta-methylpropyl ethanoate" RELATED [NIST_Chemistry_WebBook]
559 synonym: "acetic acid, isobutyl ester" RELATED [ChemIDplus]
560 synonym: "2-methylpropyl ethanoate" RELATED [NIST_Chemistry_WebBook]
561 synonym: "isobutyl acetate" EXACT IUPAC_NAME [IUPAC]
562 synonym: "acetic acid, 2-methylpropyl ester" RELATED [ChemIDplus]
563 synonym: "Isobutylacetat" RELATED [ChEBI]
564 synonym: "i-butyl acetate" RELATED [NIST_Chemistry_WebBook]
565 synonym: "isobutyl ethanoate" RELATED [NIST_Chemistry_WebBook]
566 synonym: "Essigsaeureisobutylester" RELATED [ChEBI]
567 synonym: "acetate d'isobutyle" RELATED [ChemIDplus]
568 synonym: "Isobutylazetat" RELATED [ChEBI]
569 synonym: "2-methylpropyl acetate" EXACT IUPAC_NAME [IUPAC]
570 synonym: "C6H12O2" RELATED FORMULA [ChEBI]
571 synonym: "116.15828" RELATED MASS [ChEBI]
572 synonym: "116.084" RELATED MONOISOTOPIC_MASS [ChEBI]
573 synonym: "0" RELATED CHARGE [ChEBI]
574 synonym: "InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" RELATED InChI [ChEBI]
575 synonym: "CC(C)COC(C)=O" RELATED SMILES [ChEBI]
576 synonym: "GJRQTCIYDGXPES-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
577 xref: Gmelin:101394 "Gmelin"
578 xref: CAS:110-19-0 "ChemIDplus"
579 xref: Reaxys:1741909 "Reaxys"
580 xref: CAS:110-19-0 "NIST Chemistry WebBook"
581 xref: Beilstein:1741909 "Beilstein"
582 xref: Wikipedia:Isobutyl_acetate
583 relationship: has_functional_parent CHEBI:46645
584 is_a: CHEBI:47622
585 relationship: has_role CHEBI:75772
586 relationship: variable_of CHEBI:00000
588 [Term]
589 id: CHEBI:23292
590 name: cis-3-hexenal
591 subset: 3_STAR
592 def: "The cis-isomer of 3-hexenal." []
593 synonym: "(3Z)-hex-3-enal" EXACT IUPAC_NAME [IUPAC]
594 synonym: "(3Z)-Hexenal" RELATED [KEGG_COMPOUND]
595 synonym: "98.14300" RELATED MASS [ChEBI]
596 synonym: "98.073" RELATED MONOISOTOPIC_MASS [ChEBI]
597 synonym: "C6H10O" RELATED FORMULA [ChEBI]
598 synonym: "0" RELATED CHARGE [ChEBI]
599 synonym: "GXANMBISFKBPEX-ARJAWSKDSA-N" RELATED InChIKey [ChEBI]
600 synonym: "CC\\C=C/CC=O" RELATED SMILES [ChEBI]
601 synonym: "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h3-4,6H,2,5H2,1H3/b4-3-" RELATED InChI [ChEBI]
602 xref: Reaxys:1720171 "Reaxys"
603 xref: AGR:IND20511481 "Europe PMC"
604 xref: KNApSAcK:C00000353
605 xref: LIPID_MAPS_instance:LMFA06000110 "LIPID MAPS"
606 xref: KEGG:C16310
607 xref: PMID:14732275 "Europe PMC"
608 xref: Patent:US4241098
609 xref: HMDB:HMDB31498
610 xref: AGR:IND44686640 "Europe PMC"
611 xref: Wikipedia:Cis-3-Hexenal
612 xref: CAS:6789-80-6 "ChemIDplus"
613 xref: AGR:IND44685237 "Europe PMC"
614 is_a: CHEBI:20030
615 relationship: has_role CHEBI:35617
616 relationship: has_role CHEBI:76924
617 relationship: variable_of CHEBI:00000
619 [Term]
620 id: CHEBI:88528
621 name: hexanal
622 subset: 3_STAR
623 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." []
624 synonym: "Caproic aldehyde" RELATED [LIPID_MAPS]
625 synonym: "hexanal" EXACT [UniProt]
626 synonym: "Aldehyde C-6" RELATED [ChemIDplus]
627 synonym: "Hexaldehyde" RELATED [ChemIDplus]
628 synonym: "Hexaldehyde" RELATED [HMDB]
629 synonym: "n-Caproic aldehyde" RELATED [ChemIDplus]
630 synonym: "Hexan-1-al" RELATED [NIST_Chemistry_WebBook]
631 synonym: "N-Hexylaldehyde" RELATED [HMDB]
632 synonym: "1-Hexanal" RELATED [ChemIDplus]
633 synonym: "C6 aldehyde" RELATED [ChemIDplus]
634 synonym: "Hexanaldehyde" RELATED [HMDB]
635 synonym: "Hexylaldehyde" RELATED [HMDB]
636 synonym: "Hexoic aldehyde" RELATED [ChemIDplus]
637 synonym: "n-C5H11CHO" RELATED [NIST_Chemistry_WebBook]
638 synonym: "Caproaldehyde" RELATED [HMDB]
639 synonym: "hexanal" EXACT IUPAC_NAME [IUPAC]
640 synonym: "N-Caproaldehyde" RELATED [HMDB]
641 synonym: "N-Hexanal" RELATED [HMDB]
642 synonym: "100.159" RELATED MASS [ChEBI]
643 synonym: "C6H12O" RELATED FORMULA [ChEBI]
644 synonym: "0" RELATED CHARGE [ChEBI]
645 synonym: "100.089" RELATED MONOISOTOPIC_MASS [ChEBI]
646 synonym: "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3" RELATED InChI [ChEBI]
647 synonym: "C(CCC)CC([H])=O" RELATED SMILES [ChEBI]
648 synonym: "JARKCYVAAOWBJS-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
649 xref: PMID:22284503 "Europe PMC"
650 xref: CAS:66-25-1 "NIST Chemistry WebBook"
651 xref: KNApSAcK:C00000357
652 xref: PMID:17487452 "Europe PMC"
653 xref: LIPID_MAPS_instance:LMFA06000109 "LIPID MAPS"
654 xref: Beilstein:506198 "ChemIDplus"
655 xref: MetaCyc:HEXANAL
656 xref: HMDB:HMDB05994
657 xref: PMID:19167006 "Europe PMC"
658 xref: Wikipedia:Hexanal
659 xref: Reaxys:506198 "Reaxys"
660 xref: PMID:27025353 "Europe PMC"
661 xref: CAS:66-25-1 "ChemIDplus"
662 relationship: has_parent_hydride CHEBI:29021
663 relationship: has_role CHEBI:84087
664 is_a: CHEBI:133249
665 relationship: variable_of CHEBI:00000
667 [Term]
668 id: CHEBI:28484
669 name: isovaleric acid
670 alt_id: CHEBI:24930
671 alt_id: CHEBI:6069
672 alt_id: CHEBI:43426
673 subset: 3_STAR
674 def: "A C5, branched-chain saturated fatty acid." []
675 synonym: "isobutylformic acid" RELATED [ChemIDplus]
676 synonym: "beta-methylbutyric acid" RELATED [NIST_Chemistry_WebBook]
677 synonym: "3-methylbutyric acid" RELATED [NIST_Chemistry_WebBook]
678 synonym: "isopropylacetic acid" RELATED [ChemIDplus]
679 synonym: "isopentanoic acid" RELATED [ChemIDplus]
680 synonym: "3-Methylbuttersaeure" RELATED [ChEBI]
681 synonym: "Isovalerate" RELATED [KEGG_COMPOUND]
682 synonym: "3-methyl-n-butyric acid" RELATED [ChEBI]
683 synonym: "delphinic acid" RELATED [ChemIDplus]
684 synonym: "Isovaleriansaeure" RELATED [ChEBI]
685 synonym: "Isovaleric acid" EXACT [KEGG_COMPOUND]
686 synonym: "isovalerianic acid" RELATED [ChemIDplus]
687 synonym: "3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC]
688 synonym: "Isovaleric acid" EXACT [KEGG_COMPOUND]
689 synonym: "3-Methylbutanoic acid" RELATED [KEGG_COMPOUND]
690 synonym: "ISOVALERIC ACID" EXACT [PDBeChem]
691 synonym: "102.068" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
692 synonym: "102.13170" RELATED MASS [ChEBI]
693 synonym: "0" RELATED CHARGE [ChEBI]
694 synonym: "C5H10O2" RELATED FORMULA [KEGG_COMPOUND]
695 synonym: "InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)" RELATED InChI [ChEBI]
696 synonym: "GWYFCOCPABKNJV-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
697 synonym: "CC(C)CC(O)=O" RELATED SMILES [ChEBI]
698 xref: CAS:503-74-2 "NIST Chemistry WebBook"
699 xref: Beilstein:1098522 "ChemIDplus"
700 xref: PMID:12743728 "Europe PMC"
701 xref: Gmelin:101117 "Gmelin"
702 xref: DrugBank:DB03750
703 xref: KNApSAcK:C00001189
704 xref: LIPID_MAPS_instance:LMFA01020181 "LIPID MAPS"
705 xref: CAS:503-74-2 "ChemIDplus"
706 xref: KEGG:C08262
707 xref: CAS:503-74-2 "KEGG COMPOUND"
708 xref: PDBeChem:IVA
709 is_a: CHEBI:26666
710 is_a: CHEBI:38653
711 is_a: CHEBI:39417
712 relationship: is_conjugate_acid_of CHEBI:48942
713 relationship: has_role CHEBI:76924
714 relationship: has_role CHEBI:75768
715 relationship: variable_of CHEBI:00000
717 [Term]
718 id: CHEBI:19591
719 name: 2-hexenal
720 subset: 3_STAR
721 def: "A hexenal having the double bond at the 2-position." []
722 synonym: "alpha.beta-Hexylenaldehyd" RELATED [ChEBI]
723 synonym: "2-hexenaldehyde" RELATED [ChEBI]
724 synonym: "alpha,beta-hexylenaldehyde" RELATED [ChemIDplus]
725 synonym: "hexen-2-al" RELATED [ChEBI]
726 synonym: "3-propyl-acrolein" RELATED [ChEBI]
727 synonym: "hexylenic aldehyde" RELATED [ChemIDplus]
728 synonym: "beta-propylacrolein" RELATED [ChemIDplus]
729 synonym: "hexen-2-en-1-al" RELATED [NIST_Chemistry_WebBook]
730 synonym: "hex-2-enal" EXACT IUPAC_NAME [IUPAC]
731 synonym: "leaf aldehyde" RELATED [ChemIDplus]
732 synonym: "98.14300" RELATED MASS [ChEBI]
733 synonym: "98.073" RELATED MONOISOTOPIC_MASS [ChEBI]
734 synonym: "C6H10O" RELATED FORMULA [ChEBI]
735 synonym: "0" RELATED CHARGE [ChEBI]
736 synonym: "[H]C(=O)C([H])=C([H])CCC" RELATED SMILES [ChEBI]
737 synonym: "InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3" RELATED InChI [ChEBI]
738 synonym: "MBDOYVRWFFCFHM-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
739 xref: PMID:26475511 "Europe PMC"
740 xref: CAS:505-57-7 "NIST Chemistry WebBook"
741 xref: Reaxys:1740988 "Reaxys"
742 xref: PMID:20736172 "Europe PMC"
743 xref: CAS:505-57-7 "ChemIDplus"
744 xref: PMID:20936263 "Europe PMC"
745 xref: LIPID_MAPS_instance:LMFA06000002 "LIPID MAPS"
746 is_a: CHEBI:24578
747 is_a: CHEBI:51688
748 relationship: variable_of CHEBI:00000
750 [Term]
751 id: CHEBI:28857
752 name: (Z)-hex-3-en-1-ol
753 alt_id: CHEBI:6398
754 alt_id: CHEBI:20029
755 subset: 3_STAR
756 def: "A primary alcohol that consists of (3Z)-hex-3-ene substituted by a hydroxy group at position 1." []
757 synonym: "(3Z)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC]
758 synonym: "cis-3-Hexen-1-ol" RELATED [KEGG_COMPOUND]
759 synonym: "Blatteralkohol" RELATED [ChemIDplus]
760 synonym: "(3Z)-3-Hexen-1-ol" RELATED [KEGG_COMPOUND]
761 synonym: "(3Z)-hex-3-en-1-ol" RELATED [UniProt]
762 synonym: "Leaf alcohol" RELATED [KEGG_COMPOUND]
763 synonym: "3-Hexen-1-ol, (Z)-" RELATED [KEGG_COMPOUND]
764 synonym: "100.159" RELATED MASS [ChEBI]
765 synonym: "C6H12O" RELATED FORMULA [ChEBI]
766 synonym: "100.089" RELATED MONOISOTOPIC_MASS [ChEBI]
767 synonym: "0" RELATED CHARGE [ChEBI]
768 synonym: "C6H12O" RELATED FORMULA [KEGG_COMPOUND]
769 synonym: "InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-" RELATED InChI [ChEBI]
770 synonym: "UFLHIIWVXFIJGU-ARJAWSKDSA-N" RELATED InChIKey [ChEBI]
771 synonym: "CC/C=C\\CCO" RELATED SMILES [ChEBI]
772 xref: LIPID_MAPS_instance:LMFA05000059 "LIPID MAPS"
773 xref: PMID:23923622 "Europe PMC"
774 xref: PMID:23678819 "Europe PMC"
775 xref: PMID:24301200 "Europe PMC"
776 xref: PMID:23749439 "Europe PMC"
777 xref: Wikipedia:Cis-3-Hexen-1-ol
778 xref: KNApSAcK:C00000356
779 xref: HMDB:HMDB30003
780 xref: CAS:928-96-1 "ChemIDplus"
781 xref: Reaxys:1719712 "Reaxys"
782 xref: MetaCyc:CIS-3-HEXENOL
783 xref: CAS:928-96-1 "KEGG COMPOUND"
784 xref: KEGG:C08492
785 relationship: has_role CHEBI:24850
786 relationship: has_role CHEBI:76924
787 is_a: CHEBI:15734
788 relationship: variable_of CHEBI:00000
790 [Term]
791 id: CHEBI:87393
792 name: hexan-1-ol
793 alt_id: CHEBI:87439
794 alt_id: CHEBI:43057
795 subset: 3_STAR
796 def: "A primary alcohol that is hexane substituted by a hydroxy group at position 1." []
797 synonym: "Caproic alcohol" RELATED [ChemIDplus]
798 synonym: "hexanol" RELATED [ChEBI]
799 synonym: "n-Hexyl alcohol" RELATED [ChemIDplus]
800 synonym: "1-Hexyl alcohol" RELATED [ChemIDplus]
801 synonym: "1-Hydroxyhexane" RELATED [ChemIDplus]
802 synonym: "hexan-1-ol" EXACT IUPAC_NAME [IUPAC]
803 synonym: "102.104" RELATED MONOISOTOPIC_MASS [ChEBI]
804 synonym: "102.17480" RELATED MASS [ChEBI]
805 synonym: "C6H14O" RELATED FORMULA [ChEBI]
806 synonym: "0" RELATED CHARGE [ChEBI]
807 synonym: "InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3" RELATED InChI [ChEBI]
808 synonym: "CCCCCCO" RELATED SMILES [ChEBI]
809 synonym: "ZSIAUFGUXNUGDI-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
810 xref: CAS:111-27-3 "ChemIDplus"
811 xref: CAS:111-27-3 "NIST Chemistry WebBook"
812 xref: PMID:24634069 "Europe PMC"
813 xref: Reaxys:969167 "Reaxys"
814 xref: HMDB:HMDB12971
815 xref: Wikipedia:1-Hexanol
816 xref: PMID:24508043 "Europe PMC"
817 xref: PDBeChem:HE2
818 is_a: CHEBI:15734
819 relationship: has_role CHEBI:76924
820 relationship: variable_of CHEBI:00000
822 [Term]
823 id: CHEBI:50585
824 name: 2-methylbutyl acetate
825 subset: 3_STAR
826 def: "The acetate ester of 2-methylbutan-1-ol." []
827 synonym: "2-methyl-1-butyl acetate" RELATED [ChemIDplus]
828 synonym: "acetic acid 2-methylbutyl ester" RELATED [NIST_Chemistry_WebBook]
829 synonym: "2-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC]
830 synonym: "2-methyl-1-butanol acetate" RELATED [NIST_Chemistry_WebBook]
831 synonym: "2-methylbutanol acetate" RELATED [NIST_Chemistry_WebBook]
832 synonym: "130.099" RELATED MONOISOTOPIC_MASS [ChEBI]
833 synonym: "C7H14O2" RELATED FORMULA [ChEBI]
834 synonym: "0" RELATED CHARGE [ChEBI]
835 synonym: "130.18486" RELATED MASS [ChEBI]
836 synonym: "CCC(C)COC(C)=O" RELATED SMILES [ChEBI]
837 synonym: "XHIUFYZDQBSEMF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
838 synonym: "InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3" RELATED InChI [ChEBI]
839 xref: CAS:624-41-9 "NIST Chemistry WebBook"
840 xref: Beilstein:1720551 "Beilstein"
841 xref: CAS:624-41-9 "ChemIDplus"
842 relationship: has_functional_parent CHEBI:48945
843 is_a: CHEBI:47622
844 relationship: has_role CHEBI:25212
845 relationship: has_role CHEBI:75772
846 relationship: variable_of CHEBI:00000
848 [Term]
849 id: CHEBI:49017
850 name: 3-methylthiopropanal
851 subset: 3_STAR
852 synonym: "3-(Methylmercapto)propionaldehyde" RELATED [ChemIDplus]
853 synonym: "3-(methylsulfanyl)propanal" EXACT IUPAC_NAME [IUPAC]
854 synonym: "4-Thiapentanal" RELATED [ChemIDplus]
855 synonym: "3-(Methylthio)propionaldehyde" RELATED [ChemIDplus]
856 synonym: "beta-(Methylmercapto)propionaldehyde" RELATED [NIST_Chemistry_WebBook]
857 synonym: "beta-(Methylthio)propionaldehyde" RELATED [NIST_Chemistry_WebBook]
858 synonym: "methional" RELATED [ChemIDplus]
859 synonym: "3-(Methylthio)propanal" RELATED [ChemIDplus]
860 synonym: "104.030" RELATED MONOISOTOPIC_MASS [ChemIDplus]
861 synonym: "C4H8OS" RELATED FORMULA [ChemIDplus]
862 synonym: "104.17172" RELATED MASS [ChEBI]
863 synonym: "0" RELATED CHARGE [ChEBI]
864 synonym: "CSCCC=O" RELATED SMILES [ChEBI]
865 synonym: "CLUWOWRTHNNBBU-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
866 synonym: "InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3" RELATED InChI [ChEBI]
867 xref: CAS:3268-49-3 "ChemIDplus"
868 xref: Beilstein:1739289 "Beilstein"
869 relationship: has_role CHEBI:49023
870 relationship: has_functional_parent CHEBI:17153
871 is_a: CHEBI:22327
872 relationship: variable_of CHEBI:00000
874 [Term]
875 id: CHEBI:61724
876 name: hept-2-enal
877 subset: 3_STAR
878 def: "An enal consisting of hept-2-ene having an oxo group at the 1-position." []
879 synonym: "butylacrolein" RELATED [ChemIDplus]
880 synonym: "2-heptenal" RELATED [ChemIDplus]
881 synonym: "hept-2-enal" EXACT IUPAC_NAME [IUPAC]
882 synonym: "3-butylacrolein" RELATED [ChemIDplus]
883 synonym: "C7H12O" RELATED FORMULA [ChEBI]
884 synonym: "112.16960" RELATED MASS [ChEBI]
885 synonym: "112.089" RELATED MONOISOTOPIC_MASS [ChEBI]
886 synonym: "0" RELATED CHARGE [ChEBI]
887 synonym: "InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3" RELATED InChI [ChEBI]
888 synonym: "NDFKTBCGKNOHPJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
889 synonym: "[H]C(=O)C([H])=C([H])CCCC" RELATED SMILES [ChEBI]
890 xref: Reaxys:1745160 "Reaxys"
891 xref: LIPID_MAPS_instance:LMFA06000019 "LIPID MAPS"
892 xref: CAS:2463-63-0 "ChemIDplus"
893 xref: CAS:2463-63-0 "NIST Chemistry WebBook"
894 xref: PMID:20736172 "Europe PMC"
895 xref: PMID:18875127 "Europe PMC"
896 is_a: CHEBI:61870
897 is_a: CHEBI:51688
898 relationship: variable_of CHEBI:00000
901 [Term]
902 id: CHEBI:17169
903 name: benzaldehyde
904 alt_id: CHEBI:3019
905 alt_id: CHEBI:13875
906 alt_id: CHEBI:22697
907 subset: 3_STAR
908 def: "An arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes." []
909 synonym: "Benzenecarboxaldehyde" RELATED [ChemIDplus]
910 synonym: "Benzoic acid aldehyde" RELATED [HMDB]
911 synonym: "benzaldehyde" EXACT IUPAC_NAME [IUPAC]
912 synonym: "Phenylmethanal" RELATED [ChemIDplus]
913 synonym: "Phenylformaldehyde" RELATED [HMDB]
914 synonym: "Benzenemethylal" RELATED [ChemIDplus]
915 synonym: "Benzylaldehyde" RELATED [NIST_Chemistry_WebBook]
916 synonym: "benzaldehyde" EXACT [UniProt]
917 synonym: "Benzoic aldehyde" RELATED [ChemIDplus]
918 synonym: "Benzene carbaldehyde" RELATED [ChemIDplus]
919 synonym: "Synthetic oil of bitter almond" RELATED [ChemIDplus]
920 synonym: "Benzenecarbonal" RELATED [ChemIDplus]
921 synonym: "Benzanoaldehyde" RELATED [HMDB]
922 synonym: "Ethereal oil of bitter almonds" RELATED [HMDB]
923 synonym: "Benzene carboxaldehyde" RELATED [ChemIDplus]
924 synonym: "Artificial almond oil" RELATED [ChemIDplus]
925 synonym: "Benzoic aldehyde" RELATED [KEGG_COMPOUND]
926 synonym: "Benzaldehyde" EXACT [KEGG_COMPOUND]
927 synonym: "C7H6O" RELATED FORMULA [ChEBI]
928 synonym: "106.12190" RELATED MASS [ChEBI]
929 synonym: "106.042" RELATED MONOISOTOPIC_MASS [ChEBI]
930 synonym: "0" RELATED CHARGE [ChEBI]
931 synonym: "O=Cc1ccccc1" RELATED SMILES [ChEBI]
932 synonym: "HUMNYLRZRPPJDN-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
933 synonym: "InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" RELATED InChI [ChEBI]
934 xref: Reaxys:471223 "Reaxys"
935 xref: MetaCyc:BENZALDEHYDE
936 xref: PMID:12692643 "Europe PMC"
937 xref: PMID:21035797 "Europe PMC"
938 xref: KEGG:D02314
939 xref: PMID:15087594 "Europe PMC"
940 xref: PMID:12738275 "Europe PMC"
941 xref: PMID:20878540 "Europe PMC"
942 xref: PMID:23263855 "Europe PMC"
943 xref: Wikipedia:Benzaldehyde
944 xref: PMID:21828928 "Europe PMC"
945 xref: PDBeChem:HBX
946 xref: PMID:15658857 "Europe PMC"
947 xref: PMID:16557466 "Europe PMC"
948 xref: CAS:100-52-7 "ChemIDplus"
949 xref: CAS:100-52-7 "NIST Chemistry WebBook"
950 xref: HMDB:HMDB06115
951 xref: PMID:16248550 "Europe PMC"
952 xref: PMID:16508147 "Europe PMC"
953 xref: PMID:18348134 "Europe PMC"
954 xref: PMID:12746108 "Europe PMC"
955 xref: PMID:21538605 "Europe PMC"
956 xref: KEGG:C00193
957 xref: PMID:20733068 "Europe PMC"
958 xref: PMID:11943806 "Europe PMC"
959 xref: PMID:21773601 "Europe PMC"
960 xref: PMID:1388821 "Europe PMC"
961 xref: KEGG:C00261
962 xref: CAS:100-52-7 "KEGG COMPOUND"
963 xref: UM-BBD_compID:c0279 "ChEBI"
964 relationship: has_role CHEBI:35617
965 relationship: has_role CHEBI:48318
966 relationship: has_role CHEBI:62873
967 relationship: has_role CHEBI:76924
968 relationship: has_role CHEBI:77118
969 relationship: has_role CHEBI:65001
970 is_a: CHEBI:22698
971 relationship: variable_of CHEBI:00000
973 [Term]
974 id: CHEBI:16310
975 name: sulcatone
976 alt_id: CHEBI:9324
977 alt_id: CHEBI:15134
978 alt_id: CHEBI:26818
979 subset: 3_STAR
980 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." []
981 synonym: "6-methylhept-5-en-2-one" EXACT IUPAC_NAME [IUPAC]
982 synonym: "6-Methyl-5-hepten-2-one" RELATED [KEGG_COMPOUND]
983 synonym: "Sulcatone" EXACT [KEGG_COMPOUND]
984 synonym: "6-Methylhept-5-en-2-one" RELATED [KEGG_COMPOUND]
985 synonym: "6-methyl-5-hepten-2-one" RELATED [ChEBI]
986 synonym: "6-methylhept-5-en-2-one" RELATED [ChEBI]
987 synonym: "126.104" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
988 synonym: "126.196" RELATED MASS [ChEBI]
989 synonym: "C8H14O" RELATED FORMULA [ChEBI]
990 synonym: "0" RELATED CHARGE [ChEBI]
991 synonym: "C8H14O" RELATED FORMULA [KEGG_COMPOUND]
992 synonym: "InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3" RELATED InChI [ChEBI]
993 synonym: "UHEPJGULSIKKTP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
994 synonym: "CC(=CCCC(=O)C)C" RELATED SMILES [ChEBI]
995 xref: HMDB:HMDB35915
996 xref: PMID:23590828 "Europe PMC"
997 xref: CAS:110-93-0 "NIST Chemistry WebBook"
998 xref: Reaxys:1741705 "Reaxys"
999 xref: CAS:110-93-0 "ChemIDplus"
1000 xref: PMID:24627092 "Europe PMC"
1001 xref: KNApSAcK:C00011400
1002 xref: CAS:110-93-0 "KEGG COMPOUND"
1003 xref: KEGG:C07287
1004 is_a: CHEBI:51867
1005 relationship: has_role CHEBI:72575
1006 relationship: has_role CHEBI:27311
1007 relationship: has_role CHEBI:76924
1008 is_a: CHEBI:24523
1009 relationship: variable_of CHEBI:00000
1011 [Term]
1012 id: CHEBI:17935
1013 name: octanal
1014 alt_id: CHEBI:25641
1015 alt_id: CHEBI:11268
1016 alt_id: CHEBI:659
1017 subset: 3_STAR
1018 def: "A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid)." []
1019 synonym: "n-caprylaldehyde" RELATED [NIST_Chemistry_WebBook]
1020 synonym: "octanoic aldehyde" RELATED [NIST_Chemistry_WebBook]
1021 synonym: "octanaldehyde" RELATED [NIST_Chemistry_WebBook]
1022 synonym: "Oktanal" RELATED [ChEBI]
1023 synonym: "n-octaldehyde" RELATED [ChemIDplus]
1024 synonym: "n-octylal" RELATED [ChemIDplus]
1025 synonym: "aldehyde C-8" RELATED [ChemIDplus]
1026 synonym: "Caprylaldehyd" RELATED [ChEBI]
1027 synonym: "Kaprylaldehyd" RELATED [ChEBI]
1028 synonym: "Octylaldehyd" RELATED [ChEBI]
1029 synonym: "octanal" EXACT IUPAC_NAME [IUPAC]
1030 synonym: "caprylic aldehyde" RELATED [ChemIDplus]
1031 synonym: "n-octanal" RELATED [ChemIDplus]
1032 synonym: "octylaldehyde" RELATED [NIST_Chemistry_WebBook]
1033 synonym: "C-8 aldehyde" RELATED [NIST_Chemistry_WebBook]
1034 synonym: "n-octyl aldehyde" RELATED [NIST_Chemistry_WebBook]
1035 synonym: "caprylaldehyde" RELATED [LIPID_MAPS]
1036 synonym: "Oktylaldehyd" RELATED [ChEBI]
1037 synonym: "octanal" EXACT [UniProt]
1038 synonym: "octan-1-al" RELATED [ChEBI]
1039 synonym: "1-Caprylaldehyde" RELATED [KEGG_COMPOUND]
1040 synonym: "1-Octylaldehyde" RELATED [KEGG_COMPOUND]
1041 synonym: "1-Octanal" RELATED [KEGG_COMPOUND]
1042 synonym: "1-Octaldehyde" RELATED [KEGG_COMPOUND]
1043 synonym: "128.120" RELATED MONOISOTOPIC_MASS [ChEBI]
1044 synonym: "128.120" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1045 synonym: "C8H16O" RELATED FORMULA [ChEBI]
1046 synonym: "128.21200" RELATED MASS [ChEBI]
1047 synonym: "0" RELATED CHARGE [ChEBI]
1048 synonym: "CCCCCCCC=O" RELATED SMILES [ChEBI]
1049 synonym: "NUJGJRNETVAIRJ-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1050 synonym: "InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" RELATED InChI [ChEBI]
1051 xref: PDBeChem:OYA
1052 xref: CAS:124-13-0 "NIST Chemistry WebBook"
1053 xref: Patent:US2012164085
1054 xref: Beilstein:1744086 "ChemIDplus"
1055 xref: Wikipedia:Octanal
1056 xref: LIPID_MAPS_instance:LMFA06000028 "LIPID MAPS"
1057 xref: KNApSAcK:C00030880
1058 xref: Gmelin:101464 "Gmelin"
1059 xref: MetaCyc:CPD-371
1060 xref: PMID:24295708 "Europe PMC"
1061 xref: Reaxys:1744086 "Reaxys"
1062 xref: HMDB:HMDB01140
1063 xref: PMID:24130214 "Europe PMC"
1064 xref: PMID:24001856 "Europe PMC"
1065 xref: UM-BBD_compID:c0046 "UM-BBD"
1066 xref: CAS:124-13-0 "ChemIDplus"
1067 xref: KEGG:C01545
1068 xref: CAS:124-13-0 "KEGG COMPOUND"
1069 relationship: has_role CHEBI:76924
1070 is_a: CHEBI:133249
1071 relationship: variable_of CHEBI:00000
1073 [Term]
1074 id: CHEBI:133683
1075 name: 2-isobutylthiazole
1076 subset: 3_STAR
1077 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." []
1078 synonym: "FEMA No. 3134" RELATED [ChemIDplus]
1079 synonym: "FEMA 3134" RELATED [ChEBI]
1080 synonym: "2-isobutyl-1,3-thiazole" EXACT IUPAC_NAME [IUPAC]
1081 synonym: "2-(2-methylpropyl)-1,3-thiazole" RELATED [NIST_Chemistry_WebBook]
1082 synonym: "2-(2-methylpropyl)thiazole" RELATED [ChemIDplus]
1083 synonym: "141.235" RELATED MASS [ChEBI]
1084 synonym: "C7H11NS" RELATED FORMULA [ChEBI]
1085 synonym: "141.061" RELATED MONOISOTOPIC_MASS [ChEBI]
1086 synonym: "0" RELATED CHARGE [ChEBI]
1087 synonym: "InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3" RELATED InChI [ChEBI]
1088 synonym: "N1=C(SC=C1)CC(C)C" RELATED SMILES [ChEBI]
1089 synonym: "CMPVUVUNJQERIT-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1090 xref: PMID:22998013 "Europe PMC"
1091 xref: PMID:12358442 "Europe PMC"
1092 xref: PMID:3245266 "Europe PMC"
1093 xref: CAS:18640-74-9 "ChemIDplus"
1094 xref: CAS:18640-74-9 "NIST Chemistry WebBook"
1095 xref: Reaxys:507823 "Reaxys"
1096 xref: PMID:20492278 "Europe PMC"
1097 xref: PMID:18459793 "Europe PMC"
1098 xref: PMID:21536621 "Europe PMC"
1099 xref: YMDB:YMDB01585
1100 xref: PMID:12537448 "Europe PMC"
1101 xref: PMID:21436234 "Europe PMC"
1102 xref: HMDB:HMDB31862
1103 is_a: CHEBI:38418
1104 relationship: has_role CHEBI:35617
1105 relationship: has_role CHEBI:26013
1106 relationship: has_role CHEBI:77523
1107 relationship: variable_of CHEBI:00000
1109 [Term]
1110 id: CHEBI:16424
1111 name: phenylacetaldehyde
1112 alt_id: CHEBI:14778
1113 alt_id: CHEBI:43163
1114 alt_id: CHEBI:8084
1115 alt_id: CHEBI:25972
1116 subset: 3_STAR
1117 def: "An aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds." []
1118 synonym: "2-Phenylethanal" RELATED [ChemIDplus]
1119 synonym: "Hyacinthin" RELATED [ChemIDplus]
1120 synonym: "2-phenylacetaldehyde" RELATED [NIST_Chemistry_WebBook]
1121 synonym: "Benzacetaldehyde" RELATED [NIST_Chemistry_WebBook]
1122 synonym: "phenylacetaldehyde" EXACT IUPAC_NAME [IUPAC]
1123 synonym: "Benzeneacetaldehyde" RELATED [HMDB]
1124 synonym: "alpha-tolualdehyde" RELATED [HMDB]
1125 synonym: "Phenylacetic aldehyde" RELATED [HMDB]
1126 synonym: "alpha-phenylacetaldehyde" RELATED [HMDB]
1127 synonym: "Phenacetaldehyde" RELATED [HMDB]
1128 synonym: "1-Oxo-2-phenylethane" RELATED [ChemIDplus]
1129 synonym: "alpha-toluic aldehyde" RELATED [HMDB]
1130 synonym: "phenylacetaldehyde" EXACT [UniProt]
1131 synonym: "PHENYLACETALDEHYDE" EXACT [PDBeChem]
1132 synonym: "alpha-Tolualdehyde" RELATED [KEGG_COMPOUND]
1133 synonym: "Phenylacetaldehyde" EXACT [KEGG_COMPOUND]
1134 synonym: "alpha-tolualdehyde" RELATED [ChEBI]
1135 synonym: "120.14850" RELATED MASS [ChEBI]
1136 synonym: "C8H8O" RELATED FORMULA [ChEBI]
1137 synonym: "120.058" RELATED MONOISOTOPIC_MASS [ChEBI]
1138 synonym: "0" RELATED CHARGE [ChEBI]
1139 synonym: "DTUQWGWMVIHBKE-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1140 synonym: "[H]C(=O)Cc1ccccc1" RELATED SMILES [ChEBI]
1141 synonym: "InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" RELATED InChI [ChEBI]
1142 xref: PMID:21495722 "Europe PMC"
1143 xref: DrugBank:DB02178
1144 xref: MetaCyc:PHENYLACETALDEHYDE
1145 xref: CAS:122-78-1 "NIST Chemistry WebBook"
1146 xref: Reaxys:385791 "Reaxys"
1147 xref: PMID:14698165 "Europe PMC"
1148 xref: HMDB:HMDB06236
1149 xref: Wikipedia:Phenylacetaldehyde
1150 xref: PMID:16557466 "Europe PMC"
1151 xref: PMID:21627324 "Europe PMC"
1152 xref: KNApSAcK:C00007535
1153 xref: CAS:122-78-1 "ChemIDplus"
1154 xref: Beilstein:385791 "Beilstein"
1155 xref: PMID:18954073 "Europe PMC"
1156 xref: PDBeChem:HY1
1157 xref: CAS:122-78-1 "KEGG COMPOUND"
1158 xref: KEGG:C00601
1159 xref: UM-BBD_compID:c0210 "ChEBI"
1160 is_a: CHEBI:73359
1161 relationship: has_role CHEBI:77746
1162 relationship: has_role CHEBI:75772
1163 relationship: has_role CHEBI:76971
1164 relationship: has_role CHEBI:75771
1165 is_a: CHEBI:25973
1166 relationship: variable_of CHEBI:00000
1168 [Term]
1169 id: CHEBI:16008
1170 name: salicylaldehyde
1171 alt_id: CHEBI:15060
1172 alt_id: CHEBI:9005
1173 alt_id: CHEBI:26593
1174 alt_id: CHEBI:49777
1175 subset: 3_STAR
1176 def: "A hydroxybenzaldehyde carrying a hydroxy substituent at position 2." []
1177 synonym: "salicylaldehyde" EXACT [UniProt]
1178 synonym: "Salizylaldehyd" RELATED [ChEBI]
1179 synonym: "Salicylaldehyd" RELATED [ChEBI]
1180 synonym: "salicylal" RELATED [NIST_Chemistry_WebBook]
1181 synonym: "2-Hydroxybenzaldehyde" RELATED [KEGG_COMPOUND]
1182 synonym: "o-formylphenol" RELATED [NIST_Chemistry_WebBook]
1183 synonym: "2-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC]
1184 synonym: "Salicylaldehyde" EXACT [KEGG_COMPOUND]
1185 synonym: "o-Hydroxybenzaldehyde" RELATED [KEGG_COMPOUND]
1186 synonym: "122.12134" RELATED MASS [ChEBI]
1187 synonym: "122.037" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1188 synonym: "0" RELATED CHARGE [ChEBI]
1189 synonym: "C7H6O2" RELATED FORMULA [KEGG_COMPOUND]
1190 synonym: "InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" RELATED InChI [ChEBI]
1191 synonym: "[H]C(=O)c1ccccc1O" RELATED SMILES [ChEBI]
1192 synonym: "SMQUZDBALVYZAC-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1193 xref: HMDB:HMDB34170
1194 xref: Reaxys:471388 "Reaxys"
1195 xref: PMID:23379671 "Europe PMC"
1196 xref: MetaCyc:SALICYLALDEHYDE
1197 xref: PMID:23715243 "Europe PMC"
1198 xref: Gmelin:3273 "Gmelin"
1199 xref: PMID:18247142 "Europe PMC"
1200 xref: CAS:90-02-8 "ChemIDplus"
1201 xref: Beilstein:471388 "Beilstein"
1202 xref: Wikipedia:Salicylaldehyde
1203 xref: KEGG:C06202
1204 xref: CAS:90-02-8 "KEGG COMPOUND"
1205 xref: CAS:90-02-8 "NIST Chemistry WebBook"
1206 xref: UM-BBD_compID:c0337 "UM-BBD"
1207 xref: PDBeChem:NK
1208 is_a: CHEBI:24673
1209 relationship: has_role CHEBI:25491
1210 relationship: has_role CHEBI:76924
1211 relationship: variable_of CHEBI:00000
1214 [Term]
1215 id: CHEBI:28591
1216 name: guaiacol
1217 alt_id: CHEBI:24434
1218 alt_id: CHEBI:5549
1219 subset: 3_STAR
1220 def: "A monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position." []
1221 synonym: "2-methoxyphenol" EXACT IUPAC_NAME [IUPAC]
1222 synonym: "2-Hydroxyanisole" RELATED [ChemIDplus]
1223 synonym: "Guaiacol" EXACT [KEGG_COMPOUND]
1224 synonym: "1-Hydroxy-2-methoxybenzene" RELATED [ChemIDplus]
1225 synonym: "2-methoxyphenol" RELATED [UniProt]
1226 synonym: "o-Methoxyphenol" RELATED [KEGG_COMPOUND]
1227 synonym: "Guaiacol" EXACT [KEGG_COMPOUND]
1228 synonym: "Catechol monomethyl ether" RELATED [KEGG_COMPOUND]
1229 synonym: "124.13722" RELATED MASS [ChEBI]
1230 synonym: "124.052" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1231 synonym: "0" RELATED CHARGE [ChEBI]
1232 synonym: "C7H8O2" RELATED FORMULA [KEGG_COMPOUND]
1233 synonym: "COc1ccccc1O" RELATED SMILES [ChEBI]
1234 synonym: "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" RELATED InChI [ChEBI]
1235 synonym: "LHGVFZTZFXWLCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1236 xref: KEGG:D00117
1237 xref: MetaCyc:CPD-400
1238 xref: KNApSAcK:C00029459
1239 xref: PDBeChem:JZ3
1240 xref: Patent:RU94026717
1241 xref: LINCS:LSM-6001
1242 xref: KEGG:C15572
1243 xref: Wikipedia:Guaiacol
1244 xref: Reaxys:508112 "Reaxys"
1245 xref: PMID:22103597 "Europe PMC"
1246 xref: HMDB:HMDB01398
1247 xref: CAS:90-05-1 "ChemIDplus"
1248 xref: KNApSAcK:C00002654
1249 xref: PMID:24295708 "Europe PMC"
1250 xref: PMID:23587706 "Europe PMC"
1251 xref: KEGG:C01502
1252 xref: CAS:90-05-1 "KEGG COMPOUND"
1253 relationship: has_role CHEBI:77035
1254 relationship: has_functional_parent CHEBI:18135
1255 relationship: has_role CHEBI:48219
1256 is_a: CHEBI:25235
1257 relationship: has_role CHEBI:76924
1258 relationship: has_role CHEBI:77484
1259 is_a: CHEBI:134251
1260 is_a: CHEBI:33853
1261 relationship: variable_of CHEBI:00000
1263 [Term]
1264 id: CHEBI:49000
1265 name: 2-phenylethanol
1266 alt_id: CHEBI:8096
1267 alt_id: CHEBI:44780
1268 subset: 3_STAR
1269 def: "A primary alcohol that is ethanol substituted by a phenyl group at position 2." []
1270 synonym: "2-Phenylethanol" EXACT [KEGG_COMPOUND]
1271 synonym: "beta-Phenylethanol" RELATED [NIST_Chemistry_WebBook]
1272 synonym: "beta-PEA" RELATED [NIST_Chemistry_WebBook]
1273 synonym: "2-phenylethanol" EXACT IUPAC_NAME [IUPAC]
1274 synonym: "Benzylmethanol" RELATED [ChemIDplus]
1275 synonym: "2-PEA" RELATED [ChEBI]
1276 synonym: "Benzeneethanol" RELATED [ChemIDplus]
1277 synonym: "beta-Phenylethyl alcohol" RELATED [NIST_Chemistry_WebBook]
1278 synonym: "Phenylethyl alcohol" RELATED [KEGG_COMPOUND]
1279 synonym: "beta-Phenethyl alcohol" RELATED [NIST_Chemistry_WebBook]
1280 synonym: "Phenethyl alcohol" RELATED [KEGG_COMPOUND]
1281 synonym: "2-Hydroxyethylbenzene" RELATED [ChemIDplus]
1282 synonym: "2-PHENYL-ETHANOL" RELATED [PDBeChem]
1283 synonym: "122.073" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1284 synonym: "122.16440" RELATED MASS [ChEBI]
1285 synonym: "C8H10O" RELATED FORMULA [KEGG_COMPOUND]
1286 synonym: "0" RELATED CHARGE [ChEBI]
1287 synonym: "InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" RELATED InChI [ChEBI]
1288 synonym: "OCCc1ccccc1" RELATED SMILES [ChEBI]
1289 synonym: "WRMNZCZEMHIOCP-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1290 xref: KNApSAcK:C00002663
1291 xref: Gmelin:240469 "Gmelin"
1292 xref: PMID:24423498 "Europe PMC"
1293 xref: KEGG:D00192
1294 xref: DrugBank:DB02192
1295 xref: Reaxys:1905732 "Reaxys"
1296 xref: PMID:23836015 "Europe PMC"
1297 xref: PMID:22690913 "Europe PMC"
1298 xref: Wikipedia:Phenethyl_alcohol
1299 xref: PMID:19517523 "Europe PMC"
1300 xref: MetaCyc:CPD-7035
1301 xref: HMDB:HMDB33944
1302 xref: PMID:23385159 "Europe PMC"
1303 xref: CAS:60-12-8 "KEGG COMPOUND"
1304 xref: KEGG:C05853
1305 xref: CAS:60-12-8 "ChemIDplus"
1306 xref: CAS:60-12-8 "NIST Chemistry WebBook"
1307 xref: Beilstein:1905732 "Beilstein"
1308 xref: PDBeChem:PEL
1309 is_a: CHEBI:15734
1310 is_a: CHEBI:22712
1311 relationship: has_role CHEBI:48318
1312 relationship: has_role CHEBI:75772
1313 relationship: has_role CHEBI:76924
1314 relationship: has_role CHEBI:76956
1315 relationship: has_role CHEBI:35219
1316 relationship: variable_of CHEBI:00000
1318 [Term]
1319 id: CHEBI:25979
1320 name: phenylacetonitrile
1321 subset: 3_STAR
1322 def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group." []
1323 synonym: "2-phenylacetonitrile" RELATED [UM-BBD]
1324 synonym: "Benzyl cyanide" RELATED [KEGG_COMPOUND]
1325 synonym: "phenylacetonitrile" EXACT [UniProt]
1326 synonym: "(cyanomethyl)benzene" RELATED [NIST_Chemistry_WebBook]
1327 synonym: "benzeneacetonitrile" RELATED [NIST_Chemistry_WebBook]
1328 synonym: "alpha-cyanotoluene" RELATED [NIST_Chemistry_WebBook]
1329 synonym: "phenylacetonitrile" EXACT IUPAC_NAME [IUPAC]
1330 synonym: "benzyl nitrile" RELATED [NIST_Chemistry_WebBook]
1331 synonym: "alpha-tolunitrile" RELATED [NIST_Chemistry_WebBook]
1332 synonym: "benzyl cyanide" RELATED [ChemIDplus]
1333 synonym: "117.14792" RELATED MASS [ChEBI]
1334 synonym: "C8H7N" RELATED FORMULA [ChEBI]
1335 synonym: "117.058" RELATED MONOISOTOPIC_MASS [ChEBI]
1336 synonym: "0" RELATED CHARGE [ChEBI]
1337 synonym: "N#CCc1ccccc1" RELATED SMILES [ChEBI]
1338 synonym: "InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" RELATED InChI [ChEBI]
1339 synonym: "SUSQOBVLVYHIEX-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1340 xref: PMID:21377400 "Europe PMC"
1341 xref: PMID:21452001 "Europe PMC"
1342 xref: Gmelin:68893 "Gmelin"
1343 xref: KEGG:C16074
1344 xref: DrugBank:DB04817
1345 xref: CAS:140-29-4 "ChemIDplus"
1346 xref: KNApSAcK:C00007674
1347 xref: CAS:140-29-4 "KEGG COMPOUND"
1348 xref: UM-BBD_compID:c0647 "UM-BBD"
1349 xref: PMID:20882316 "Europe PMC"
1350 xref: PMID:19215138 "Europe PMC"
1351 xref: PMID:12770022 "Europe PMC"
1352 xref: PMID:20490899 "Europe PMC"
1353 xref: PMID:20411403 "Europe PMC"
1354 xref: Beilstein:385941 "Beilstein"
1355 xref: Reaxys:385941 "Reaxys"
1356 xref: CAS:140-29-4 "NIST Chemistry WebBook"
1357 relationship: has_functional_parent CHEBI:38472
1358 is_a: CHEBI:18379
1359 relationship: has_role CHEBI:26013
1360 is_a: CHEBI:22712
1361 relationship: has_role CHEBI:75767
1362 relationship: variable_of CHEBI:00000
1364 [Term]
1365 id: CHEBI:90056
1366 name: 4-Decenal
1367 subset: 2_STAR
1368 synonym: "(4Z)-dec-4-enal" EXACT IUPAC_NAME [HMDB]
1369 synonym: "0" RELATED CHARGE [HMDB]
1370 synonym: "154.136" RELATED MONOISOTOPIC_MASS [HMDB]
1371 synonym: "154.250" RELATED MASS [HMDB]
1372 synonym: "C10H18O" RELATED FORMULA [HMDB]
1373 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]
1374 synonym: "CCCCC/C=C\\CCC=O" RELATED SMILES [ChEBI]
1375 synonym: "CWRKZMLUDFBPAO-SREVYHEPSA-N" RELATED InChIKey [ChEBI]
1376 xref: CAS:30390-50-2 "KEGG COMPOUND"
1377 xref: HMDB:HMDB41014
1378 xref: PMID:22626821 "Europe PMC"
1379 is_a: CHEBI:61870
1380 relationship: variable_of CHEBI:00000
1382 [Term]
1383 id: CHEBI:31832
1384 name: methyl salicylate
1385 subset: 3_STAR
1386 def: "A benzoate ester that is the methyl ester of salicylic acid." []
1387 synonym: "2-Carbomethoxyphenol" RELATED [ChemIDplus]
1388 synonym: "2-Hydroxybenzoic acid methyl ester" RELATED [ChemIDplus]
1389 synonym: "Natural wintergreen oil" RELATED [ChemIDplus]
1390 synonym: "methyl salicylate" EXACT [UniProt]
1391 synonym: "Sweet birch oil" RELATED [ChemIDplus]
1392 synonym: "Methyl 2-hydroxybenzoate" RELATED [KEGG_COMPOUND]
1393 synonym: "Methyl o-hydroxybenzoate" RELATED [ChemIDplus]
1394 synonym: "Gaultheria oil" RELATED [ChemIDplus]
1395 synonym: "Spicewood Oil" RELATED [ChemIDplus]
1396 synonym: "Oil of wintergreen" RELATED [ChemIDplus]
1397 synonym: "2-(Methoxycarbonyl)phenol" RELATED [ChemIDplus]
1398 synonym: "Betula oil" RELATED [ChemIDplus]
1399 synonym: "Teaberry oil" RELATED [ChemIDplus]
1400 synonym: "C8H8O3" RELATED FORMULA [ChEBI]
1401 synonym: "152.047" RELATED MONOISOTOPIC_MASS [ChEBI]
1402 synonym: "152.14730" RELATED MASS [ChEBI]
1403 synonym: "0" RELATED CHARGE [ChEBI]
1404 synonym: "InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3" RELATED InChI [ChEBI]
1405 synonym: "COC(=O)c1ccccc1O" RELATED SMILES [ChEBI]
1406 synonym: "OSWPMRLSEDHDFF-UHFFFAOYSA-N" RELATED InChIKey [ChEBI]
1407 xref: CAS:119-36-8 "NIST Chemistry WebBook"
1408 xref: Reaxys:971516 "Reaxys"
1409 xref: PMID:21936953 "Europe PMC"
1410 xref: PMID:21790190 "Europe PMC"
1411 xref: PMID:21609308 "Europe PMC"
1412 xref: KEGG:C12305
1413 xref: CAS:119-36-8 "KEGG COMPOUND"
1414 xref: CAS:119-36-8 "ChemIDplus"
1415 xref: PMID:21327960 "Europe PMC"
1416 xref: PMID:21249432 "Europe PMC"
1417 xref: KEGG:D01087
1418 xref: Wikipedia:Methyl_salicylate
1419 xref: PMID:21404848 "Europe PMC"
1420 xref: PMID:21287406 "Europe PMC"
1421 xref: KNApSAcK:C00030767
1422 is_a: CHEBI:36054
1423 relationship: has_functional_parent CHEBI:16914
1424 relationship: has_role CHEBI:35617
1425 relationship: has_role CHEBI:25212
1426 relationship: has_role CHEBI:24850
1427 is_a: CHEBI:26596
1428 relationship: variable_of CHEBI:00000
1430 [Term]
1431 id: CHEBI:67251
1432 name: beta-damascenone
1433 subset: 3_STAR
1434 def: "A cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group." []
1435 synonym: "(E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one" RELATED [NIST_Chemistry_WebBook]
1436 synonym: "(E)-beta-damascenone" RELATED [NIST_Chemistry_WebBook]
1437 synonym: "(2E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one" RELATED [NIST_Chemistry_WebBook]
1438 synonym: "(E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one" RELATED [ChemIDplus]
1439 synonym: "damascenone" RELATED [NIST_Chemistry_WebBook]
1440 synonym: "trans-beta-damascenone" RELATED [NIST_Chemistry_WebBook]
1441 synonym: "(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one" EXACT IUPAC_NAME [IUPAC]
1442 synonym: "trans-damascenone" RELATED [NIST_Chemistry_WebBook]
1443 synonym: "beta-(E)-damascenone" RELATED [NIST_Chemistry_WebBook]
1444 synonym: "C13H18O" RELATED FORMULA [ChEBI]
1445 synonym: "190.28140" RELATED MASS [ChEBI]
1446 synonym: "0" RELATED CHARGE [ChEBI]
1447 synonym: "190.136" RELATED MONOISOTOPIC_MASS [ChEBI]
1448 synonym: "C\\C=C\\C(=O)C1=C(C)C=CCC1(C)C" RELATED SMILES [ChEBI]
1449 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]
1450 synonym: "POIARNZEYGURDG-FNORWQNLSA-N" RELATED InChIKey [ChEBI]
1451 xref: PMID:22324474 "Europe PMC"
1452 xref: PMID:21254776 "Europe PMC"
1453 xref: CAS:23726-93-4 "ChemIDplus"
1454 xref: Wikipedia:Damascenone
1455 xref: PMID:22474978 "Europe PMC"
1456 xref: PMID:21417409 "Europe PMC"
1457 xref: PMID:22663147 "Europe PMC"
1458 xref: PMID:22890807 "Europe PMC"
1459 xref: PMID:22489542 "Europe PMC"
1460 xref: Reaxys:2046080 "Reaxys"
1461 xref: PMID:21866982 "Europe PMC"
1462 xref: PMID:21831389 "Europe PMC"
1463 xref: CAS:23726-93-4 "NIST Chemistry WebBook"
1464 is_a: CHEBI:51689
1465 is_a: CHEBI:49247
1466 is_a: CHEBI:23446
1467 relationship: has_role CHEBI:48318
1468 relationship: has_role CHEBI:27311
1469 relationship: has_role CHEBI:76924
1470 relationship: variable_of CHEBI:00000
1472 [Term]
1473 id: CHEBI:67206
1474 name: geranyl acetone
1475 subset: 3_STAR
1476 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." []
1477 synonym: "(E)-6,10-Dimethylundeca-5,9-dien-2-one" RELATED [NIST_Chemistry_WebBook]
1478 synonym: "(E)-6,10-dimethyl-5,9-undecadien-2-one" RELATED [NIST_Chemistry_WebBook]
1479 synonym: "(5E)-6,10-dimethylundeca-5,9-dien-2-one" EXACT IUPAC_NAME [IUPAC]
1480 synonym: "trans-Geranylacetone" RELATED [NIST_Chemistry_WebBook]
1481 synonym: "geranylacetone" RELATED [ChEBI]
1482 synonym: "194.31320" RELATED MASS [ChEBI]
1483 synonym: "C13H22O" RELATED FORMULA [ChEBI]
1484 synonym: "0" RELATED CHARGE [ChEBI]
1485 synonym: "194.167" RELATED MONOISOTOPIC_MASS [ChEBI]
1486 synonym: "CC(=O)CC\\C=C(/C)CCC=C(C)C" RELATED SMILES [ChEBI]
1487 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]
1488 synonym: "HNZUNIKWNYHEJJ-FMIVXFBMSA-N" RELATED InChIKey [ChEBI]
1489 xref: PMID:20603878 "Europe PMC"
1490 xref: PMID:11166310 "Europe PMC"
1491 xref: CAS:3796-70-1 "ChemIDplus"
1492 xref: PMID:22741541 "Europe PMC"
1493 xref: PMID:21240765 "Europe PMC"
1494 xref: PMID:20569134 "Europe PMC"
1495 xref: PMID:19919095 "Europe PMC"
1496 xref: PMID:19500173 "Europe PMC"
1497 xref: AGR:IND44391750 "Europe PMC"
1498 xref: AGR:IND44119406 "Europe PMC"
1499 xref: PMID:20127888 "Europe PMC"
1500 xref: Reaxys:1722277 "Reaxys"
1501 xref: HMDB:HMDB31846
1502 xref: PMID:20491081 "Europe PMC"
1503 xref: PMID:20564458 "Europe PMC"
1504 xref: PMID:20680414 "Europe PMC"
1505 xref: CAS:3796-70-1 "NIST Chemistry WebBook"
1506 relationship: has_part CHEBI:24224
1507 is_a: CHEBI:25408
1508 relationship: has_role CHEBI:35617
1509 relationship: has_role CHEBI:48318
1510 relationship: has_role CHEBI:27311
1511 relationship: has_role CHEBI:76924
1512 relationship: variable_of CHEBI:00000
1515 [Term]
1516 id: CHEBI:32325
1517 name: beta-ionone
1518 subset: 3_STAR
1519 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." []
1520 synonym: "beta-Ionone" EXACT [KEGG_COMPOUND]
1521 synonym: "(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC]
1522 synonym: "trans-beta-Ionone" RELATED [ChemIDplus]
1523 synonym: "beta-ionone" EXACT [UniProt]
1524 synonym: "(E)-beta-Ionone" RELATED [NIST_Chemistry_WebBook]
1525 synonym: "trans-beta-Ionone" RELATED [NIST_Chemistry_WebBook]
1526 synonym: "(E)-beta-Ionone" RELATED [ChemIDplus]
1527 synonym: "beta-E-Ionone" RELATED [NIST_Chemistry_WebBook]
1528 synonym: "beta-Ionon" RELATED [ChEBI]
1529 synonym: "192.151" RELATED MONOISOTOPIC_MASS [KEGG_COMPOUND]
1530 synonym: "192.29730" RELATED MASS [ChEBI]
1531 synonym: "C13H20O" RELATED FORMULA [KEGG_COMPOUND]
1532 synonym: "0" RELATED CHARGE [ChEBI]
1533 synonym: "CC(=O)\\C=C\\C1=C(C)CCCC1(C)C" RELATED SMILES [ChEBI]
1534 synonym: "PSQYTAPXSHCGMF-BQYQJAHWSA-N" RELATED InChIKey [ChEBI]
1535 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]
1536 xref: KNApSAcK:C00029816
1537 xref: CAS:79-77-6 "ChemIDplus"
1538 xref: PMID:12565197 "Europe PMC"
1539 xref: PMID:22187222 "Europe PMC"
1540 xref: PMID:23413580 "Europe PMC"
1541 xref: KEGG:C12287
1542 xref: Beilstein:1909545 "Beilstein"
1543 xref: HMDB:HMDB36565
1544 xref: PMID:18031901 "Europe PMC"
1545 xref: Reaxys:1909545 "Reaxys"
1546 xref: CAS:79-77-6 "NIST Chemistry WebBook"
1547 xref: CAS:79-77-6 "KEGG COMPOUND"
1548 xref: MetaCyc:CPD-7204
1549 xref: PMID:12719936 "Europe PMC"
1550 is_a: CHEBI:49248
1551 relationship: has_role CHEBI:22586
1552 relationship: has_role CHEBI:48318
1553 is_a:CHEBI:00000
1556 [Term]
1557 id: CHEBI:145352
1558 name: (Z)-2-penten-1-ol
1559 subset: 3_STAR
1560 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." []
1561 synonym: "cis-2-penten-1-ol" RELATED [ChemIDplus]
1562 synonym: "(Z)-pent-2-en-1-ol" RELATED [NIST_Chemistry_WebBook]
1563 synonym: "(2Z)-pent-2-en-1-ol" EXACT IUPAC_NAME [IUPAC]
1564 synonym: "2-(Z)-pentenol" RELATED [NIST_Chemistry_WebBook]
1565 synonym: "cis-pent-2-en-1-ol" RELATED [NIST_Chemistry_WebBook]
1566 synonym: "cis-2-pentenol" RELATED [NIST_Chemistry_WebBook]
1567 synonym: "cis-pent-2-ene-1-ol" RELATED [NIST_Chemistry_WebBook]
1568 synonym: "(Z)-2-penten-1-ol" EXACT [ChemIDplus]
1569 synonym: "(Z)-2-pentenol" RELATED [NIST_Chemistry_WebBook]
1570 synonym: "(2Z)-2-penten-1-ol" RELATED [ChemIDplus]
1571 synonym: "(2Z)-penten-1-ol" RELATED [LIPID_MAPS]
1572 property_value: http://purl.obolibrary.org/obo/chebi/mass "86.134" xsd:string
1573 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O" xsd:string
1574 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.07316" xsd:string
1575 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1576 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "BTSIZIIPFNVMHF-ARJAWSKDSA-N" xsd:string
1577 property_value: http://purl.obolibrary.org/obo/chebi/smiles "OC/C=C\\CC" xsd:string
1578 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
1579 xref: LIPID_MAPS_instance:LMFA05000110 "LIPID MAPS"
1580 xref: PMID:20158238 "Europe PMC"
1581 xref: PMID:22420269 "Europe PMC"
1582 xref: PMID:23166622 "Europe PMC"
1583 xref: PMID:25052201 "Europe PMC"
1584 xref: HMDB:HMDB0031604
1585 xref: PMID:11312870 "Europe PMC"
1586 xref: PMID:17002434 "Europe PMC"
1587 xref: Reaxys:1719473 "Reaxys"
1588 xref: PMID:27153095 "Europe PMC"
1589 xref: PMID:20714602 "Europe PMC"
1590 xref: PMID:20141884 "Europe PMC"
1591 xref: PMID:17314143 "Europe PMC"
1592 xref: CAS:1576-95-0 "ChemIDplus"
1593 xref: CAS:1576-95-0 "NIST Chemistry WebBook"
1594 xref: PMID:25842336 "Europe PMC"
1595 xref: PMID:26140953 "Europe PMC"
1596 is_a: CHEBI:145349
1597 is_a: CHEBI:134179
1598 relationship: has_role CHEBI:77746
1599 relationship: has_role CHEBI:48318
1600 relationship: has_role CHEBI:76924
1601 relationship: has_role CHEBI:24850
1602 relationship: has_role CHEBI:35617
1603 relationship: has_role CHEBI:75768
1604 relationship: variable_of CHEBI:00000
1606 [Term]
1607 id: CHEBI:147326
1608 name: (E)-hex-3-en-1-ol
1609 subset: 3_STAR
1610 def: "A hex-3-en-1-ol in which the double bond adopts an E-configuration." []
1611 synonym: "trans-hex-3-en-1-ol" RELATED [ChemIDplus]
1612 synonym: "(3E)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC]
1613 synonym: "trans-3-hexen-1-ol" RELATED [ChemIDplus]
1614 synonym: "(3E)-3-hexen-1-ol" RELATED [ChemIDplus]
1615 synonym: "(E)-3-hexen-1-ol" RELATED [ChemIDplus]
1616 synonym: "(3E)-hexen-1-ol" RELATED [NIST_Chemistry_WebBook]
1617 synonym: "trans-3-hexenol" RELATED [ChemIDplus]
1618 synonym: "(E)-3-hexenol" RELATED [NIST_Chemistry_WebBook]
1619 synonym: "(3E)-hexenol" RELATED [NIST_Chemistry_WebBook]
1620 property_value: http://purl.obolibrary.org/obo/chebi/mass "100.161" xsd:string
1621 property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O" xsd:string
1622 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.08882" xsd:string
1623 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1624 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFLHIIWVXFIJGU-ONEGZZNKSA-N" xsd:string
1625 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
1626 property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCC/C=C/CC" xsd:string
1627 xref: PMID:30999650 "Europe PMC"
1628 xref: PMID:29361741 "Europe PMC"
1629 xref: PMID:31343265 "Europe PMC"
1630 xref: PMID:26010217 "Europe PMC"
1631 xref: PMID:26274814 "Europe PMC"
1632 xref: CAS:928-97-2 "ChemIDplus"
1633 xref: PMID:32202325 "Europe PMC"
1634 xref: PMID:24227113 "Europe PMC"
1635 xref: CAS:928-97-2 "NIST Chemistry WebBook"
1636 xref: AGR:IND605703676 "Europe PMC"
1637 xref: LIPID_MAPS_instance:LMFA05000113 "LIPID MAPS"
1638 xref: Reaxys:1719713 "Reaxys"
1639 xref: PMID:29424428 "Europe PMC"
1640 is_a: CHEBI:145715
1641 relationship: has_role CHEBI:76924
1642 relationship: variable_of CHEBI:00000
1644 [Term]
1645 id: CHEBI:19591
1646 name: 2-hexenal
1647 subset: 3_STAR
1648 def: "A hexenal having the double bond at the 2-position." []
1649 synonym: "alpha.beta-Hexylenaldehyd" RELATED [ChEBI]
1650 synonym: "2-hexenal" EXACT [UniProt]
1651 synonym: "2-hexenaldehyde" RELATED [ChEBI]
1652 synonym: "alpha,beta-hexylenaldehyde" RELATED [ChemIDplus]
1653 synonym: "hexen-2-al" RELATED [ChEBI]
1654 synonym: "3-propyl-acrolein" RELATED [ChEBI]
1655 synonym: "hexylenic aldehyde" RELATED [ChemIDplus]
1656 synonym: "beta-propylacrolein" RELATED [ChemIDplus]
1657 synonym: "hexen-2-en-1-al" RELATED [NIST_Chemistry_WebBook]
1658 synonym: "hex-2-enal" EXACT IUPAC_NAME [IUPAC]
1659 synonym: "leaf aldehyde" RELATED [ChemIDplus]
1660 property_value: http://purl.obolibrary.org/obo/chebi/mass "98.14300" xsd:string
1661 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "98.07316" xsd:string
1662 property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H10O" xsd:string
1663 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1664 property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C([H])=C([H])CCC" xsd:string
1665 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
1666 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "MBDOYVRWFFCFHM-UHFFFAOYSA-N" xsd:string
1667 xref: PMID:26475511 "Europe PMC"
1668 xref: CAS:505-57-7 "NIST Chemistry WebBook"
1669 xref: Reaxys:1740988 "Reaxys"
1670 xref: PMID:20736172 "Europe PMC"
1671 xref: CAS:505-57-7 "ChemIDplus"
1672 xref: PMID:20936263 "Europe PMC"
1673 xref: LIPID_MAPS_instance:LMFA06000002 "LIPID MAPS"
1674 is_a: CHEBI:24578
1675 is_a: CHEBI:13757
1676 relationship: variable_of CHEBI:00000
1678 [Term]
1679 id: CHEBI:25979
1680 name: phenylacetonitrile
1681 subset: 3_STAR
1682 def: "A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group." []
1683 synonym: "2-phenylacetonitrile" RELATED [UM-BBD]
1684 synonym: "Benzyl cyanide" RELATED [KEGG_COMPOUND]
1685 synonym: "phenylacetonitrile" EXACT [UniProt]
1686 synonym: "(cyanomethyl)benzene" RELATED [NIST_Chemistry_WebBook]
1687 synonym: "benzeneacetonitrile" RELATED [NIST_Chemistry_WebBook]
1688 synonym: "alpha-cyanotoluene" RELATED [NIST_Chemistry_WebBook]
1689 synonym: "phenylacetonitrile" EXACT IUPAC_NAME [IUPAC]
1690 synonym: "benzyl nitrile" RELATED [NIST_Chemistry_WebBook]
1691 synonym: "alpha-tolunitrile" RELATED [NIST_Chemistry_WebBook]
1692 synonym: "benzyl cyanide" RELATED [ChemIDplus]
1693 property_value: http://purl.obolibrary.org/obo/chebi/mass "117.14792" xsd:string
1694 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "117.05785" xsd:string
1695 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H7N" xsd:string
1696 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1697 property_value: http://purl.obolibrary.org/obo/chebi/smiles "N#CCc1ccccc1" xsd:string
1698 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
1699 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "SUSQOBVLVYHIEX-UHFFFAOYSA-N" xsd:string
1700 xref: PMID:21377400 "Europe PMC"
1701 xref: PMID:21452001 "Europe PMC"
1702 xref: Gmelin:68893 "Gmelin"
1703 xref: KEGG:C16074
1704 xref: DrugBank:DB04817
1705 xref: CAS:140-29-4 "ChemIDplus"
1706 xref: KNApSAcK:C00007674
1707 xref: CAS:140-29-4 "KEGG COMPOUND"
1708 xref: UM-BBD_compID:c0647 "UM-BBD"
1709 xref: PMID:20882316 "Europe PMC"
1710 xref: PMID:19215138 "Europe PMC"
1711 xref: PMID:12770022 "Europe PMC"
1712 xref: PMID:20490899 "Europe PMC"
1713 xref: PMID:20411403 "Europe PMC"
1714 xref: Beilstein:385941 "Beilstein"
1715 xref: Reaxys:385941 "Reaxys"
1716 xref: CAS:140-29-4 "NIST Chemistry WebBook"
1717 relationship: has_functional_parent CHEBI:38472
1718 is_a: CHEBI:18379
1719 relationship: has_role CHEBI:26013
1720 is_a: CHEBI:22712
1721 relationship: has_role CHEBI:75767
1722 relationship: variable_of CHEBI:00000
1724 [Term]
1725 id: CHEBI:28857
1726 name: (Z)-hex-3-en-1-ol
1727 alt_id: CHEBI:20029
1728 alt_id: CHEBI:6398
1729 subset: 3_STAR
1730 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." []
1731 synonym: "(3Z)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC]
1732 synonym: "cis-3-Hexen-1-ol" RELATED [KEGG_COMPOUND]
1733 synonym: "Blatteralkohol" RELATED [ChemIDplus]
1734 synonym: "(Z)-3-hexen-1-ol" RELATED [ChEBI]
1735 synonym: "(3Z)-3-Hexen-1-ol" RELATED [KEGG_COMPOUND]
1736 synonym: "(3Z)-hex-3-en-1-ol" RELATED [UniProt]
1737 synonym: "3-Hexen-1-ol, (Z)-" RELATED [KEGG_COMPOUND]
1738 synonym: "Leaf alcohol" RELATED [KEGG_COMPOUND]
1739 property_value: http://purl.obolibrary.org/obo/chebi/mass "100.159" xsd:string
1740 property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H12O" xsd:string
1741 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "100.08882" xsd:string
1742 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1743 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
1744 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "UFLHIIWVXFIJGU-ARJAWSKDSA-N" xsd:string
1745 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CC/C=C\\CCO" xsd:string
1746 xref: LIPID_MAPS_instance:LMFA05000059 "LIPID MAPS"
1747 xref: AGR:IND605495882 "Europe PMC"
1748 xref: PMID:21628908 "Europe PMC"
1749 xref: AGR:IND82080126 "Europe PMC"
1750 xref: PMID:23923622 "Europe PMC"
1751 xref: PMID:23678819 "Europe PMC"
1752 xref: PMID:27717473 "Europe PMC"
1753 xref: PMID:5351709 "Europe PMC"
1754 xref: PMID:24301200 "Europe PMC"
1755 xref: AGR:IND600863761 "Europe PMC"
1756 xref: HMDB:HMDB0030003
1757 xref: PMID:23749439 "Europe PMC"
1758 xref: Wikipedia:Cis-3-Hexen-1-ol
1759 xref: KNApSAcK:C00000356
1760 xref: FooDB:FDB008091
1761 xref: AGR:IND44295090 "Europe PMC"
1762 xref: AGR:IND43625196 "Europe PMC"
1763 xref: CAS:928-96-1 "ChemIDplus"
1764 xref: PMID:22714804 "Europe PMC"
1765 xref: Reaxys:1719712 "Reaxys"
1766 xref: MetaCyc:CIS-3-HEXENOL
1767 xref: PMID:23001219 "Europe PMC"
1768 xref: CAS:928-96-1 "NIST Chemistry WebBook"
1769 xref: PMID:16132223 "Europe PMC"
1770 xref: CAS:928-96-1 "KEGG COMPOUND"
1771 xref: KEGG:C08492
1772 relationship: has_role CHEBI:24850
1773 relationship: has_role CHEBI:76924
1774 relationship: has_role CHEBI:48318
1775 is_a: CHEBI:145715
1776 relationship: variable_of CHEBI:00000
1778 [Term]
1779 id: CHEBI:31832
1780 name: methyl salicylate
1781 subset: 3_STAR
1782 def: "A benzoate ester that is the methyl ester of salicylic acid." []
1783 synonym: "2-Carbomethoxyphenol" RELATED [ChemIDplus]
1784 synonym: "2-Hydroxybenzoic acid methyl ester" RELATED [ChemIDplus]
1785 synonym: "Natural wintergreen oil" RELATED [ChemIDplus]
1786 synonym: "methyl salicylate" EXACT [UniProt]
1787 synonym: "Sweet birch oil" RELATED [ChemIDplus]
1788 synonym: "Methyl 2-hydroxybenzoate" RELATED [KEGG_COMPOUND]
1789 synonym: "Methyl o-hydroxybenzoate" RELATED [ChemIDplus]
1790 synonym: "Gaultheria oil" RELATED [ChemIDplus]
1791 synonym: "Spicewood Oil" RELATED [ChemIDplus]
1792 synonym: "Oil of wintergreen" RELATED [ChemIDplus]
1793 synonym: "2-(Methoxycarbonyl)phenol" RELATED [ChemIDplus]
1794 synonym: "Betula oil" RELATED [ChemIDplus]
1795 synonym: "Teaberry oil" RELATED [ChemIDplus]
1796 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H8O3" xsd:string
1797 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "152.04734" xsd:string
1798 property_value: http://purl.obolibrary.org/obo/chebi/mass "152.14730" xsd:string
1799 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1800 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
1801 property_value: http://purl.obolibrary.org/obo/chebi/smiles "COC(=O)c1ccccc1O" xsd:string
1802 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "OSWPMRLSEDHDFF-UHFFFAOYSA-N" xsd:string
1803 xref: CAS:119-36-8 "NIST Chemistry WebBook"
1804 xref: Drug_Central:4245 "DrugCentral"
1805 xref: Reaxys:971516 "Reaxys"
1806 xref: PMID:21936953 "Europe PMC"
1807 xref: PMID:21790190 "Europe PMC"
1808 xref: PMID:21609308 "Europe PMC"
1809 xref: KEGG:C12305
1810 xref: CAS:119-36-8 "KEGG COMPOUND"
1811 xref: CAS:119-36-8 "ChemIDplus"
1812 xref: PMID:21327960 "Europe PMC"
1813 xref: PMID:21249432 "Europe PMC"
1814 xref: KEGG:D01087
1815 xref: Wikipedia:Methyl_salicylate
1816 xref: PMID:21404848 "Europe PMC"
1817 xref: PMID:21287406 "Europe PMC"
1818 xref: KNApSAcK:C00030767
1819 is_a: CHEBI:36054
1820 relationship: has_functional_parent CHEBI:16914
1821 relationship: has_role CHEBI:35617
1822 relationship: has_role CHEBI:25212
1823 relationship: has_role CHEBI:24850
1824 is_a: CHEBI:26596
1825 relationship: variable_of CHEBI:00000
1828 [Term]
1829 id: CHEBI:44884
1830 name: pentan-1-ol
1831 subset: 3_STAR
1832 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." []
1833 synonym: "Pentylalkohol" RELATED [ChEBI]
1834 synonym: "1-pentyl alcohol" RELATED [ChemIDplus]
1835 synonym: "butylcarbinol" RELATED [ChemIDplus]
1836 synonym: "Amylalkohol" RELATED [ChEBI]
1837 synonym: "1-pentol" RELATED [NIST_Chemistry_WebBook]
1838 synonym: "pentyl alcohol" RELATED [ChemIDplus]
1839 synonym: "n-amyl alcohol" RELATED [ChemIDplus]
1840 synonym: "primary amyl alcohol" RELATED [ChemIDplus]
1841 synonym: "n-pentan-1-ol" RELATED [ChemIDplus]
1842 synonym: "amyl alcohol, normal" RELATED [ChemIDplus]
1843 synonym: "pentanol-1" RELATED [ChemIDplus]
1844 synonym: "amylol" RELATED [ChemIDplus]
1845 synonym: "alcool amylique" RELATED [ChemIDplus]
1846 synonym: "pentan-1-ol" EXACT IUPAC_NAME [IUPAC]
1847 synonym: "n-pentyl alcohol" RELATED [ChemIDplus]
1848 synonym: "n-butylcarbinol" RELATED [NIST_Chemistry_WebBook]
1849 synonym: "n-Amylalkohol" RELATED [ChemIDplus]
1850 synonym: "1-pentanol" RELATED [NIST_Chemistry_WebBook]
1851 synonym: "n-C5H11OH" RELATED [NIST_Chemistry_WebBook]
1852 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.08882" xsd:string
1853 property_value: http://purl.obolibrary.org/obo/chebi/mass "88.14818" xsd:string
1854 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12O" xsd:string
1855 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1856 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCO" xsd:string
1857 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AMQJEAYHLZJPGS-UHFFFAOYSA-N" xsd:string
1858 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" xsd:string
1859 xref: Beilstein:1730975 "ChemIDplus"
1860 xref: Wikipedia:1-Pentanol
1861 xref: HMDB:HMDB0013036
1862 xref: PMID:8033286 "Europe PMC"
1863 xref: PMID:21485271 "Europe PMC"
1864 xref: Gmelin:25922 "Gmelin"
1865 xref: KEGG:C16834
1866 xref: PMID:16348804 "Europe PMC"
1867 xref: CAS:71-41-0 "NIST Chemistry WebBook"
1868 xref: MetaCyc:PENTANOL
1869 xref: Reaxys:1730975 "Reaxys"
1870 xref: CAS:71-41-0 "ChemIDplus"
1871 xref: PDBeChem:PE9
1872 is_a: CHEBI:50584
1873 is_a: CHEBI:15734
1874 relationship: has_role CHEBI:76924
1875 is_a: CHEBI:143597
1876 relationship: variable_of CHEBI:00000
1878 [Term]
1879 id: CHEBI:48945
1880 name: 2-methylbutan-1-ol
1881 subset: 3_STAR
1882 def: "A primary alcohol that is isopentane substituted by a hydroxy group at position 1." []
1883 synonym: "methyl-2-butan-1-ol" RELATED [NIST_Chemistry_WebBook]
1884 synonym: "2-methylbutyl alcohol" RELATED [ChemIDplus]
1885 synonym: "2-methyl-1-butanol" RELATED [ChemIDplus]
1886 synonym: "2-methyl-n-butanol" RELATED [ChemIDplus]
1887 synonym: "2-methyl butanol-1" RELATED [ChemIDplus]
1888 synonym: "CH3CH2CH(CH3)CH2OH" RELATED [NIST_Chemistry_WebBook]
1889 synonym: "primary active amyl alcohol" RELATED [ChemIDplus]
1890 synonym: "active amyl alcohol" RELATED [NIST_Chemistry_WebBook]
1891 synonym: "2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC]
1892 synonym: "sec-butylcarbinol" RELATED [ChemIDplus]
1893 synonym: "2-methylbutanol" RELATED [NIST_Chemistry_WebBook]
1894 synonym: "active primary amyl alcohol" RELATED [ChemIDplus]
1895 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "88.08882" xsd:string
1896 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H12O" xsd:string
1897 property_value: http://purl.obolibrary.org/obo/chebi/mass "88.14818" xsd:string
1898 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1899 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)CO" xsd:string
1900 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "QPRQEDXDYOZYLA-UHFFFAOYSA-N" xsd:string
1901 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
1902 xref: MetaCyc:CPD-7033
1903 xref: PMID:22821412 "Europe PMC"
1904 xref: Reaxys:1718810 "Reaxys"
1905 xref: PMID:20812374 "Europe PMC"
1906 xref: CAS:137-32-6 "ChemIDplus"
1907 xref: Beilstein:1718810 "ChemIDplus"
1908 xref: Gmelin:600874 "Gmelin"
1909 xref: HMDB:HMDB0031527
1910 xref: CAS:137-32-6 "NIST Chemistry WebBook"
1911 relationship: has_parent_hydride CHEBI:30362
1912 is_a: CHEBI:50584
1913 is_a: CHEBI:15734
1914 relationship: has_role CHEBI:75772
1915 relationship: variable_of CHEBI:00000
1917 [Term]
1918 id: CHEBI:49000
1919 name: 2-phenylethanol
1920 alt_id: CHEBI:44780
1921 alt_id: CHEBI:8096
1922 subset: 3_STAR
1923 def: "A primary alcohol that is ethanol substituted by a phenyl group at position 2." []
1924 synonym: "2-Phenylethanol" EXACT [KEGG_COMPOUND]
1925 synonym: "2-PHENYL-ETHANOL" RELATED [PDBeChem]
1926 synonym: "Phenylethyl alcohol" RELATED [KEGG_COMPOUND]
1927 synonym: "beta-Phenylethanol" RELATED [NIST_Chemistry_WebBook]
1928 synonym: "beta-PEA" RELATED [NIST_Chemistry_WebBook]
1929 synonym: "2-phenylethanol" EXACT IUPAC_NAME [IUPAC]
1930 synonym: "Benzylmethanol" RELATED [ChemIDplus]
1931 synonym: "2-PEA" RELATED [ChEBI]
1932 synonym: "Benzeneethanol" RELATED [ChemIDplus]
1933 synonym: "beta-Phenylethyl alcohol" RELATED [NIST_Chemistry_WebBook]
1934 synonym: "beta-Phenethyl alcohol" RELATED [NIST_Chemistry_WebBook]
1935 synonym: "Phenethyl alcohol" RELATED [KEGG_COMPOUND]
1936 synonym: "2-Hydroxyethylbenzene" RELATED [ChemIDplus]
1937 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "122.07316" xsd:string
1938 property_value: http://purl.obolibrary.org/obo/chebi/mass "122.16440" xsd:string
1939 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H10O" xsd:string
1940 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1941 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
1942 property_value: http://purl.obolibrary.org/obo/chebi/smiles "OCCc1ccccc1" xsd:string
1943 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "WRMNZCZEMHIOCP-UHFFFAOYSA-N" xsd:string
1944 xref: KNApSAcK:C00002663
1945 xref: Gmelin:240469 "Gmelin"
1946 xref: PMID:24423498 "Europe PMC"
1947 xref: KEGG:D00192
1948 xref: HMDB:HMDB0033944
1949 xref: DrugBank:DB02192
1950 xref: Reaxys:1905732 "Reaxys"
1951 xref: PMID:23836015 "Europe PMC"
1952 xref: PMID:22690913 "Europe PMC"
1953 xref: Wikipedia:Phenethyl_alcohol
1954 xref: PMID:19517523 "Europe PMC"
1955 xref: MetaCyc:CPD-7035
1956 xref: PMID:23385159 "Europe PMC"
1957 xref: PDBeChem:PEL
1958 xref: CAS:60-12-8 "KEGG COMPOUND"
1959 xref: KEGG:C05853
1960 xref: CAS:60-12-8 "ChemIDplus"
1961 xref: CAS:60-12-8 "NIST Chemistry WebBook"
1962 xref: Beilstein:1905732 "Beilstein"
1963 is_a: CHEBI:15734
1964 is_a: CHEBI:22712
1965 relationship: has_role CHEBI:48318
1966 relationship: has_role CHEBI:75772
1967 relationship: has_role CHEBI:76924
1968 relationship: has_role CHEBI:76956
1969 relationship: has_role CHEBI:35219
1970 relationship: variable_of CHEBI:00000
1972 [Term]
1973 id: CHEBI:61722
1974 name: 2-pentenal
1975 subset: 3_STAR
1976 def: "An enal consisting of pent-2-ene having an oxo group at the 1-position" []
1977 synonym: "beta-Aethyl-acrolein" RELATED [ChEBI]
1978 synonym: "3-ethylacrolein" RELATED [ChemIDplus]
1979 synonym: "gamma-methylcrotonaldehyde" RELATED [ChemIDplus]
1980 synonym: "3-ethylprop-2-enal" RELATED [ChEBI]
1981 synonym: "3-ethyl-2-propenal" RELATED [ChemIDplus]
1982 synonym: "pent-2-enal" EXACT IUPAC_NAME [IUPAC]
1983 synonym: "Propylidenacetaldehyd" RELATED [ChEBI]
1984 property_value: http://purl.obolibrary.org/obo/chebi/mass "84.11640" xsd:string
1985 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H8O" xsd:string
1986 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "84.05751" xsd:string
1987 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
1988 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3" xsd:string
1989 property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C([H])=C([H])CC" xsd:string
1990 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "DTCCTIQRPGSLPT-UHFFFAOYSA-N" xsd:string
1991 xref: CAS:764-39-6 "NIST Chemistry WebBook"
1992 xref: PMID:20736172 "Europe PMC"
1993 xref: Reaxys:1735648 "Reaxys"
1994 xref: CAS:764-39-6 "ChemIDplus"
1995 is_a: CHEBI:51688
1996 is_a: CHEBI:61870
1997 relationship: variable_of CHEBI:00000
1999 [Term]
2000 id: CHEBI:61724
2001 name: hept-2-enal
2002 subset: 3_STAR
2003 def: "An enal consisting of hept-2-ene having an oxo group at the 1-position." []
2004 synonym: "butylacrolein" RELATED [ChemIDplus]
2005 synonym: "2-heptenal" RELATED [ChemIDplus]
2006 synonym: "hept-2-enal" EXACT IUPAC_NAME [IUPAC]
2007 synonym: "3-butylacrolein" RELATED [ChemIDplus]
2008 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "112.08882" xsd:string
2009 property_value: http://purl.obolibrary.org/obo/chebi/formula "C7H12O" xsd:string
2010 property_value: http://purl.obolibrary.org/obo/chebi/mass "112.16960" xsd:string
2011 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2012 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
2013 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "NDFKTBCGKNOHPJ-UHFFFAOYSA-N" xsd:string
2014 property_value: http://purl.obolibrary.org/obo/chebi/smiles "[H]C(=O)C([H])=C([H])CCCC" xsd:string
2015 xref: Reaxys:1745160 "Reaxys"
2016 xref: LIPID_MAPS_instance:LMFA06000019 "LIPID MAPS"
2017 xref: CAS:2463-63-0 "ChemIDplus"
2018 xref: CAS:2463-63-0 "NIST Chemistry WebBook"
2019 xref: PMID:20736172 "Europe PMC"
2020 xref: PMID:18875127 "Europe PMC"
2021 is_a: CHEBI:61870
2022 is_a: CHEBI:13757
2023 relationship: variable_of CHEBI:00000
2025 [Term]
2026 id: CHEBI:87510
2027 name: hexyl acetate
2028 subset: 3_STAR
2029 def: "The acetate ester of hexan-1-ol." []
2030 synonym: "hexyl acetate" EXACT IUPAC_NAME [IUPAC]
2031 synonym: "n-hexyl ethanoate" RELATED [ChEBI]
2032 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "144.11503" xsd:string
2033 property_value: http://purl.obolibrary.org/obo/chebi/mass "144.21140" xsd:string
2034 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H16O2" xsd:string
2035 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2036 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "AOGQPLXWSUTHQB-UHFFFAOYSA-N" xsd:string
2037 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCCOC(C)=O" xsd:string
2038 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
2039 xref: HMDB:HMDB0029980
2040 xref: CAS:142-92-7 "NIST Chemistry WebBook"
2041 xref: LIPID_MAPS_instance:LMFA07010184 "LIPID MAPS"
2042 xref: Reaxys:1747138 "Reaxys"
2043 xref: CAS:142-92-7 "ChemIDplus"
2044 xref: Wikipedia:Hexyl_acetate
2045 is_a: CHEBI:47622
2046 relationship: has_functional_parent CHEBI:87393
2047 relationship: has_role CHEBI:25212
2048 relationship: variable_of CHEBI:00000
2050 [Term]
2051 id: CHEBI:87755
2052 name: pentan-3-one
2053 alt_id: CHEBI:67886
2054 subset: 3_STAR
2055 def: "A pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans." []
2056 synonym: "pentan-3-one" EXACT IUPAC_NAME [IUPAC]
2057 synonym: "Ethyl propionyl" RELATED [ChEBI]
2058 synonym: "diethyl ketone" RELATED [ChEBI]
2059 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.07316" xsd:string
2060 property_value: http://purl.obolibrary.org/obo/chebi/mass "86.132" xsd:string
2061 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O" xsd:string
2062 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2063 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "FDPIMTJIUBPUKL-UHFFFAOYSA-N" xsd:string
2064 property_value: http://purl.obolibrary.org/obo/chebi/smiles "C(CC)(CC)=O" xsd:string
2065 property_value: http://purl.obolibrary.org/obo/chebi/inchi "InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3" xsd:string
2066 xref: Wikipedia:3-Pentanone
2067 xref: CAS:96-22-0 "NIST Chemistry WebBook"
2068 xref: Reaxys:635749 "Reaxys"
2069 xref: CAS:96-22-0 "ChemIDplus"
2070 xref: PMID:21486009 "Europe PMC"
2071 is_a: CHEBI:25892
2072 relationship: has_role CHEBI:75767
2073 relationship: variable_of CHEBI:00000
2076 [Term]
2077 id: CHEBI:88900
2078 name: 1-Octen-3-one
2079 subset: 2_STAR
2080 synonym: "Vinyl amyl ketone" RELATED [HMDB]
2081 synonym: "Pentyl vinyl ketone" RELATED [HMDB]
2082 synonym: "1-Octene-3-one" RELATED [HMDB]
2083 synonym: "Octen-3-one, 1" RELATED [HMDB]
2084 synonym: "oct-1-en-3-one" RELATED [HMDB]
2085 synonym: "Amyl vinyl ketone" RELATED [HMDB]
2086 synonym: "FEMA 3515" RELATED [HMDB]
2087 synonym: "Oct-1-en-3-one" RELATED [HMDB]
2088 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2089 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14O" xsd:string
2090 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.10447" xsd:string
2091 property_value: http://purl.obolibrary.org/obo/chebi/mass "126.196" xsd:string
2092 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
2093 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLTVSWGXIAYTHO-UHFFFAOYSA-N" xsd:string
2094 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC(C=C)=O" xsd:string
2095 xref: PMID:24421258 "Europe PMC"
2096 xref: CAS:4312-99-6 "KEGG COMPOUND"
2097 xref: Wikipedia:1-Octen-3-one
2098 xref: HMDB:HMDB0031309
2099 xref: PMID:21386183 "Europe PMC"
2100 is_a: CHEBI:78840
2101 relationship: has_functional_parent CHEBI:18308
2102 relationship: variable_of CHEBI:00000
2104 [Term]
2105 id: CHEBI:88900
2106 name: 1-Octen-3-one
2107 subset: 2_STAR
2108 synonym: "Vinyl amyl ketone" RELATED [HMDB]
2109 synonym: "Pentyl vinyl ketone" RELATED [HMDB]
2110 synonym: "1-Octene-3-one" RELATED [HMDB]
2111 synonym: "Octen-3-one, 1" RELATED [HMDB]
2112 synonym: "oct-1-en-3-one" RELATED [HMDB]
2113 synonym: "Amyl vinyl ketone" RELATED [HMDB]
2114 synonym: "FEMA 3515" RELATED [HMDB]
2115 synonym: "Oct-1-en-3-one" RELATED [HMDB]
2116 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2117 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H14O" xsd:string
2118 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "126.10447" xsd:string
2119 property_value: http://purl.obolibrary.org/obo/chebi/mass "126.196" xsd:string
2120 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
2121 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KLTVSWGXIAYTHO-UHFFFAOYSA-N" xsd:string
2122 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCCC(C=C)=O" xsd:string
2123 xref: PMID:24421258 "Europe PMC"
2124 xref: CAS:4312-99-6 "KEGG COMPOUND"
2125 xref: Wikipedia:1-Octen-3-one
2126 xref: HMDB:HMDB0031309
2127 xref: PMID:21386183 "Europe PMC"
2128 is_a: CHEBI:78840
2129 relationship: has_functional_parent CHEBI:18308
2130 relationship: variable_of CHEBI:00000
2132 [Term]
2133 id: CHEBI:90056
2134 name: 4-Decenal
2135 subset: 2_STAR
2136 synonym: "(4Z)-dec-4-enal" RELATED [HMDB]
2137 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2138 property_value: http://purl.obolibrary.org/obo/chebi/mass "154.250" xsd:string
2139 property_value: http://purl.obolibrary.org/obo/chebi/formula "C10H18O" xsd:string
2140 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "154.13577" xsd:string
2141 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
2142 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCCCC/C=C\\CCC=O" xsd:string
2143 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "CWRKZMLUDFBPAO-SREVYHEPSA-N" xsd:string
2144 xref: CAS:30390-50-2 "KEGG COMPOUND"
2145 xref: HMDB:HMDB0041014
2146 xref: PMID:22626821 "Europe PMC"
2147 is_a: CHEBI:61870
2148 relationship: variable_of CHEBI:00000
2150 [Term]
2151 id: CHEBI:87381
2152 name: 3-methylpentanol
2153 subset: 3_STAR
2154 def: "A primary alcohol that is pentanol substituted by a methyl group at position 3." []
2155 synonym: "3-methylpentan-1-ol" EXACT IUPAC_NAME [IUPAC]
2156 synonym: "3-ethylbutanol" RELATED [ChEBI]
2157 property_value: http://purl.obolibrary.org/obo/chebi/mass "102.17480" xsd:string
2158 property_value: http://purl.obolibrary.org/obo/chebi/formula "C6H14O" xsd:string
2159 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "102.10447" xsd:string
2160 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2161 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
2162 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "IWTBVKIGCDZRPL-UHFFFAOYSA-N" xsd:string
2163 property_value: http://purl.obolibrary.org/obo/chebi/smiles "CCC(C)CCO" xsd:string
2164 xref: Reaxys:1718979 "Reaxys"
2165 xref: CAS:589-35-5 "NIST Chemistry WebBook"
2166 xref: CAS:589-35-5 "ChemIDplus"
2167 xref: PMID:20860033 "Europe PMC"
2168 xref: PMID:21341698 "Europe PMC"
2169 is_a: CHEBI:15734
2170 relationship: has_role CHEBI:76924
2171 relationship: variable_of CHEBI:00000
2173 [Term]
2174 id: CHEBI:89944
2175 name: 1-Penten-3-ol
2176 subset: 2_STAR
2177 synonym: "pent-1-en-3-ol" RELATED [HMDB]
2178 synonym: "Ethyl vinyl carbinol" RELATED [HMDB]
2179 synonym: "FEMA 3584" RELATED [HMDB]
2180 synonym: "Vinyl ethyl carbinol" RELATED [HMDB]
2181 synonym: "Pent-1-en-3-ol" RELATED [HMDB]
2182 synonym: "1-Ethylallyl alcohol" RELATED [HMDB]
2183 synonym: "Penten-3-ol" RELATED [HMDB]
2184 synonym: "Ethylvinylcarbinol" RELATED [HMDB]
2185 synonym: "1-Penten-3-ol (E)" RELATED [HMDB]
2186 synonym: "1-Pentene-3-ol" RELATED [HMDB]
2187 synonym: "alpha-Ethylallyl alcohol" RELATED [HMDB]
2188 property_value: http://purl.obolibrary.org/obo/chebi/mass "86.132" xsd:string
2189 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2190 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "86.07316" xsd:string
2191 property_value: http://purl.obolibrary.org/obo/chebi/formula "C5H10O" xsd:string
2192 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "VHVMXWZXFBOANQ-UHFFFAOYSA-N" xsd:string
2193 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
2194 property_value: http://purl.obolibrary.org/obo/chebi/smiles "C=CC(CC)O" xsd:string
2195 xref: CAS:616-25-1 "KEGG COMPOUND"
2196 xref: HMDB:HMDB0031605
2197 xref: PMID:21386183 "Europe PMC"
2198 is_a: CHEBI:30879
2199 relationship: variable_of CHEBI:00000
2201 [Term]
2202 id: CHEBI:136829
2203 name: 1-aci-nitro-2-(phenyl)ethane
2204 subset: 3_STAR
2205 def: "An aci-nitro compound resulting from the formal tautomerisation of the nitro group of (2-nitroethyl)benzene." []
2206 synonym: "(2-phenylethylidene)azinic acid" EXACT IUPAC_NAME [IUPAC]
2207 synonym: "1-aci-nitro-2-(phenyl)ethane" EXACT [UniProt]
2208 property_value: http://purl.obolibrary.org/obo/chebi/formula "C8H9NO2" xsd:string
2209 property_value: http://purl.obolibrary.org/obo/chebi/mass "151.163" xsd:string
2210 property_value: http://purl.obolibrary.org/obo/chebi/monoisotopicmass "151.06333" xsd:string
2211 property_value: http://purl.obolibrary.org/obo/chebi/charge "0" xsd:string
2212 property_value: http://purl.obolibrary.org/obo/chebi/smiles "C1(CC=[N+](O)[O-])=CC=CC=C1" xsd:string
2213 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
2214 property_value: http://purl.obolibrary.org/obo/chebi/inchikey "KUPCZGVUUHIRGX-UHFFFAOYSA-N" xsd:string
2215 xref: MetaCyc:CPD-12383
2216 xref: Reaxys:7987841 "Reaxys"
2217 is_a: CHEBI:136622
2218 is_a: CHEBI:22712
2219 relationship: variable_of CHEBI:00000
2221 [Typedef]
2222 id: has_part
2223 name: has part
2224 is_cyclic: false
2225 is_transitive: true
2226 xref: BFO:0000051
2228 [Typedef]
2229 id: is_conjugate_base_of
2230 name: is conjugate base of
2231 inverse_of: is_conjugate_acid_of
2232 is_cyclic: true
2233 is_transitive: false
2235 [Typedef]
2236 id: is_conjugate_acid_of
2237 name: is conjugate acid of
2238 inverse_of: is_conjugate_base_of
2239 is_cyclic: true
2240 is_transitive: false
2242 [Typedef]
2243 id: is_tautomer_of
2244 name: is tautomer of
2245 is_cyclic: true
2246 is_transitive: true
2248 [Typedef]
2249 id: is_enantiomer_of
2250 name: is enantiomer of
2251 is_cyclic: true
2252 is_transitive: false
2254 [Typedef]
2255 id: has_functional_parent
2256 name: has functional parent
2257 is_cyclic: false
2258 is_transitive: false
2260 [Typedef]
2261 id: has_parent_hydride
2262 name: has parent hydride
2263 is_cyclic: false
2264 is_transitive: false
2266 [Typedef]
2267 id: is_substituent_group_from
2268 name: is substituent group from
2269 is_cyclic: false
2270 is_transitive: false
2272 [Typedef]
2273 id: has_role
2274 name: has role
2275 is_cyclic: false
2276 is_transitive: false
2277 xref: RO:0000087
2279 [Typedef]
2280 id: variable_of
2281 name: variable_of