Summary

IMPPAT Phytochemical identifier: IMPHY009684

Phytochemical name: (9S,10E,12Z,15Z)-9-Hydroxy-10,12,15-octadecatrienoic acid

Synonymous chemical names:
(9s, 10e, 12z, 15z)-9-hydroxy-10, 12, 15-octadecatrienoic acid, (9s,10e,12,15z)-9-hydroxy-10,12,15-octadecatrienoic acid

External chemical identifiers:
CID:13917187, ChEBI:89388, SureChEMBL:SCHEMBL10720877

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Chemical structure information

SMILES:
CC/C=C/C/C=C/C=C/C(CCCCCCCC(=O)O)O

InChI:
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3+,8-6+,14-11+

InChIKey:
RIGGEAZDTKMXSI-JPAZTHTMSA-N

DeepSMILES:
CC/C=C/C/C=C/C=C/CCCCCCCCC=O)O)))))))))O

Functional groups:
C/C=C/C, C/C=C/C=C/C, CC(=O)O, CO

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Lineolic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Octadecanoids

NP Classifier Class: Other Octadecanoids

NP-Likeness score: 1.937

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Chemical structure download