Summary

IMPPAT Phytochemical identifier: IMPHY012930

Phytochemical name: (8E,10E)-7,12-dioxooctadeca-8,10-dienoic acid

Synonymous chemical names:
ostopanic acid

External chemical identifiers:
CID:6440816, ChEMBL:CHEMBL478594

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Chemical structure information

SMILES:
CCCCCCC(=O)/C=C/C=C/C(=O)CCCCCC(=O)O

InChI:
InChI=1S/C18H28O4/c1-2-3-4-6-11-16(19)13-9-10-14-17(20)12-7-5-8-15-18(21)22/h9-10,13-14H,2-8,11-12,15H2,1H3,(H,21,22)/b13-9+,14-10+

InChIKey:
WTLVYAWQAPUBFY-UTLPMFLDSA-N

DeepSMILES:
CCCCCCC=O)/C=C/C=C/C=O)CCCCCC=O)O

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

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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: 0.833

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Chemical structure download