Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007722

Phytochemical name: 12-Octadecenoic acid, 9-oxo-, (12Z)-

Synonymous chemical names:
9-oxo-cis-12-octadecenoic acid, 9-oxo-cis-12-octadecanoic acid

External chemical identifiers:
CID:CID_14289305, FDASRS:YVX11W8196

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Chemical structure information

SMILES:
CCCCC/C=C\CCC(=O)CCCCCCCC(=O)O

InChI:
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-

InChIKey:
BKJBXNYJVJPQLE-VURMDHGXSA-N

DeepSMILES:
CCCCC/C=C\CCC=O)CCCCCCCC=O)O

Functional groups:
C/C=C\C, CC(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: Fatty Acids and Conjugates, Octadecanoids

NP Classifier Class: Other Octadecanoids, Oxo fatty acids

NP-Likeness score: 1.296

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Chemical structure download