Summary
IMPPAT Phytochemical identifier: IMPHY006415
Phytochemical name: 12-Octadecenoic acid, 9-oxo-, (Z)-
Synonymous chemical names:9-oxooctadec-cis-enoic acid
External chemical identifiers:CID:53686719
Chemical structure information
SMILES:
CCCCCC=CCCC(=O)CCCCCCCC(=O)OInChI:
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)InChIKey:
BKJBXNYJVJPQLE-UHFFFAOYSA-NDeepSMILES:
CCCCCC=CCCC=O)CCCCCCCC=O)OFunctional groups:
CC(=O)O, CC(C)=O, CC=CC
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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
Chemical structure download