Summary

IMPPAT Phytochemical identifier: IMPHY011201

Phytochemical name: beta-Parinaric acid

Synonymous chemical names:
parinaric acid

External chemical identifiers:
CID:5282838, ChEBI:32410, ZINC:ZINC000033820318, FDASRS:92I37360O0, SureChEMBL:SCHEMBL42083

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Chemical structure information

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

InChI:
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+

InChIKey:
IJTNSXPMYKJZPR-BYFNFPHLSA-N

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

Functional groups:
C/C=C/C=C/C=C/C=C/C, 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, Unsaturated fatty acids

NP-Likeness score: 1.421

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Chemical structure download