Summary

IMPPAT Phytochemical identifier: IMPHY011923

Phytochemical name: Erucic acid

Synonymous chemical names:
erucic, erucic acid, erucic-acid

External chemical identifiers:
CID:5281116, ChEMBL:CHEMBL1173380, ChEBI:28792, ZINC:ZINC000008220981, FDASRS:075441GMF2, SureChEMBL:SCHEMBL5987, MolPort-003-933-468

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Chemical structure information

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

InChI:
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-

InChIKey:
DPUOLQHDNGRHBS-KTKRTIGZSA-N

DeepSMILES:
CCCCCCCC/C=CCCCCCCCCCCCC=O)O

Functional groups:
C/C=CC, 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: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Unsaturated fatty acids

NP-Likeness score: 0.725

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Chemical structure download