Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000398

Phytochemical name: Erucic acid

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

External chemical identifiers:
CID:CID_5281116, ChEMBL:CHEMBL1173380, ChEBI:CHEBI:28792, ZINC:ZINC000008220981, FDASRS:075441GMF2, SureChEMBL:SCHEMBL5987, MolPort-003-933-468

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Chemical structure information

SMILES:
CCCCCCCC/C=C\CCCCCCCCCCCC(=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=C\CCCCCCCCCCCC=O)O

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

Link to spectral information:
MSBNK-Antwerp_Univ-METOX_N104626_9CB7, MSBNK-Antwerp_Univ-METOX_N104626_B8BB, MSBNK-Antwerp_Univ-METOX_N104626_9C9C

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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