Summary

IMPPAT Phytochemical identifier: IMPHY011798

Phytochemical name: Petroselaidic acid

Synonymous chemical names:
6-octadecenoic, 6-octadecenoic acid, petroselaidic acid

External chemical identifiers:
CID:5282754, ChEBI:30829, ZINC:ZINC000032787113, SureChEMBL:SCHEMBL417062, MolPort-046-426-181

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Chemical structure information

SMILES:
CCCCCCCCCCC/C=C/CCCCC(=O)O

InChI:
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12+

InChIKey:
CNVZJPUDSLNTQU-OUKQBFOZSA-N

DeepSMILES:
CCCCCCCCCCC/C=C/CCCCC=O)O

Functional groups:
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: 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: 0.869

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Chemical structure download