Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002797

Phytochemical name: Petroselinic acid

Synonymous chemical names:
Petroselinic acid, petroselinic-acid, 6-octadecenoic acid, (z)-, petroselinic acid, Petroselenic acid

External chemical identifiers:
CID:CID_5281125, ChEMBL:CHEMBL3139878, ChEBI:CHEBI:28194, ZINC:ZINC000008221028, FDASRS:3A10DOC461, SureChEMBL:SCHEMBL93332, MolPort-003-959-363

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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-SEYXRHQNSA-N

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

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

Link to spectral information:
MSBNK-Antwerp_Univ-METOX_N108126_9C9C, MSBNK-Antwerp_Univ-METOX_N108126_9CB7, MSBNK-Antwerp_Univ-METOX_N108126_B8BB

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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