Summary

IMPPAT Phytochemical identifier: IMPHY013816

Phytochemical name: 9-Octadecynoic acid

Synonymous chemical names:
octadec-9-ynoic acid, stearolic acid

External chemical identifiers:
CID:68167, ChEMBL:CHEMBL482804, ChEBI:28801, ZINC:ZINC000008221125, SureChEMBL:SCHEMBL196385, MolPort-001-742-497

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Chemical structure information

SMILES:
CCCCCCCCC#CCCCCCCCC(=O)O

InChI:
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)

InChIKey:
RGTIBVZDHOMOKC-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCC#CCCCCCCCC=O)O

Functional groups:
CC#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 acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.658

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Chemical structure download