Summary

IMPPAT Phytochemical identifier: IMPHY004295

Phytochemical name: 9-Hydroxyoctadecanoic acid

Synonymous chemical names:
9-hdyroxystearic acid, 9-hydroxystearic acid

External chemical identifiers:
CID:9570127, ChEMBL:CHEMBL1093742, ChEBI:136638, SureChEMBL:SCHEMBL465907

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Chemical structure information

SMILES:
CCCCCCCCCC(CCCCCCCC(=O)O)O

InChI:
InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)

InChIKey:
RKHXDCVAPIMDMG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)O)))))))))O

Functional groups:
CC(=O)O, CO

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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: Octadecanoids

NP Classifier Class: Other Octadecanoids

NP-Likeness score: 0.776

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Chemical structure download