Summary

IMPPAT Phytochemical identifier: IMPHY004297

Phytochemical name: 12-Hydroxyoctadecanoic acid

Synonymous chemical names:
12-hydroxy-octadecanoic-acid

External chemical identifiers:
CID:7789, ChEMBL:CHEMBL292352, ChEBI:85208, FDASRS:933ANU3H2S, SureChEMBL:SCHEMBL17773, MolPort-003-928-016

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Chemical structure information

SMILES:
CCCCCCC(CCCCCCCCCCC(=O)O)O

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

InChIKey:
ULQISTXYYBZJSJ-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