Summary

IMPPAT Phytochemical identifier: IMPHY000798

Phytochemical name: 9,10,13-Trihydroxystearic acid

Synonymous chemical names:
9,10,13-trihydroxyoctadecanoic acid

External chemical identifiers:
CID:45359277, ChEBI:156190, SureChEMBL:SCHEMBL1143945

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Chemical structure information

SMILES:
CCCCCC(CCC(C(CCCCCCCC(=O)O)O)O)O

InChI:
InChI=1S/C18H36O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)

InChIKey:
CDWBHGXGXFTKRD-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)O)))))))))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: Fatty Acids and Conjugates, Octadecanoids

NP Classifier Class: Hydroxy fatty acids, Other Octadecanoids

NP-Likeness score: 1.306

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Chemical structure download