Summary

IMPPAT Phytochemical identifier: IMPHY010940

Phytochemical name: (9S,10S)-9,10-dihydroxystearic acid

Synonymous chemical names:
9,10-dihydroxy-stearic acid, 9,10-dihydroxystearic acid, 9,10-dihydroxystearic-acid

External chemical identifiers:
CID:12235230, ChEBI:49254, ZINC:ZINC000030730192

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Chemical structure information

SMILES:
CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O

InChI:
InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/t16-,17-/m0/s1

InChIKey:
VACHUYIREGFMSP-IRXDYDNUSA-N

DeepSMILES:
CCCCCCCC[C@@H][C@H]CCCCCCCC=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: Octadecanoids

NP Classifier Class: Other Octadecanoids

NP-Likeness score: 0.809

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Chemical structure download