Summary

IMPPAT Phytochemical identifier: IMPHY013316

Phytochemical name: (3S,12S)-3,12-Dihydroxyhexadecanoic acid methyl ester

Synonymous chemical names:
methyl 3,12-dihydroxyhexadecanoate

External chemical identifiers:
CID:21599740, ZINC:ZINC000013327122

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Chemical structure information

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

InChI:
InChI=1S/C17H34O4/c1-3-4-11-15(18)12-9-7-5-6-8-10-13-16(19)14-17(20)21-2/h15-16,18-19H,3-14H2,1-2H3/t15-,16-/m0/s1

InChIKey:
QCKVORHYNSSDNT-HOTGVXAUSA-N

DeepSMILES:
CCCC[C@@H]CCCCCCCC[C@@H]CC=O)OC))))O))))))))))O

Functional groups:
CO, COC(C)=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 alcohols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Hydroxy fatty acids

NP-Likeness score: 0.856

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Chemical structure download