Summary

IMPPAT Phytochemical identifier: IMPHY017684

Phytochemical name: Methyl levulinate

Synonymous chemical names:
methyl levulinate

External chemical identifiers:
CID:69354, ChEBI:173521, ZINC:ZINC000001615347, FDASRS:3Q95S830W6, SureChEMBL:SCHEMBL134985, MolPort-003-937-755

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Chemical structure information

SMILES:
COC(=O)CCC(=O)C

InChI:
InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3

InChIKey:
UAGJVSRUFNSIHR-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCC=O)C

Functional groups:
CC(C)=O, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Keto acids and derivatives

ClassyFire Subclass: Gamma-keto acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP-Likeness score: 0.438

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Chemical structure download