Summary

IMPPAT Phytochemical identifier: IMPHY001858

Phytochemical name: Levulinic acid

Synonymous chemical names:
levulinic acid

External chemical identifiers:
CID:11579, ChEMBL:CHEMBL1235931, ChEBI:45630, ZINC:ZINC000000586584, FDASRS:RYX5QG61EI, SureChEMBL:SCHEMBL20868, MolPort-000-871-621

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Chemical structure information

SMILES:
CC(=O)CCC(=O)O

InChI:
InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

InChIKey:
JOOXCMJARBKPKM-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCC=O)O

Functional groups:
CC(=O)O, CC(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 Classifier Class: Oxo fatty acids

NP-Likeness score: 0.785

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Chemical structure download