Summary

IMPPAT Phytochemical identifier: IMPHY017232

Phytochemical name: Diethyl malate

Synonymous chemical names:
diethyl malate

External chemical identifiers:
CID:24197, ChEMBL:CHEMBL3305989, ChEBI:87368, FDASRS:59W97T99HI, SureChEMBL:SCHEMBL122314, MolPort-002-131-362

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Chemical structure information

SMILES:
CCOC(=O)CC(C(=O)OCC)O

InChI:
InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

InChIKey:
VKNUORWMCINMRB-UHFFFAOYSA-N

DeepSMILES:
CCOC=O)CCC=O)OCC))))O

Functional groups:
CO, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Beta hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.688

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Chemical structure download