Summary

IMPPAT Phytochemical identifier: IMPHY012831

Phytochemical name: Monomethyl fumarate

Synonymous chemical names:
monomethyl fumarate

External chemical identifiers:
CID:5369209, ChEMBL:CHEMBL589586, ChEBI:167450, ZINC:ZINC000004416885, FDASRS:45IUB1PX8R, SureChEMBL:SCHEMBL60132, MolPort-002-472-973

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Chemical structure information

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

InChI:
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+

InChIKey:
NKHAVTQWNUWKEO-NSCUHMNNSA-N

DeepSMILES:
COC=O)/C=C/C=O)O

Functional groups:
COC(=O)/C=C/C(=O)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 acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.973

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Chemical structure download