Summary

IMPPAT Phytochemical identifier: IMPHY005213

Phytochemical name: Monomethylfumarate

Synonymous chemical names:
fumaric-acid-monomethylester

External chemical identifiers:
CID:21721168

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Chemical structure information

SMILES:
[O-]C(=O)/C=C/C(=O)OC

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

InChIKey:
NKHAVTQWNUWKEO-NSCUHMNNSA-M

DeepSMILES:
[O-]C=O)/C=C/C=O)OC

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: 0.434

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Chemical structure download