Summary

IMPPAT Phytochemical identifier: IMPHY017373

Phytochemical name: Ethyl fumarate

Synonymous chemical names:
monoethyl fumarate

External chemical identifiers:
CID:5358902, ChEMBL:CHEMBL1771637, ZINC:ZINC000003861006, FDASRS:Y3W849NG2N, SureChEMBL:SCHEMBL141140, MolPort-000-900-718

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Chemical structure information

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

InChI:
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+

InChIKey:
XLYMOEINVGRTEX-ONEGZZNKSA-N

DeepSMILES:
CCOC=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: 0.507

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Chemical structure download