Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010094

Phytochemical name: Methylglyoxal

Synonymous chemical names:
methylglyoxal

External chemical identifiers:
CID:CID_880, ChEMBL:CHEMBL170721, ChEBI:CHEBI:17158, ZINC:ZINC000001532681, FDASRS:722KLD7415, SureChEMBL:SCHEMBL47032, MolPort-001-769-006

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Chemical structure information

SMILES:
O=CC(=O)C

InChI:
InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

InChIKey:
AIJULSRZWUXGPQ-UHFFFAOYSA-N

DeepSMILES:
O=CC=O)C

Functional groups:
CC(=O)C=O

Link to spectral information:
MSBNK-EPA-ENTACT_AGILENT000394, MSBNK-EPA-ENTACT_AGILENT000395, MSBNK-EPA-ENTACT_AGILENT000396, MSBNK-RIKEN_ReSpect-PS056001

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Fatty aldehydes, Oxygenated hydrocarbons

NP-Likeness score: 1.085

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Chemical structure download