Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002624

Phytochemical name: Malonic acid

Synonymous chemical names:
malonic acid

External chemical identifiers:
CID:CID_867, ChEMBL:CHEMBL7942, ChEBI:CHEBI:30794, ZINC:ZINC000000895212, FDASRS:9KX7ZMG0MK, SureChEMBL:SCHEMBL336, MolPort-000-156-711

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Chemical structure information

SMILES:
OC(=O)CC(=O)O

InChI:
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

InChIKey:
OFOBLEOULBTSOW-UHFFFAOYSA-N

DeepSMILES:
OC=O)CC=O)O

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-Osaka_Univ-OUF00338, MSBNK-RIKEN_ReSpect-PS029201, MSBNK-RIKEN-PR010176, MSBNK-Keio_Univ-KO001337, MSBNK-Keio_Univ-KO001336, MSBNK-Keio_Univ-KO001335, MSBNK-Keio_Univ-KO001334, MSBNK-Keio_Univ-KO001333, MSBNK-GL_Sciences_Inc-GLS00142

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Dicarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Dicarboxylic acids

NP-Likeness score: 0.84

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Chemical structure download