Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014535

Phytochemical name: Citramalic acid

Synonymous chemical names:
2-methyl-malic-acid

External chemical identifiers:
CID:CID_1081, ChEBI:CHEBI:15584, FDASRS:FGC721P65H, SureChEMBL:SCHEMBL61203, MolPort-003-910-433

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Chemical structure information

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

InChI:
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)

InChIKey:
XFTRTWQBIOMVPK-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCC=O)O))O)C

Functional groups:
CC(=O)O, CO

Link to spectral information:
MSBNK-MetaboLights-ML002851

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty Acids and Conjugates

NP Classifier Class: Hydroxy fatty acids

NP-Likeness score: 1.338

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Chemical structure download