Metabolomics Structure Database

 
MW REGNO: 1669
Common Name:(S)-Methylmalonic acid semialdehyde
Systematic Name:2S-methyl-3-oxo-propanoic acid
RefMet Name:(S)-Methylmalonic acid semialdehyde
Synonyms: [PubChem Synonyms]
Exact Mass:
102.0317 (neutral)    Calculate m/z:
Formula:C4H6O3
InChIKey:VOKUMXABRRXHAR-VKHMYHEASA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Oxo fatty acids [FA0106]
SMILES:C[C@@H](C=O)C(=O)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5462303
LIPID MAPS ID:LMFA01060190
CHEBI ID:27821
HMDB ID:HMDB0002217
KEGG ID:C06002
Chemspider ID:4575365
METLIN ID:6553
MetaCyc ID:CH3-MALONATE-S-ALD

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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