Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51926
Common Name:	L-citramalic acid
Systematic Name:	(2S)-2-hydroxy-2-methylbutanedioic acid
RefMet Name:	Citramalic acid
Synonyms:	(2S)-2-hydroxy-2-methylsuccinic acid [PubChem Synonyms]
Exact Mass:	148.0372 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C5H8O5
InChIKey:	XFTRTWQBIOMVPK-YFKPBYRVSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
Massbank MS spectra:	View MS spectra
SMILES:	C[C@](CC(=O)O)(C(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	441696
CHEBI ID:	29003
HMDB ID:	HMDB0000426
KEGG ID:	C00815
Plant Metabolite Hub(Pmhub):	MS000008514

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