Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46879
Common Name:	Hydroxypropanedioic acid
Systematic Name:	2-hydroxypropanedioic acid
RefMet Name:	Hydroxypropanedioic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	120.0059 (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:	C3H4O5
InChIKey:	ROBFUDYVXSDBQM-UHFFFAOYSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:	Dicarboxylic acids and derivatives [C0000346]
ClassyFire direct parent:	Dicarboxylic acids and derivatives [C0000346]
MoNA MS spectra:	View MS spectra
SMILES:	C(C(=O)O)(C(=O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	45
CHEBI ID:	16513
HMDB ID:	HMDB0035227
KEGG ID:	C02287
Chemspider ID:	44
Plant Metabolite Hub(Pmhub):	MS000009658

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