Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50524
Common Name:	Monodehydro-L-ascorbic acid
Systematic Name:	[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl
Synonyms:	[PubChem Synonyms]
Exact Mass:	175.0243 (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:	C6H7O6
InChIKey:	LHFJOBMTAJJOTB-JLAZNSOCSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dihydrofurans [C0001983]
ClassyFire subclass:	Furanones [C0001982]
ClassyFire direct parent:	Furanones [C0001982]
SMILES:	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)[O])O)O
Studies:	-

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PubChem CID:	5483640
CHEBI ID:	16504
MetaCyc ID:	CPD-318

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