Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51531
Common Name:	L-dehydroascorbic acid
Systematic Name:	(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione
RefMet Name:	L-Dehydroascorbic acid
Synonyms:	DHAA; L-threo-2,3-hexodiulosonic acid, gamma-lactone; L-threo-hexo-2,3-diulosono-1,4-lactone; dehydro-L-ascorbic acid; dehydroascorbic acid; oxidized ascorbic acid; oxidized vitamin C [PubChem Synonyms]
Exact Mass:	174.0164 (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:	C6H6O6
InChIKey:	SBJKKFFYIZUCET-JLAZNSOCSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Gamma butyrolactones [C0001245]
ClassyFire direct parent:	Gamma butyrolactones [C0001245]
SMILES:	C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O
Studies:	Available studies (via RefMet name)

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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