Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201493
Common Name:	2-O-Methylascorbic acid
Systematic Name:	(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-methoxy-2H-furan-5-one
RefMet Name:	2-O-Methylascorbic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	190.0477 (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:	C7H10O6
InChIKey:	JBXPKMHATRSERD-WVZVXSGGSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Dihydrofurans
ClassyFire subclass:	Furanones
ClassyFire direct parent:	Butenolides
SMILES:	COC1=C([C@@H]([C@H](CO)O)OC1=O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	54726398
HMDB ID:	HMDB0240294

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