Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42577
Common Name:	Vitamin C
Systematic Name:	L-ascorbic acid
RefMet Name:	Vitamin C
Synonyms:	(5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2,5-dihydrofuran-2-one [PubChem Synonyms]
Exact Mass:	176.0321 (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:	C6H8O6
InChIKey:	CIWBSHSKHKDKBQ-JLAZNSOCSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Dihydrofurans [C0001983]
ClassyFire subclass:	Furanones [C0001982]
ClassyFire direct parent:	Butenolides [C0002223]
Massbank MS spectra:	View MS spectra
SMILES:	C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	54670067
CHEBI ID:	29073
HMDB ID:	HMDB0000044
KEGG ID:	C00072
Chemspider ID:	10189562
BMRB ID:	bmse000182
MetaCyc ID:	ASCORBATE
Plant Metabolite Hub(Pmhub):	MS000000285

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