Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	166274
Common Name:	L-Ascorbate
Systematic Name:	ascorbate
Synonyms:	[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:	TYQCGQRIZGCHNB-JLAZNSOCSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Dihydrofurans [C0001983]
ClassyFire subclass:	Furanones [C0001982]
ClassyFire direct parent:	Furanones
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@@H]([C@@H]1C(=O)C(=C(O)O1)O)O)O
Studies:	Available studies(via PubChem CID)

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Calculated physicochemical properties:

No data available

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