Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38284
Common Name:	Gulonic acid
Systematic Name:	(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
RefMet Name:	Gulonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	196.0583 (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:	C6H12O7
InChIKey:	RGHNJXZEOKUKBD-KKQCNMDGSA-N
ClassyFire superclass:	Organic acids and derivatives [C0000264]
ClassyFire class:	Hydroxy acids and derivatives [C0000472]
ClassyFire subclass:	Medium-chain hydroxy acids and derivatives [C0000299]
ClassyFire direct parent:	Medium-chain hydroxy acids and derivatives [C0000299]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)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