Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37337
Common Name:	Gluconic acid
Systematic Name:	(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
RefMet Name:	Gluconic 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-SQOUGZDYSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Sugar acids and derivatives [C0000215]
Massbank 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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10690
CHEBI ID:	33198
HMDB ID:	HMDB0000625
KEGG ID:	C00257
Chemspider ID:	10240
METLIN ID:	345
BMRB ID:	bmse000084
MetaCyc ID:	GLUCONATE
NP-MRD ID(NMR):	NP0001332
EPA CompTox DB:	DTXCID6022000
Plant Metabolite Hub(Pmhub):	MS000000861

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