RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155944
RefMet name	Gluconic acid
Systematic name	(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Synonyms	PubChem Synonyms
Exact mass	196.058305 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C6H12O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37337 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
InChIKey	RGHNJXZEOKUKBD-SQOUGZDYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Sugar acids
Distribution of Gluconic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Gluconic acid
External Links
Pubchem CID	10690
ChEBI ID	33198
KEGG ID	C00257
HMDB ID	HMDB0000625
Chemspider ID	10240
MetaCyc ID	GLUCONATE
EPA CompTox	DTXCID6022000
Spectral data for Gluconic acid standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Gluconic acid

Rxn ID	KEGG Reaction	Enzyme
R01519	D-Glucono-1,5-lactone + H2O <=> D-Gluconic acid	D-Glucono-1,5-lactone lactonohydrolase
R01737	ATP + D-Gluconic acid <=> ADP + 6-Phospho-D-gluconate	ATP:D-Gluconate 6-phosphotransferase

Table of KEGG human pathways containing Gluconic acid

Pathway ID	Human Pathway	# of reactions
hsa00030	Pentose phosphate pathway	2
hsa01200	Carbon metabolism	2