RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136219
RefMet name	Gulonic acid
Systematic name	(2R,3R,4S,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	38284 (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-KKQCNMDGSA-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 Gulonic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Gulonic acid
External Links
Pubchem CID	152304
ChEBI ID	87753
KEGG ID	C00800
HMDB ID	HMDB0003290
Chemspider ID	134243
MetaCyc ID	L-GULONATE
Spectral data for Gulonic acid standards
NP-MRD ID(NMR)	View NMR 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 Gulonic acid

Rxn ID	KEGG Reaction	Enzyme
R01481	L-Gulonate + NADP+ <=> D-Glucuronate + NADPH + H+	L-gulonate:NADP+ 6-oxidoreductase
R02640	L-Gulonate + NAD+ <=> 3-Dehydro-L-gulonate + NADH + H+	L-Gulonate:NAD+ 3-oxidoreductase
R02933	L-Gulono-1,4-lactone + H2O <=> L-Gulonate	L-Gulono-1,4-lactone lactonohydrolase

Table of KEGG human pathways containing Gulonic acid

Pathway ID	Human Pathway	# of reactions
hsa00040	Pentose and glucuronate interconversions	2
hsa00053	Ascorbate and aldarate metabolism	1