RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0155940
RefMet name	Sorbitol
Systematic name	(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
Synonyms	PubChem Synonyms
Exact mass	182.079040 (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	C6H14O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37159 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKey	FBPFZTCFMRRESA-JGWLITMVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@H]([C@H]([C@@H]([C@H](CO)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 alcohols
Distribution of Sorbitol 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 Sorbitol
External Links
Pubchem CID	5780
ChEBI ID	17924
KEGG ID	C00794
HMDB ID	HMDB0000247
Chemspider ID	5576
MetaCyc ID	SORBITOL
EPA CompTox	DTXCID10208858
Spectral data for Sorbitol 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 Sorbitol

Rxn ID	KEGG Reaction	Enzyme
R00875	D-Sorbitol + NAD+ <=> D-Fructose + NADH + H+	D-Glucitol:NAD+ 2-oxidoreductase
R01787	D-Sorbitol + NADP+ <=> alpha-D-Glucose + NADPH + H+	D-Glucitol:NADP+ 1-oxidoreductase

Table of KEGG human pathways containing Sorbitol

Pathway ID	Human Pathway	# of reactions
hsa00051	Fructose and mannose metabolism	2
hsa00052	Galactose metabolism	1