Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37159
Common Name:	Sorbitol
Systematic Name:	(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
RefMet Name:	Sorbitol
Synonyms:	[PubChem Synonyms]
Exact Mass:	182.0790 (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:	C6H14O6
InChIKey:	FBPFZTCFMRRESA-JGWLITMVSA-N
ClassyFire superclass:	Organic oxygen compounds [C0004603]
ClassyFire class:	Organooxygen compounds [C0000323]
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:	Sugar alcohols [C0002210]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5780
CHEBI ID:	17924
HMDB ID:	HMDB0000247
KEGG ID:	C00794
Chemspider ID:	5576
METLIN ID:	143
BMRB ID:	bmse001007
MetaCyc ID:	SORBITOL
NP-MRD ID(NMR):	NP0001099

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	5
van der Waals Molecular volume:	165.10 Å3 molecule-1
Toplogical Polar Sufrace Area:	121.38 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	6
logP:	-1.87
Molar Refractivity:	41.23
Fraction sp3 Carbons:	1.00
sp3 Carbons:	6

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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