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Record Information
Version	2.0
Creation Date	2012-08-09 09:25:10 -0600
Update Date	2015-06-03 17:21:40 -0600
Secondary Accession Numbers	ECMDB21504
Identification
Name:	6-Phospho-beta-D-glucosyl-(1,4)-D-glucose
Description	6-phospho-beta-D-glucosyl-(1,4)-D-glucose is a member of the chemical class known as Dihexoses. These are disaccharides containing two hexose carbohydrates.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xaa255350> Close
Synonyms:	4-O-(6-O-phosphono-b-D-Glucopyranosyl)-b-D-glucopyranose 4-O-(6-O-Phosphono-beta-D-glucopyranosyl)-beta-D-glucopyranose 4-O-(6-O-phosphono-β-D-Glucopyranosyl)-β-D-glucopyranose 6-O-phosphono-b-D-Glucopyranosyl-(1Right4)-b-D-glucopyranose 6-O-Phosphono-beta-D-glucopyranosyl-(1right4)-beta-D-glucopyranose 6-O-phosphono-β-D-Glucopyranosyl-(1Right4)-β-D-glucopyranose 6-phospho-b-D-Glucosyl-(1,4)-D-glucose 6-Phospho-beta-D-glucosyl-(1,4)-D-glucose 6-phospho-β-D-Glucosyl-(1,4)-D-glucose Cellobiose 6-phosphate Cellobiose 6-phosphoric acid
Chemical Formula:	C12H23O14P
Weight:	Average: 422.2764 Monoisotopic: 422.082541956
InChI Key:	ITPHOIFCAFNCLL-QRZGKKJRSA-N
InChI:	InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1
CAS number:	Not Available
IUPAC Name:	{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
Traditional IUPAC Name:	[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl]methoxyphosphonic acid
SMILES:	[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.
Kingdom	Organic compounds
Super Class	Organic oxygen compounds
Class	Organooxygen compounds
Sub Class	Carbohydrates and carbohydrate conjugates
Direct Parent	Disaccharide phosphates
Alternative Parents	O-glycosyl compounds Monoalkyl phosphates Oxanes Secondary alcohols Hemiacetals Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
Substituents	Disaccharide phosphate Glycosyl compound O-glycosyl compound Monoalkyl phosphate Organic phosphoric acid derivative Oxane Phosphoric acid ester Alkyl phosphate Hemiacetal Secondary alcohol Polyol Acetal Oxacycle Organoheterocyclic compound Alcohol Hydrocarbon derivative Primary alcohol Organic oxide Aliphatic heteromonocyclic compound
Molecular Framework	Aliphatic heteromonocyclic compounds
External Descriptors	6-phospho-beta-D-glucosyl-(1->4)-D-glucose (CHEBI:2233 )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 40.7 g/L ALOGPS logP -2.4 ALOGPS logP -4.8 ChemAxon logS -1 ALOGPS pKa (Strongest Acidic) 1.22 ChemAxon pKa (Strongest Basic) -3.6 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 13 ChemAxon Hydrogen Donor Count 9 ChemAxon Polar Surface Area 236.06 Ų ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 79.21 m³·mol⁻¹ ChemAxon Polarizability 35.7 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	6-Phospho-beta-D-glucosyl-(1,4)-D-glucose + Water > D-Glucose + Glucose 6-phosphate
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_2_18) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-08n9-0902500000-b67f737a4a61476245c9 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03e9-1900000000-6b9e43fb6a7ba155cce8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-03e9-1900000000-23a1f23a5ac78392918e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-00b9-9634800000-7dc62f0a531f731360bb View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-004i-9300000000-89ae5f03d5f8e22417d2 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-004i-9100000000-d86f9a65f1c247ebc70b View in MoNA MS Mass Spectrum (Electron Ionization) Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	van der Werf, M. J., Overkamp, K. M., Muilwijk, B., Coulier, L., Hankemeier, T. (2007). "Microbial metabolomics: toward a platform with full metabolome coverage." Anal Biochem 370:17-25. Pubmed: 17765195
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 2233 HMDB ID Not Available Pubchem Compound ID 440376 Kegg ID C04534 ChemSpider ID 389331 Wikipedia ID Not Available BioCyc ID Not Available

Enzymes