ContaminantDB: β-D-glucose 1-phosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 02:03:47 UTC

Update Date

2016-11-09 01:22:41 UTC

Accession Number

CHEM042466

Identification

Common Name

β-D-glucose 1-phosphate

Class

Small Molecule

Description

The beta-anomer of D-glucose 1-phosphate.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-O-Phosphono-beta-D-glucopyranose	ChEBI
1-Phospho-beta-D-glucopyranose	ChEBI
1-O-Phosphono-b-D-glucopyranose	Generator
1-O-Phosphono-β-D-glucopyranose	Generator
1-Phospho-b-D-glucopyranose	Generator
1-Phospho-β-D-glucopyranose	Generator
b-D-Glucose 1-phosphate	Generator
b-D-Glucose 1-phosphoric acid	Generator
beta-D-Glucose 1-phosphoric acid	Generator
Β-D-glucose 1-phosphate	Generator
Β-D-glucose 1-phosphoric acid	Generator
Glucose-1-phosphate, lead salt	MeSH
Glucose-1-phosphate, disodium salt	MeSH
Glucose-1-phosphate, disodium salt, (D-GLC)-isomer	MeSH
Glucose-1-phosphate, sodium salt, (D-GLC)-isomer	MeSH
Glucose-1-phosphate	MeSH
Glucose-1-phosphate, (D-GLC)-isomer	MeSH
Glucose-1-phosphate, (beta-D-GLC)-isomer	MeSH
alpha-Glucose-1-phosphate	MeSH
Glucose-1-phosphate, monocalcium salt	MeSH
beta-Glucose-1-phosphate	MeSH
Glucose-1-phosphate, dipotassium salt	MeSH
Glucose-1-phosphate, dipotassium salt, (D-GLC)-isomer	MeSH
Dol-P-GLC	MeSH
Dolichylglucose phosphate	MeSH
Glucosylphosphoryldolicholbeta-D-glucopyranose, 1-ester with dolichol dihydrogen phosphate	MeSH
Dolichol monophosphate glucose	MeSH
Dolichol-D-glucosylmonophosphate	MeSH
Dolichyl monophosphate glucose	MeSH
Glucosylphosphodolichol	MeSH

Chemical Formula

C₆H₁₃O₉P

Average Molecular Mass

260.136 g/mol

Monoisotopic Mass

260.030 g/mol

CAS Registry Number

Not Available

IUPAC Name

{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

Traditional Name

β-D-glucose 1-phosphate

SMILES

[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OP(O)(O)=O)[C@]1([H])O

InChI Identifier

InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1

InChI Key

HXXFSFRBOHSIMQ-DVKNGEFBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide phosphates

Alternative Parents

Substituents

Hexose monosaccharide
Monosaccharide phosphate
Monoalkyl phosphate
Organic phosphoric acid derivative
Oxane
Alkyl phosphate
Phosphoric acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-glucopyranose 1-phosphate (CHEBI:16218 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	32.3 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.8 m³·mol⁻¹	ChemAxon
Polarizability	20.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9240000000-d6ee97f6c2cc4c529090	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9240000000-06ae450e49c3ed95f599	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-983003b6233add18ea51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6s-9380000000-95d403c269465c6fe3ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9110000000-23bfc860bd8a296d442c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-dfc211275bafe42581ae	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

FDB031290

Phenol Explorer ID

Not Available

KNApSAcK ID

C00019553

BiGG ID

Not Available

BioCyc ID

CPD-448

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Glucose-1-phosphate

Chemspider ID

Not Available

ChEBI ID

16218

PubChem Compound ID

122250

Kegg Compound ID

C00663

YMDB ID

Not Available

ECMDB ID

ECMDB20124

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

β-D-glucose 1-phosphate (CHEM042466)

Structure for CHEM042466: β-D-glucose 1-phosphate