NAV

Alpha-D-Galactose-1-Phosphate

Identification

Generic Name
Alpha-D-Galactose-1-Phosphate
DrugBank Accession Number
DB02317
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 260.1358
Monoisotopic: 260.029718526
Chemical Formula
C6H13O9P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-phosphoglucomutaseNot AvailableLactococcus lactis subsp. lactis (strain IL1403)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
PathwayCategory
Galactose MetabolismMetabolic
Lactose SynthesisMetabolic
GalactosemiaDisease
Galactosemia II (GALK)Disease
GLUT-1 Deficiency SyndromeDisease
Nucleotide Sugars MetabolismMetabolic
Galactosemia IIIDisease
Congenital Disorder of Glycosylation CDG-IIdDisease
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound 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
Hexoses / Monoalkyl phosphates / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Hexose monosaccharide / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide / Organic phosphoric acid derivative / Organoheterocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
D-galactopyranose 1-phosphate, alpha-D-hexose 1-phosphate (CHEBI:17973)
Affected organisms
Not Available

Chemical Identifiers

UNII
4Z9Z6N3GH4
CAS number
2255-14-3
InChI Key
HXXFSFRBOHSIMQ-FPRJBGLDSA-N
InChI
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
IUPAC Name
{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
SMILES
OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0000645
KEGG Compound
C00446
PubChem Compound
123912
PubChem Substance
46508735
ChemSpider
110443
ChEBI
17973
ZINC
ZINC000004096092
PDBe Ligand
GL1
PDB Entries
1z4n / 1z4o

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility32.3 mg/mLALOGPS
logP-2ALOGPS
logP-3.1Chemaxon
logS-0.91ALOGPS
pKa (Strongest Acidic)1.16Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area156.91 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity46.8 m3·mol-1Chemaxon
Polarizability20.62 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9872
Blood Brain Barrier+0.8276
Caco-2 permeable-0.7291
P-glycoprotein substrateNon-substrate0.6877
P-glycoprotein inhibitor INon-inhibitor0.8008
P-glycoprotein inhibitor IINon-inhibitor0.99
Renal organic cation transporterNon-inhibitor0.909
CYP450 2C9 substrateNon-substrate0.7999
CYP450 2D6 substrateNon-substrate0.8332
CYP450 3A4 substrateNon-substrate0.5878
CYP450 1A2 substrateNon-inhibitor0.917
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9231
CYP450 2C19 inhibitorNon-inhibitor0.9026
CYP450 3A4 inhibitorNon-inhibitor0.9692
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9751
Ames testNon AMES toxic0.7654
CarcinogenicityNon-carcinogens0.917
BiodegradationReady biodegradable0.7227
Rat acute toxicity2.0534 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9038
hERG inhibition (predictor II)Non-inhibitor0.8874
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9110000000-ee60e23a7f8053dae6d3
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004i-9030000000-7fff706c8ccfa4e8ee82
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-004i-9030000000-7ea4c16f3c1f90045b95
MS/MS Spectrum - , negativeLC-MS/MSsplash10-0002-9000000000-d23bc07bd7bdf7ddce46
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-85eb096d13ba66eaac0e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1090000000-5c96df6e72c8ed24c86e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-9694cf2e1dd12150e8b9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0910000000-55cee370864c41021eee
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-9d5de82f7bfd218c02bb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9600000000-278646b804d249042985
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.1842446
predicted
DarkChem Lite v0.1.0
[M-H]-156.6993446
predicted
DarkChem Lite v0.1.0
[M-H]-155.8434446
predicted
DarkChem Lite v0.1.0
[M-H]-140.81091
predicted
DeepCCS 1.0 (2019)
[M+H]+157.7136446
predicted
DarkChem Lite v0.1.0
[M+H]+155.7744446
predicted
DarkChem Lite v0.1.0
[M+H]+155.9257446
predicted
DarkChem Lite v0.1.0
[M+H]+143.20647
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.8340446
predicted
DarkChem Lite v0.1.0
[M+Na]+155.8899446
predicted
DarkChem Lite v0.1.0
[M+Na]+155.1324446
predicted
DarkChem Lite v0.1.0
[M+Na]+150.3163
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-phosphoglucomutase
Kind
Protein
Organism
Lactococcus lactis subsp. lactis (strain IL1403)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Catalyzes the interconversion of D-glucose 1-phosphate (G1P) and D-glucose 6-phosphate (G6P), forming beta-D-glucose 1,6-(bis)phosphate (beta-G16P) as an intermediate. The beta-phosphoglucomutase (...
Gene Name
pgmB
Uniprot ID
P71447
Uniprot Name
Beta-phosphoglucomutase
Molecular Weight
24208.37 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14