Alpha-D-Galactose-1-Phosphate

Identification

Name
Alpha-D-Galactose-1-Phosphate
Accession Number
DB02317  (EXPT01595)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
2255-14-3
Weight
Average: 260.1358
Monoisotopic: 260.029718526
Chemical Formula
C6H13O9P
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Congenital Disorder of Glycosylation CDG-IIdDisease
Galactosemia IIIDisease
Amino Sugar and Nucleotide Sugar MetabolismMetabolic
D-Galactose Degradation (Leloir pathway)Metabolic
Nucleotide Sugars MetabolismMetabolic
Galactosemia II (GALK)Disease
Galactose MetabolismMetabolic
Starch and Sucrose MetabolismMetabolic
Galactose MetabolismMetabolic
Galactose MetabolismMetabolic
GLUT-1 Deficiency SyndromeDisease
Amino Sugar and Nucleotide Sugar Metabolism IIIMetabolic
Leloir Pathway Metabolic
Nucleotide Sugars MetabolismMetabolic
GalactosemiaDisease
Lactose SynthesisMetabolic
Galactitol and Galactonate DegradationMetabolic
Galactose Degradation/Leloir PathwayMetabolic
Amino Sugar and Nucleotide Sugar Metabolism IIMetabolic
Lactose SynthesisMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0000645
KEGG Compound
C00446
PubChem Compound
123912
PubChem Substance
46508735
ChemSpider
110443
ChEBI
17973
HET
GL1
PDB Entries
1z4n / 1z4o

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9240000000-4057005941a73b47e92b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9240000000-2b520b8d7520453613e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9100000000-adafd3ed58bf5371e4a1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6s-9480000000-6d21f499da6e13bbe38d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9110000000-68aeffe1ebca2d4d4362
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-dfc211275bafe42581ae
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Hexose monosaccharide / Monosaccharide phosphate / Monoalkyl phosphate / Organic phosphoric acid derivative / Oxane / Alkyl phosphate / Phosphoric acid ester / Secondary alcohol / Oxacycle / Organoheterocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
D-galactopyranose 1-phosphate, alpha-D-hexose 1-phosphate (CHEBI:17973)

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:15