ChemFOnt: Showing chemical card for UDP-alpha-D-galactose (CFc000284043)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:51 UTC

Chemfont ID

CFc000284043

Molecule Identification

Common Name

UDP-alpha-D-galactose

Definition

Udp-alpha-d-galactose is a member of the class of compounds known as pyrimidine nucleotide sugars. Pyrimidine nucleotide sugars are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Udp-alpha-d-galactose is soluble (in water) and a moderately acidic compound (based on its pKa). Udp-alpha-d-galactose can be found in a number of food items such as hard wheat, sourdough, common pea, and mango, which makes udp-alpha-d-galactose a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[3,4-Dihydroxy-5-({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl phosphonato]oxy}methyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-olic acid	Generator

Chemical Formula

C₁₅H₂₂N₂O₁₇P₂

Average Molecular Weight

564.287

Monoisotopic Molecular Weight

564.040468412

IUPAC Name

[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate

Traditional Name

[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxyphosphonate

CAS Registry Number

2956-16-3

SMILES

OCC1OC(OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=CC(=O)NC2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-2

InChI Key

HSCJRCZFDFQWRP-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Pyrimidone
Hydropyrimidine
Monosaccharide
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Lactam
Urea
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organic nitrogen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic anion
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a UDP-sugar (UDP-GALACTOSE )
a β-D-galactoside (UDP-GALACTOSE )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	34.9 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	297.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.21 m³·mol⁻¹	ChemAxon
Polarizability	45.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0304527

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031242

KNApSAcK ID

Not Available

Chemspider ID

3718490

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4523445

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for UDP-alpha-D-galactose (CFc000284043)

MOL for CFc000284043 (UDP-alpha-D-galactose)

3D MOL for CFc000284043 (UDP-alpha-D-galactose)

3D SDF for CFc000284043 (UDP-alpha-D-galactose)

3D-SDF for CFc000284043 (UDP-alpha-D-galactose)

PDB for CFc000284043 (UDP-alpha-D-galactose)

3D PDB for CFc000284043 (UDP-alpha-D-galactose)

SMILES for CFc000284043 (UDP-alpha-D-galactose)

INCHI for CFc000284043 (UDP-alpha-D-galactose)

Structure for CFc000284043 (UDP-alpha-D-galactose)

3D Structure for CFc000284043 (UDP-alpha-D-galactose)