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Human Metabolome Database Version 3.5

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Showing metabocard for UDP-D-galacturonate (HMDB12302)

Record Information
Version 3.5
Creation Date 2009-04-06 10:22:37 -0600
Update Date 2013-02-08 17:28:45 -0700
HMDB ID HMDB12302
Secondary Accession Numbers None
Metabolite Identification
Common Name UDP-D-galacturonate
Description UDP-D-galacturonate, the activated form of this sugar, is known to be formed by the 4-epimerization of UDP-D-glucuronate.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. UDP-D-Galacturonic acid
  2. Udpgalacturonate
Chemical Formula C15H22N2O18P2
Average Molecular Weight 580.2853
Monoisotopic Molecular Weight 580.034284934
IUPAC Name (2S,3R,4S,5R,6R)-6-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional IUPAC Name (2S,3R,4S,5R,6R)-6-[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number Not Available
SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O
InChI Identifier InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1
InChI Key HDYANYHVCAPMJV-GXNRKQDOSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Nucleosides, Nucleotides, and Analogues
Class Pyrimidine Nucleotides
Sub Class Pyrimidine Nucleotide Sugars
Other Descriptors
  • Aromatic Heteropolycyclic Compounds
  • Pyrimidine Ribonucleoside Diphosphates
Substituents
  • 1,2 Diol
  • Beta Hydroxy Acid
  • Carboxylic Acid
  • Disaccharide Phosphate
  • Glucuronic Acid Or Derivative
  • Glucuronide
  • Glycosyl Compound
  • Hydropyrimidine
  • Mixed Pentose/Hexose Disaccharide
  • N Glycosyl Compound
  • Organic Hypophosphite
  • Organic Phosphite
  • Organic Pyrophosphate
  • Oxane
  • Oxolane
  • Phosphoric Acid Ester
  • Pyrimidine
  • Pyrimidone
  • Saccharide
  • Secondary Alcohol
Direct Parent Pyrimidine Nucleotide Sugars
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 18.1 g/L ALOGPS
LogP -1.21 ALOGPS
LogP -4.7 ChemAxon
LogS -1.51 ALOGPS
pKa (strongest acidic) 1.72 ChemAxon
pKa (strongest basic) -3.7 ChemAxon
Hydrogen Acceptor Count 15 ChemAxon
Hydrogen Donor Count 9 ChemAxon
Polar Surface Area 308.61 A2 ChemAxon
Rotatable Bond Count 9 ChemAxon
Refractivity 106.32 ChemAxon
Polarizability 46.14 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -3 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB028925
KNApSAcK ID Not Available
Chemspider ID 21864803 Link_out
KEGG Compound ID C00617 Link_out
BioCyc ID UDP-D-GALACTURONATE Link_out
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB12302 Link_out
Metagene Link HMDB12302 Link_out
METLIN ID Not Available
PubChem Compound 15592253 Link_out
PDB ID UGB Link_out
ChEBI ID 16085 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available