Showing metabocard for 4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid (BMDB0109666)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-05-05 15:49:29 UTC
Update Date2020-05-05 18:39:01 UTC
BMDB IDBMDB0109666
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid
Description4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-O-a-D-Galactopyranuronosyl-D-galacturonateGenerator
4-O-a-D-Galactopyranuronosyl-D-galacturonic acidGenerator
4-O-alpha-D-Galactopyranuronosyl-D-galacturonateGenerator
4-O-Α-D-galactopyranuronosyl-D-galacturonateGenerator
4-O-Α-D-galactopyranuronosyl-D-galacturonic acidGenerator
DigalacturonateHMDB, MeSH
Digalacturonic acidHMDB
6-[(2-Carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Digalacturonic acid, (D,alpha-D)-isomerMeSH
Sodium digalacturonateMeSH
O-(alpha-D-Galactopyranosyluronic acid)-(1-4)-alpha-D-galactopyranuronic acidMeSH
Chemical FormulaC12H18O13
Average Molecular Weight370.2635
Monoisotopic Molecular Weight370.074740662
IUPAC Name6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-[(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1OC(C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)
InChI KeyIGSYEZFZPOZFNC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • O-glucuronide
  • 1-o-glucuronide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Pyran
  • Oxane
  • Hydroxy acid
  • Secondary alcohol
  • Hemiacetal
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.8ALOGPS
logP-4.1ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)2.8ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area223.67 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.07 m³·mol⁻¹ChemAxon
Polarizability31.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
LiverDetected but not QuantifiedNot QuantifiedNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0039721
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019359
KNApSAcK IDNot Available
Chemspider ID3726961
KEGG Compound IDC02273
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4532283
PDB IDNot Available
ChEBI ID33809
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available