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Showing Compound 4-O-alpha-D-Galactopyranuronosyl-D-galactose (FDB019364)

Record Information
Version1.0
Creation date2010-04-08 22:14:18 UTC
Update date2018-05-29 01:41:40 UTC
Primary IDFDB019364
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-O-alpha-D-Galactopyranuronosyl-D-galactose
Description4-O-alpha-D-Glucopyranuronosyl-D-galactose 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-Glucopyranuronosyl-D-galactose.
CAS Number14402-41-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility275 g/LALOGPS
logP-2.8ALOGPS
logP-4.4ChemAxon
logS-0.11ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area206.6 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.2 m³·mol⁻¹ChemAxon
Polarizability31.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H20O12
IUPAC name3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid
InChI IdentifierInChI=1S/C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)
InChI KeyKJBWXIYXECDDOT-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O
Average Molecular Weight356.28
Monoisotopic Molecular Weight356.095476104
Classification
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
  • 1-o-glucuronide
  • O-glucuronide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Hydroxy acid
  • Pyran
  • Oxane
  • Secondary alcohol
  • Hemiacetal
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Acetal
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002r-6397000000-d25d90c5c9d2eb2dc9c8Spectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0059-8400139000-b3b0a19f05b1486b317fSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, TMS_5_34, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, TMS_6_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, TMS_6_19, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, TMS_6_21, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, TMS_7_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, TMS_7_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, TMS_7_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranuronosyl-D-galactose, "4-O-alpha-D-Glucopyranuronosyl-D-galactose,5TMS,#34" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06s9-0908000000-bae4a5f3c51cf5b114d82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0901000000-de9ef8580b890ff27be22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2900000000-2070fe34be978bd520052015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06s9-0908000000-bae4a5f3c51cf5b114d82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-0901000000-de9ef8580b890ff27be22015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-2900000000-2070fe34be978bd520052015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0639000000-fe0d447f82e16a405b142015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ti-2912000000-7c0294e3a680d27fd6422015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fv-4900000000-6a181bfcea10961045af2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0639000000-fe0d447f82e16a405b142015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ti-2912000000-7c0294e3a680d27fd6422015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fv-4900000000-6a181bfcea10961045af2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-1c9c859000d2fb4eafdc2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-4954000000-3432384f4adfd5c658652021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9740000000-d8b05134b4b5285547a82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-5613bb70491a914fa5522021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08gr-1912000000-c41a9924731f43c122c52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9720000000-9a3b14f6737c8ad176c02021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39724
CRC / DFC (Dictionary of Food Compounds) IDLXB55-S:LXB55-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference