Record Information
Version1.0
Creation date2010-04-08 22:13:07 UTC
Update date2019-11-26 03:14:55 UTC
Primary IDFDB017473
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-O-alpha-D-Galactopyranosylcalystegine B2
Description4-O-alpha-D-Galactopyranosylcalystegine B2 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-O-alpha-D-Galactopyranosylcalystegine B2 has been detected, but not quantified in, fruits. This could make 4-O-alpha-D-galactopyranosylcalystegine B2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-O-alpha-D-Galactopyranosylcalystegine B2.
CAS NumberNot Available
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility445 g/LALOGPS
logP-2.5ALOGPS
logP-3.9ChemAxon
logS0.12ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)8.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area172.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.48 m³·mol⁻¹ChemAxon
Polarizability32.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H23NO9
IUPAC name4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol
InChI IdentifierInChI=1S/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2
InChI KeyIWKGAFMTKIYREN-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2C3CCC(O)(N3)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight337.323
Monoisotopic Molecular Weight337.137281339
Classification
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • Hexose monosaccharide
  • O-glycosyl compound
  • Tropane alkaloid
  • Monosaccharide
  • Oxane
  • Piperidine
  • Pyrrolidine
  • Cyclic alcohol
  • Secondary alcohol
  • Hemiaminal
  • Oxacycle
  • Secondary amine
  • Azacycle
  • Polyol
  • Organoheterocyclic compound
  • Alkanolamine
  • Secondary aliphatic amine
  • Acetal
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-O-alpha-D-Galactopyranosylcalystegine B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001r-9524000000-56c404fde0ca6793bd16Spectrum
Predicted GC-MS4-O-alpha-D-Galactopyranosylcalystegine B2, 5 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-1422009000-fb28967b65aa02dc86ceSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranosylcalystegine B2, TBDMS_3_55, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranosylcalystegine B2, TBDMS_4_51, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranosylcalystegine B2, TBDMS_4_59, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranosylcalystegine B2, TBDMS_4_65, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranosylcalystegine B2, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-O-alpha-D-Galactopyranosylcalystegine B2, "4-O-alpha-D-Galactopyranosylcalystegine B2,3TBDMS,#55" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-0905000000-c18ece4fac6817ebfb2d2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0900000000-50e421e42d9f97f77afe2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-4900000000-61eb6afa36ca75b4a6022015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0079-1719000000-e90ed39e97b46d287c622015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1901000000-724d190d9bf4f3d39bfd2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06zc-7900000000-ab379f4daca0b8ddf06e2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-2592bfd72c2f47acdd282021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-2439000000-e18865a8964924581aa92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-7920000000-4070c952bbd1fe9ba4002021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0309000000-b20e9028766ba1dca0e92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-1922000000-27767aa37ba18ad3462f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bs-9611000000-aa78e0c9b108dc3f80042021-09-22View 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 IDHMDB38228
CRC / DFC (Dictionary of Food Compounds) IDLDJ80-A:KYC34-M
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
No data available in table
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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