Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:30:38 UTC
Update Date2022-03-07 02:55:41 UTC
HMDB IDHMDB0038228
Secondary Accession Numbers
  • HMDB38228
Metabolite Identification
Common 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.
Structure
Thumb
Synonyms
ValueSource
4-O-a-D-Galactopyranosylcalystegine b2Generator
4-O-Α-D-galactopyranosylcalystegine b2Generator
Chemical FormulaC13H23NO9
Average Molecular Weight337.323
Monoisotopic Molecular Weight337.137281339
IUPAC Name4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol
Traditional Name4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-azabicyclo[3.2.1]octane-1,2,3-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2C3CCC(O)(N3)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=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
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017473
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75092867
PDB IDNot Available
ChEBI ID168961
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .