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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:37 UTC
Update Date2022-03-07 02:55:51 UTC
HMDB IDHMDB0038626
Secondary Accession Numbers
  • HMDB38626
Metabolite Identification
Common NameXanthotoxol glucoside
DescriptionXanthotoxol glucoside belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Xanthotoxol glucoside has been detected, but not quantified in, fruits. This could make xanthotoxol glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Xanthotoxol glucoside.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H16O9
Average Molecular Weight364.3035
Monoisotopic Molecular Weight364.07943211
IUPAC Name9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H-furo[3,2-g]chromen-7-one
Traditional Name9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}furo[3,2-g]chromen-7-one
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2=C3OC(=O)C=CC3=CC3=C2OC=C3)C(O)C(O)C1O
InChI Identifier
InChI=1S/C17H16O9/c18-6-9-11(20)12(21)13(22)17(24-9)26-16-14-8(3-4-23-14)5-7-1-2-10(19)25-15(7)16/h1-5,9,11-13,17-18,20-22H,6H2
InChI KeyCXQMYXUCGMYFCD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassCoumarin glycosides
Direct ParentCoumarin glycosides
Alternative Parents
Substituents
  • Coumarin o-glycoside
  • Coumarin-8-o-glycoside
  • Phenolic glycoside
  • Furanocoumarin
  • Linear furanocoumarin
  • Psoralen
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Pyranone
  • Benzenoid
  • Monosaccharide
  • Pyran
  • Oxane
  • Furan
  • Heteroaromatic compound
  • Secondary alcohol
  • Lactone
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point219 - 220 °CNot 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 IDFDB018020
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13846551
PDB IDNot Available
ChEBI ID169700
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.. .