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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:01:02 UTC
Update Date2022-03-07 02:56:36 UTC
HMDB IDHMDB0040470
Secondary Accession Numbers
  • HMDB40470
Metabolite Identification
Common Name5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside]
Description5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, 5-methyleriodictyol 7-[glucosyl-(1->4)-galactoside] is considered to be a flavonoid. 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside] has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and common buckwheats (Fagopyrum esculentum). This could make 5-methyleriodictyol 7-[glucosyl-(1->4)-galactoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methyleriodictyol 7-[glucosyl-(1->4)-galactoside].
Structure
Thumb
Synonyms
ValueSource
5-O-Methyleriodictyol 7-glucosyl-(1->4)-galactosideHMDB
Chemical FormulaC28H34O16
Average Molecular Weight626.56
Monoisotopic Molecular Weight626.18468504
IUPAC Name7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-methoxy-2,3-dihydro-1-benzopyran-4-one
CAS Registry Number114454-39-6
SMILES
COC1=C2C(=O)CC(OC2=CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)=C1)C1=CC(O)=C(O)C=C1
InChI Identifier
InChI=1S/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3
InChI KeyCEJOKNKJINIMGF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • 5-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Flavanone
  • Hydroxyflavonoid
  • Flavan
  • Phenolic glycoside
  • Chromone
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Catechol
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Ketone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Acetal
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point91 - 93 °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 IDFDB020224
KNApSAcK IDC00008438
Chemspider ID24846558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42608066
PDB IDNot Available
ChEBI IDNot Available
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.. .