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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:11 UTC
Update Date2022-03-07 02:53:12 UTC
HMDB IDHMDB0032008
Secondary Accession Numbers
  • HMDB32008
Metabolite Identification
Common NameKaempferol 3-sophorotrioside
DescriptionKaempferol 3-sophorotrioside belongs to the class of organic compounds known as flavonoid-3-O-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Outside of the human body, kaempferol 3-sophorotrioside has been detected, but not quantified, in herbs and spices. This could make kaempferol 3-sophorotrioside a potential biomarker for the consumption of these foods. Kaempferol 3-sophorotrioside is found in the common pea. Kaempferol 3-sophorotrioside is isolated from aerial parts of pea seedlings (Pisum sativum).
Structure
Thumb
Synonyms
ValueSource
Kaempferol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosideKegg
Kaempferol 3-O-b-D-glucosyl-(1->2)-b-D-glucosyl-(1->2)-b-D-glucosideGenerator
Kaempferol 3-O-β-D-glucosyl-(1->2)-β-D-glucosyl-(1->2)-β-D-glucosideGenerator
Kaempferol 3-O-beta-D-glucosyl-(1->2)-glucosyl-(1->2)-beta-D-glucosideHMDB
Kaempferol 3-O-β-D-glucosyl-(1->2)-glucosyl-(1->2)-β-D-glucosideHMDB
Kaempferol 3-sophorotriosideChEBI
Chemical FormulaC33H40O21
Average Molecular Weight772.662
Monoisotopic Molecular Weight772.206208308
IUPAC Name3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Traditional Namekaempferol
CAS Registry Number80714-53-0
SMILES
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C33H40O21/c34-7-15-19(40)23(44)26(47)31(49-15)53-29-24(45)20(41)17(9-36)51-33(29)54-30-25(46)21(42)16(8-35)50-32(30)52-28-22(43)18-13(39)5-12(38)6-14(18)48-27(28)10-1-3-11(37)4-2-10/h1-6,15-17,19-21,23-26,29-42,44-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,29-,30-,31+,32+,33+/m1/s1
InChI KeyMGAFCXOXRHSKIA-MEBVLIOMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-3-O-glycosides
Alternative Parents
Substituents
  • Oligosaccharide
  • Flavonoid-3-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • O-glycosyl compound
  • Chromone
  • Glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Monocyclic benzene moiety
  • Oxane
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Primary alcohol
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 IDFDB008706
KNApSAcK IDC00005208
Chemspider ID4445353
KEGG Compound IDC12635
BioCyc IDCPD-8068
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282156
PDB IDNot Available
ChEBI ID31744
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.. .