Back to Compounds

Showing Compound Kaempferol 3-sophoroside 7-glucuronide (FDB018186)

Record Information
Version1.0
Creation date2010-04-08 22:13:33 UTC
Update date2025-11-19 02:09:57 UTC
Primary IDFDB018186
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameKaempferol 3-sophoroside 7-glucuronide
DescriptionKaempferol 3-sophoroside 7-glucuronide belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Kaempferol 3-sophoroside 7-glucuronide has been detected, but not quantified in, several different foods, such as red onion, garden onions (Allium cepa), garden onion (var.), welsh onions (Allium fistulosum), and green onion. This could make kaempferol 3-sophoroside 7-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-sophoroside 7-glucuronide.
CAS Number140163-56-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-[(2-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acidHMDB
Kaempferol 3-sophoroside-7-glucuronideHMDB
6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylateGenerator
Kaempferol 3-sophoroside 7-glucuronidedb_source
Predicted Properties
PropertyValueSource
Water Solubility10.6 g/LALOGPS
logP-0.92ALOGPS
logP-3.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area361.74 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity171.72 m³·mol⁻¹ChemAxon
Polarizability73.44 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC33H38O22
IUPAC name6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C33H38O22/c34-7-14-17(38)20(41)24(45)32(51-14)55-29-22(43)18(39)15(8-35)52-33(29)53-27-19(40)16-12(37)5-11(6-13(16)50-26(27)9-1-3-10(36)4-2-9)49-31-25(46)21(42)23(44)28(54-31)30(47)48/h1-6,14-15,17-18,20-25,28-29,31-39,41-46H,7-8H2,(H,47,48)
InChI KeyBMGVSLWMOUPXTF-UHFFFAOYSA-N
Isomeric SMILESOCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
Average Molecular Weight786.6416
Monoisotopic Molecular Weight786.1854729
Classification
Description Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-7-o-glucuronide
  • Flavonoid-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Chromone
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Phenol
  • Beta-hydroxy acid
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyran
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Vinylogous acid
  • Heteroaromatic compound
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 50.39%; H 4.87%; O 44.75%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-sophoroside 7-glucuronide, TMS_1_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03y1-0220936500-f320ac75b07923d169552016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01pa-0250913000-7a773b7efe8cfc55afd62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pa-1670901100-b41dffaf67c09dc50d4c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-07y0-1501426900-fceff6f601b5e724a2312016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-1900724200-1ee1bb3b47758d1b527b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3920610000-6f2e2d44a962ab225b042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-0000009400-1f4cf2b91b5af0e963a82021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000009100-7afda23237c0ac1ffd0f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000009000-5c4a382bca477bf51f4a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000900-55f778b32feb8f89402f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0000005900-e9b5e12759084e9c1f222021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000009100-2120329df763e75a431a2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID74978019
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38769
CRC / DFC (Dictionary of Food Compounds) IDKRH29-Q:LHJ73-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00005231
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
FoodReference
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 ReferenceNot Available