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Showing Compound Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside (FDB001684)

Record Information
Version1.0
Creation date2010-04-08 22:05:04 UTC
Update date2019-11-26 02:56:38 UTC
Primary IDFDB001684
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameKaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside
DescriptionKaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Thus, kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside is considered to be a flavonoid lipid molecule. Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside can be found in fenugreek, which makes kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside a potential biomarker for the consumption of this food product.
CAS Number382141-37-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility7.66 g/LALOGPS
logP-0.53ALOGPS
logP-3.4ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area350.74 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity181 m³·mol⁻¹ChemAxon
Polarizability76.93 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC35H42O22
IUPAC name[(3R,4S,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
InChI IdentifierInChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3/t17?,18?,19?,21-,22-,23+,25+,26+,27+,28?,29?,32?,33-,34+,35+/m1/s1
InChI KeyDQCLINUMJUZKAR-DTRLZUIWSA-N
Isomeric SMILES[H]C1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])OC([H])(COC(C)=O)[C@]([H])(O)[C@]([H])(O)C4([H])O[C@]4([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)C([H])(O)[C@@]([H])(O)[C@]1([H])O
Average Molecular Weight814.699
Monoisotopic Molecular Weight814.216772992
Classification
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-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • Hydroxyflavonoid
  • Flavone
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Phenolic glycoside
  • Chromone
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Phenol
  • Pyranone
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxane
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-1020918410-7895533f9382bc53b3922016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0150914000-a61e89a4248aa38ff54b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1190802100-e7f8f866e9f23d7c63012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-9201325320-fb3373d5bfbe58b6b0ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-9210513300-c8dbd74a4d520e153aa62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-9650501000-612c9c5581ba6b62fd742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uxr-0000009040-29d65d426507ca70bb8c2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009010-a300ad0333dec60b4c4d2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000009000-6060c31aa74f3ac83ea12021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000000090-25cad1294f0d30f060572021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ik9-0000005090-0adb929bea50ca87ef702021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000009010-1239f5ea93eda53e58052021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00013803
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
Processing...
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 Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.