Kaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside) (CHEM023923)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:22:28 UTC
Update Date2016-11-09 01:17:48 UTC
Accession NumberCHEM023923
Identification
Common NameKaempferol 3-(2''-(E)-feruloylgalactosyl-(1->4)-glucoside)
ClassSmall Molecule
DescriptionKaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Thus, kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is considered to be a flavonoid lipid molecule. Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) can be found in leek, which makes kaempferol 3-(2''-(e)-feruloylgalactosyl-(1->4)-glucoside) a potential biomarker for the consumption of this food product.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC37H38O19
Average Molecular Mass786.692 g/mol
Monoisotopic Mass786.201 g/mol
CAS Registry Number352284-18-5
IUPAC Name(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name(2S,4S,5R)-2-{[(3S,4R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES[H]C(=C([H])C1=CC(OC)=C(O)C=C1)C(=O)OC1([H])[C@]([H])(O[C@]2([H])C([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C([H])(O)[C@@]2([H])O)OC([H])(CO)[C@]([H])(O)[C@]1([H])O
InChI IdentifierInChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)42)3-9-25(44)54-35-29(47)27(45)23(13-38)52-37(35)55-33-24(14-39)53-36(31(49)30(33)48)56-34-28(46)26-20(43)11-18(41)12-22(26)51-32(34)16-4-6-17(40)7-5-16/h2-12,23-24,27,29-31,33,35-43,45,47-49H,13-14H2,1H3/b9-3+/t23?,24?,27-,29-,30+,31?,33+,35?,36-,37-/m0/s1
InChI KeyYVMXOWMAJXNETB-KUQSDVROSA-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
  • Flavonoid-3-o-glycoside
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Chromone
  • Disaccharide
  • 1-benzopyran
  • Benzopyran
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Styrene
  • Phenol
  • Alkyl aryl ether
  • Fatty acid ester
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acyl
  • Oxane
  • Pyran
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP1.52ALOGPS
logP0.96ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area301.05 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity187.72 m³·mol⁻¹ChemAxon
Polarizability76.79 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0490830500-5f1327fb4e37fa7b8e0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0290300000-aa2df73bb79f10612a0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0490100000-7fdd78b71f202f0d753aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-0882833900-5646ea5b2f67afc3f0ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0890310200-d9aaca6e93426b16f706Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002u-0960000000-1dbfbcd8ea9e9b561b76Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB001682
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID44259019
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available