Apigenin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide (CHEM031650)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:49:05 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031650
Identification
Common NameApigenin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide
ClassSmall Molecule
DescriptionApigenin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide is found in pulses. Apigenin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide is a constituent of alfalfa, Medicago sativa.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-{4-[7-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC43H42O26
Average Molecular Mass974.778 g/mol
Monoisotopic Mass974.196 g/mol
CAS Registry NumberNot Available
IUPAC Name6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
Traditional Name6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
SMILESCOC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1
InChI IdentifierInChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)44)3-9-24(47)65-36-30(52)28(50)35(40(59)60)68-43(36)69-37-31(53)29(51)34(39(57)58)67-42(37)63-17-11-19(45)25-20(46)13-21(64-23(25)12-17)15-4-6-16(7-5-15)62-41-32(54)26(48)27(49)33(66-41)38(55)56/h2-13,26-37,41-45,48-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+
InChI KeyCZVPDCXYEOPQOQ-YCRREMRBSA-N
Chemical Taxonomy
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-7-o-glycoside
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Tetracarboxylic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Cinnamic acid ester
  • Glycosyl compound
  • Chromone
  • O-glycosyl compound
  • Disaccharide
  • Methoxyphenol
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Beta-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Fatty acid ester
  • Phenol
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Benzenoid
  • Oxane
  • Fatty acyl
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Polyol
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.29 g/LALOGPS
logP1.49ALOGPS
logP-0.067ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.5ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area411.18 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity217.23 m³·mol⁻¹ChemAxon
Polarizability91.84 ųChemAxon
Number of Rings7ChemAxon
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, Positivesplash10-0a6s-0200905505-dad7b1297a591475b21aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0092-0220903101-596041ec918fa8b7c6acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0420902000-3cffa4a0885b555cc28eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fv-0503305649-178c91ec0629dae0e934Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-054p-0903514413-4f4d9faf4342f3be7682Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-0904311120-9f6293d3448a0e100274Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0000900004-bafe8f31d1032c2eb4c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000900000-e3023d75edc375f70054Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000900000-e3023d75edc375f70054Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-0000900006-835b7dcf8cce8130fc49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0008-0000900000-d825562d405530d1f38dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0008-0000900000-edec19e2fbb052c000f4Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0038301
FooDB IDFDB017630
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 ID131752329
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.