Luteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide (CHEM031455)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:39:54 UTC
Update Date2016-11-09 01:19:16 UTC
Accession NumberCHEM031455
Identification
Common NameLuteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide
ClassSmall Molecule
DescriptionLuteolin 7-[E-feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide is found in pulses. Luteolin 7-[E-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]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC43H42O27
Average Molecular Mass990.777 g/mol
Monoisotopic Mass990.191 g/mol
CAS Registry NumberNot Available
IUPAC Name6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-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]-3-hydroxyphenyl}-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(O)=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/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/b7-3+
InChI KeySPAFPIYZLSWKDV-XVNBXDOJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glycosides
Alternative Parents
Substituents
  • Flavonoid-4p-o-glycoside
  • Flavonoid o-glycoside
  • Flavonoid c-glycoside
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • C-glycosyl compound
  • Chromone
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • 1-benzopyran
  • Benzopyran
  • Methoxyphenol
  • Styrene
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Fatty acid ester
  • Pyranone
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acyl
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Pyran
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Heteroaromatic compound
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Dialkyl ether
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Primary alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • 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 Solubility0.42 g/LALOGPS
logP1.51ALOGPS
logP-0.37ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.46ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area431.41 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity219.21 m³·mol⁻¹ChemAxon
Polarizability92.69 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, Positivesplash10-00dj-0220906415-53c7f9a1808839e676f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-0250903101-524ace80cdd177b14294Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p9-0460902001-42dfacbae5310672a800Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-029m-0602314369-b59578eb8845d191c4a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02bf-0902614223-2185357ca089c47f4b1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0912410020-3c45869efae258a49770Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dr-0000900006-c4decd6fa04d3435b366Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000900000-ebe531f582a3b02ab887Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0000900000-1ceca2a985b85bd5d307Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0000900004-104514e27676f1db74a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000900000-0c115b9e354ac70b358aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000900000-0c115b9e354ac70b358aSpectrum
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
1D NMR1H 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 IDHMDB0038045
FooDB IDFDB017255
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 ID131752284
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.