Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide (CHEM031647)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:48:58 UTC
Update Date2016-11-09 01:19:18 UTC
Accession NumberCHEM031647
Identification
Common NameApigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide
ClassSmall Molecule
DescriptionApigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-glucuronide is found in pulses. Apigenin 4'-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] 7-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-({2-[4-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC42H40O25
Average Molecular Mass944.752 g/mol
Monoisotopic Mass944.186 g/mol
CAS Registry NumberNot Available
IUPAC Name6-({2-[4-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-({2-[4-({6-carboxy-3-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)phenyl]-5-hydroxy-4-oxochromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESOC1C(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2)OC(C(O)C1O)C(O)=O
InChI IdentifierInChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(46)63-35-29(51)27(49)34(39(58)59)66-42(35)67-36-30(52)28(50)33(38(56)57)65-41(36)60-17-8-4-15(5-9-17)21-13-20(45)24-19(44)11-18(12-22(24)62-21)61-40-31(53)25(47)26(48)32(64-40)37(54)55/h1-13,25-36,40-44,47-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+
InChI KeyKZBJNNPIVYBZOA-XCVCLJGOSA-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
  • Oligosaccharide
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Tetracarboxylic acid or derivatives
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Chromone
  • O-glycosyl compound
  • Glycosyl compound
  • Methoxyphenol
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Beta-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Fatty acid ester
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Hydroxy acid
  • Fatty acyl
  • Pyran
  • Oxane
  • Benzenoid
  • 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
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • 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 Solubility0.28 g/LALOGPS
logP1.5ALOGPS
logP0.091ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)2.47ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area401.95 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity210.77 m³·mol⁻¹ChemAxon
Polarizability89.21 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, Positivesplash10-004j-0200905505-19d9bf3497fa033a55dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0220903100-8ef7c473e6ac33335fe5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0420902000-e7942e05cc369abc8e9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01oy-0613305974-b4da1d362c2943f12636Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03g1-0902513322-6e723e78c52c2772d456Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-0912311110-eb5f6725e07692f4ba22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014l-0000000906-c9325629143a018595a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0000000900-aa7aa4300568b020a230Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000000900-b72d29a2fb0d39a12ab5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0000000904-c776e7a94570a0e06169Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-34e0f46844711b65c475Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000900-34e0f46844711b65c475Spectrum
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 IDHMDB0038296
FooDB IDFDB017625
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 ID168129
PubChem Compound ID131752326
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.