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Record Information
Version3.6
Creation Date2012-09-11 23:35:12 UTC
Update Date2016-02-11 03:03:04 UTC
HMDB IDHMDB38301
Secondary Accession NumbersNone
Metabolite Identification
Common NameApigenin 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronide] 4'-glucuronide
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.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC43H42O26
Average Molecular Weight974.778
Monoisotopic Molecular Weight974.196431516
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
CAS Registry NumberNot Available
SMILES
COC1=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 Identifier
InChI=1/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 KeyInChIKey=CZVPDCXYEOPQOQ-YCRREMRBNA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
StatusExpected but not Quantified
Origin
  • Food
Biofunction
  • Nutrient
  • Waste products
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point205 - 206 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.29 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count15ChemAxon
Refractivity217.23 m3·mol-1ChemAxon
Polarizability91.84 Å3ChemAxon
Number of Rings7ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB017630
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB38301
Metagene LinkHMDB38301
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.