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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:00:37 UTC
Update Date2017-12-07 03:55:47 UTC
HMDB IDHMDB0037752
Secondary Accession Numbers
  • HMDB37752
Metabolite Identification
Common NameGossypetin 8-glucuronide 3-sulfate
DescriptionGossypetin 8-glucuronide 3-sulfate is found in green vegetables. Gossypetin 8-glucuronide 3-sulfate is isolated from mallow leaves (Malva sylvestris).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC21H18O17S
Average Molecular Weight574.422
Monoisotopic Molecular Weight574.02646984
IUPAC Name6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)-4H-chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Traditional Name6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-(sulfooxy)chromen-8-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry Number81074-98-8
SMILES
OC1C(O)C(OC2=C(O)C=C(O)C3=C2OC(C2=CC(O)=C(O)C=C2)=C(OS(O)(=O)=O)C3=O)OC(C1O)C(O)=O
InChI Identifier
InChI=1S/C21H18O17S/c22-6-2-1-5(3-7(6)23)15-18(38-39(32,33)34)11(26)10-8(24)4-9(25)16(17(10)35-15)36-21-14(29)12(27)13(28)19(37-21)20(30)31/h1-4,12-14,19,21-25,27-29H,(H,30,31)(H,32,33,34)
InChI KeyHUZYIABAGFALTN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as flavonoid-8-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C8-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-8-O-glucuronides
Alternative Parents
Substituents
  • Flavonoid-8-o-glucuronide
  • Flavonoid-8-o-glycoside
  • Hydroxyflavonoid
  • Flavone
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 3'-hydroxyflavonoid
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Glucuronic acid or derivatives
  • O-glycosyl compound
  • Glycosyl compound
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Pyran carboxylic acid
  • Pyran carboxylic acid or derivatives
  • Hydroxyquinol derivative
  • Resorcinol
  • 1,2-diphenol
  • Sulfuric acid monoester
  • Pyranone
  • Phenol
  • Beta-hydroxy acid
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous acid
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Polyol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological Location:

  Subcellular:

  Biofluid and excreta:

  Organ and components:

  Cell and elements:

Source:

  Biological:

    Plant:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point239 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.68 g/LALOGPS
logP0.27ALOGPS
logP-2.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area287.27 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity120.85 m³·mol⁻¹ChemAxon
Polarizability49.07 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9302730000-8caedf5512cd643beb7dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0536-9833555000-39cf00ef348ffdd55c67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-055b-0109080000-d92882e4828ff745eefeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015a-0109010000-07fd6491b3252ddedfa1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kw0-0903000000-3e0d2176b344c08215ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-1204190000-db2151d1bba8fb715531View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2419220000-4f0ecb5cdab1ee8d8b68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-6619000000-4a61a744b0a4a020246aView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
NameSMPDB/PathwhizKEGG
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      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 IDFDB016891
      KNApSAcK IDNot Available
      Chemspider IDNot Available
      KEGG Compound IDNot Available
      BioCyc IDNot Available
      BiGG IDNot Available
      Wikipedia LinkNot Available
      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.. .