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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:26:59 UTC
Update Date2018-05-20 20:36:25 UTC
HMDB IDHMDB0039907
Secondary Accession Numbers
  • HMDB39907
Metabolite Identification
Common NameTricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide]
DescriptionTricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] 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. Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. Tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] has been found in human liver and kidney tissues, and has also been detected in multiple biofluids, such as urine and blood. Within the cell, tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] is primarily located in the cytoplasm. Outside of the human body, tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] can be found in pulses. This makes tricin 7-[sinapoyl-(->2)-glucuronyl-(1->2)-glucuronide] a potential biomarker for the consumption of this food product.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC40H40O23
Average Molecular Weight888.7318
Monoisotopic Molecular Weight888.196037586
IUPAC Name6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
Traditional Name6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC(OC)=C(O)C(OC)=C4)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C40H40O23/c1-54-21-7-14(8-22(55-2)27(21)44)5-6-25(43)60-35-31(48)29(46)34(38(52)53)62-40(35)63-36-32(49)30(47)33(37(50)51)61-39(36)58-16-11-17(41)26-18(42)13-19(59-20(26)12-16)15-9-23(56-3)28(45)24(10-15)57-4/h5-13,29-36,39-41,44-49H,1-4H3,(H,50,51)(H,52,53)/b6-5+
InChI KeyTUGAMOQNDVOVML-AATRIKPKSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • 3p-methoxyflavonoid-skeleton
  • Flavone
  • Hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Cinnamic acid ester
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • O-glycosyl compound
  • Disaccharide
  • Chromone
  • Glycosyl compound
  • M-dimethoxybenzene
  • 1-benzopyran
  • Methoxyphenol
  • Benzopyran
  • Dimethoxybenzene
  • Tricarboxylic acid or derivatives
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Styrene
  • Phenol ether
  • Beta-hydroxy acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Acetal
  • Carboxylic acid
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point227 - 228 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.37ALOGPS
logP1.41ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.6ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area342.65 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity204.61 m³·mol⁻¹ChemAxon
Polarizability85.12 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0540-0039543060-b9f23708ad370a2f97d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0109210000-2ab7bf96b9aa058f8d81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0319000000-32eb9def1c253099de9dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05br-0069233270-5fd08ca089a7630e72d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-0259211020-1ed64164e238ffdd316eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-076r-1298100000-76520e5c63cfeea538eeView in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
      Phenol Explorer Compound IDNot Available
      FoodDB IDFDB019568
      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.. .