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Showing metabocard for Tricetanidin (HMDB0034043)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:49:06 UTC
Update Date2019-07-23 06:15:00 UTC
HMDB IDHMDB0034043
Secondary Accession Numbers
  • HMDB34043
Metabolite Identification
Common NameTricetanidin
DescriptionTricetanidin belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Thus, tricetanidin is considered to be a flavonoid lipid molecule. Tricetanidin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, tricetanidin has been detected, but not quantified in, tea. This could make tricetanidin a potential biomarker for the consumption of these foods.
Structure
Data?1563862500
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium(1+), 9ciHMDB
TricetinidinHMDB
Tricetinidin chlorideHMDB
Chemical FormulaC15H11O6
Average Molecular Weight287.2442
Monoisotopic Molecular Weight287.055563084
IUPAC Name5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium
Traditional Nametricetinidin
CAS Registry Number65618-21-5
SMILES
OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1
InChI Identifier
InChI=1S/C15H10O6/c16-8-5-10(17)9-1-2-13(21-14(9)6-8)7-3-11(18)15(20)12(19)4-7/h1-6H,(H4-,16,17,18,19,20)/p+1
InChI KeyCMPNIWQMRYYTMK-UHFFFAOYSA-O
Chemical Taxonomy
Description belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassHydroxyflavonoids
Direct Parent7-hydroxyflavonoids
Alternative Parents
Substituents
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Anthocyanidin
  • 1-benzopyran
  • Benzopyran
  • Pyrogallol derivative
  • Benzenetriol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.056 g/LALOGPS
logP2.52ALOGPS
logP3.05ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)6.56ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area114.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.11 m³·mol⁻¹ChemAxon
Polarizability28.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n0-0690000000-f3ad6bda47bb8567d643Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positivesplash10-05ai-3011195000-51fcc65ca55beb4776fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-2828ce6d57a30f37ae48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-af7716dcbc2f35dbcaceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00tr-0590000000-7a62d2df8f85ddfc2becSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-acf2030f20759837048aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-9bd532c7a371a01325c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-5190000000-49c2fa13e54a456de9fbSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012285
KNApSAcK IDC00006612
Chemspider ID9374719
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11199650
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .