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Showing Compound Tricin 7-glucoside (FDB002429)

Record Information
Version1.0
Creation date2010-04-08 22:05:22 UTC
Update date2020-02-24 19:10:30 UTC
Primary IDFDB002429
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTricin 7-glucoside
DescriptionTricin 7-glucoside, also known as glucotricin, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Tricin 7-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Tricin 7-glucoside has been detected, but not quantified in, several different foods, such as oats, wheats, teffs, millets, and barley. This could make tricin 7-glucoside a potential biomarker for the consumption of these foods.
CAS Number32769-01-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2,4-Dichloro-6-(O-chlorophenoxy)-S-triazineHMDB
GlucotricinHMDB
Tricin 7-O-glucosideHMDB
2,4-dichloro-6-(o-chlorophenoxy)-s-triazinebiospider
Tricin 7-glucosidedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.53 g/LALOGPS
logP0.69ALOGPS
logP0.12ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.27ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area184.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity117.98 m³·mol⁻¹ChemAxon
Polarizability48.15 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC23H24O12
IUPAC name5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI IdentifierInChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3
InChI KeyJGXFMIJHKASCIZ-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1
Average Molecular Weight492.4295
Monoisotopic Molecular Weight492.126776232
Classification
Description belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Styrene
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 56.10%; H 4.91%; O 38.99%DFC
Melting PointMp 240-241° (anhyd.)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-074i-9302800000-8787893ff67454b47a93JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-7400029000-79c6f797977e1f7d3641JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-0109800000-9eb86ef8ea66b8eca1b7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009100000-b639f301695ac0a300abJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-2219000000-5c6265f124974f4eca81JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-1105900000-5085f44a20dbdaed3b33JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-1019300000-88eed1c804aaf2ffe193JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03fr-2029000000-7c31b0d609137c8e64edJSpectraViewer
ChemSpider ID15973419
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID35627
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30553
CRC / DFC (Dictionary of Food Compounds) IDCLT97-R:CLT07-Q
EAFUS IDNot Available
Dr. Duke IDGLUCOTRICIN|TRICIN-7-O-BETA-D-GLUCOSIDE
BIGG IDNot Available
KNApSAcK IDC00004444
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.