Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] (CHEM033204)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:00:10 UTC
Update Date2016-11-09 01:20:52 UTC
Accession NumberCHEM033204
Identification
Common NameTricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide]
ClassSmall Molecule
DescriptionTricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] is found in pulses. Tricin 7-[p-coumaroyl-(->2)-glucuronyl-(1->2)-glucuronide] is a constituent of the aerial parts of alfalfa (Medicago sativa).
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
6-[(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-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC38H36O21
Average Molecular Mass828.680 g/mol
Monoisotopic Mass828.175 g/mol
CAS Registry NumberNot Available
IUPAC Name5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
Traditional Name5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
SMILESCOC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1
InChI IdentifierInChI=1S/C38H36O21/c1-52-22-9-15(10-23(53-2)26(22)43)20-13-19(41)25-18(40)11-17(12-21(25)55-20)54-37-34(30(47)28(45)31(57-37)35(48)49)59-38-33(29(46)27(44)32(58-38)36(50)51)56-24(42)8-5-14-3-6-16(39)7-4-14/h3-13,27-34,37-40,43-47H,1-2H3,(H,48,49)(H,50,51)/b8-5+
InChI KeyNBUOZEVVFWDVHF-VMPITWQZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Tetracarboxylic acid or derivatives
  • Cinnamic acid or derivatives
  • Indolecarboxylic acid
  • Cinnamic acid ester
  • Indolecarboxylic acid derivative
  • O-glycosyl compound
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Indole or derivatives
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenoxide
  • Fatty acid ester
  • Tetrahydropyridine
  • Oxane
  • Monosaccharide
  • Monocyclic benzene moiety
  • Fatty acyl
  • Hydropyridine
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Shiff base
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Secondary alcohol
  • Amino acid
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Carboxylic acid
  • Azacycle
  • Secondary aliphatic amine
  • Enamine
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Polyol
  • Secondary amine
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic zwitterion
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.37ALOGPS
logP1.72ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)2.61ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area324.19 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity191.68 m³·mol⁻¹ChemAxon
Polarizability79.47 ųChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0309433150-8f69ae92b4a6b1003a0fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0209210000-a91bd9a9847db1efc5b8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0309000000-0c85e3d2a998bf9733afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0519334440-13622fc767667cee622fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-0918312000-732ea41e8d3778b5c418Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1925100000-fd2ee122568fc1fdbf3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-003r-0009000040-2eb650668c3b14b09ef9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-6e7c1f722f7f2751ab68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0009000000-6e7c1f722f7f2751ab68Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000060-6f843671bcbbae5c964aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-e320e5658aba8afccb33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0009000000-4d2fa5fce0765e334b97Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0039905
FooDB IDFDB019566
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752753
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.