Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] (CHEM033207)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:00:15 UTC
Update Date2016-11-09 01:20:52 UTC
Accession NumberCHEM033207
Identification
Common NameTricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide]
ClassSmall Molecule
DescriptionTricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-glucuronide] is found in pulses. Tricin 7-[feruloyl-(->2)-glucuronyl-(1->2)-[glucuronyl-(1->3)]-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-({2-carboxy-5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC45H46O28
Average Molecular Mass1034.830 g/mol
Monoisotopic Mass1034.218 g/mol
CAS Registry NumberNot Available
IUPAC Name4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
Traditional Name4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-[(6-carboxy-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3-hydroxy-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(OC4OC(C(O)C(O)C4O)C(O)=O)C3OC3OC(C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)=O)C(O)=O)C=C2O1
InChI IdentifierInChI=1S/C45H46O28/c1-63-21-8-14(4-6-17(21)46)5-7-25(49)68-38-31(54)30(53)36(41(59)60)71-44(38)73-39-34(69-43-32(55)28(51)29(52)35(70-43)40(57)58)33(56)37(42(61)62)72-45(39)66-16-11-18(47)26-19(48)13-20(67-22(26)12-16)15-9-23(64-2)27(50)24(10-15)65-3/h4-13,28-39,43-47,50-56H,1-3H3,(H,57,58)(H,59,60)(H,61,62)/b7-5+
InChI KeyWGCKHCXOSWSOKS-FNORWQNLSA-N
Chemical Taxonomy
Description 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
  • Oligosaccharide
  • Flavonoid-7-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • Flavone
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Phenolic glycoside
  • O-glucuronide
  • 1-o-glucuronide
  • Tetracarboxylic acid or derivatives
  • Glucuronic acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Cinnamic acid or derivatives
  • Cinnamic acid ester
  • O-glycosyl compound
  • Chromone
  • Glycosyl compound
  • Methoxyphenol
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Benzopyran
  • 1-benzopyran
  • Styrene
  • Anisole
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Beta-hydroxy acid
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Pyran
  • Hydroxy acid
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Oxane
  • Heteroaromatic compound
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Ether
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Organooxygen 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 Solubility0.63 g/LALOGPS
logP1.84ALOGPS
logP0.12ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.43ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area429.64 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity230.43 m³·mol⁻¹ChemAxon
Polarizability96.96 ųChemAxon
Number of Rings7ChemAxon
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, Positivesplash10-00lr-6309128071-9db44b823b34287a0547Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1209043010-3a95ba6cea67999be244Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o0-1309172001-6f9902f520223741ed67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00pu-5709015177-ca7938bc2b0ff7cfef8eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2809003121-3a3064ea443350c44fe3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-0906001010-a71e46fa8621c90b04eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-4009000000-d8e32e97e3a2837eedeeSpectrum
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, Negativesplash10-0059-6009000000-4b7e3ba75b9671259cb3Spectrum
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 IDHMDB0039908
FooDB IDFDB019569
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 ID131752756
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.