Chrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] (CHEM022711)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:48:26 UTC
Update Date2016-11-09 01:17:34 UTC
Accession NumberCHEM022711
Identification
Common NameChrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide]
ClassSmall Molecule
DescriptionChrysoeriol 7-[feruloyl-(->2)-glucuronyl-(1->2)-glucuronyl-(1->3)-glucuronide] is found in pulses. Chrysoeriol 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-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC44H44O27
Average Molecular Mass1004.804 g/mol
Monoisotopic Mass1004.207 g/mol
CAS Registry Number380468-63-3
IUPAC Name6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
Traditional Name6-({6-carboxy-2-[(2-carboxy-3,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-4-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
SMILESCOC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4C(O)C(OC5=CC(O)=C6C(=O)C=C(OC6=C5)C5=CC(OC)=C(O)C=C5)OC(C4O)C(O)=O)OC(C(O)C3O)C(O)=O)OC(C(O)C2O)C(O)=O)=C1
InChI IdentifierInChI=1S/C44H44O27/c1-62-22-9-14(3-6-17(22)45)4-8-25(49)66-37-29(52)27(50)34(39(56)57)69-43(37)71-38-30(53)28(51)35(40(58)59)70-44(38)67-33-31(54)36(41(60)61)68-42(32(33)55)64-16-11-19(47)26-20(48)13-21(65-24(26)12-16)15-5-7-18(46)23(10-15)63-2/h3-13,27-38,42-47,50-55H,1-2H3,(H,56,57)(H,58,59)(H,60,61)/b8-4+
InChI KeyLTLVGBOSZMAIHB-XBXARRHUSA-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
  • Flavonoid-7-o-glycoside
  • 3p-methoxyflavonoid-skeleton
  • Hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Beta-hydroxy acid
  • Pyran
  • Dicarboxylic acid or derivatives
  • Oxane
  • Monocyclic benzene moiety
  • Monosaccharide
  • Hydroxy acid
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Ether
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.5 g/LALOGPS
logP1.8ALOGPS
logP0.27ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.46ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area420.41 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity223.96 m³·mol⁻¹ChemAxon
Polarizability95.21 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, Positivesplash10-0ug0-1309707125-c2032dc516511d132a06Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0219503001-0510754fc28a06acffbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0439301002-60f2a532c8921a0da6e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0k95-3683425069-1bfc354231bb383cc861Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004m-0972311014-67a6fd1711efcde2c976Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004m-0962201000-be1c8967a3c3d17a89a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zfr-4009000000-0568d6e5c9c109fb1346Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-545fc7c692e0abcd7966Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0009000000-545fc7c692e0abcd7966Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-6090000000-b6c7b153f85b57431d0bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-59b41aa66498f4767d56Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-8037a8afc84ba87df859Spectrum
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 IDHMDB0039933
FooDB IDFDB019595
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 ID131752761
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.