Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] (CHEM032166)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:11:14 UTC
Update Date2016-11-09 01:19:25 UTC
Accession NumberCHEM032166
Identification
Common NameMyricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside]
ClassSmall Molecule
DescriptionMyricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] is found in pulses. Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside] is isolated from Cyamopsis tetragonoloba (guar).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Myricetin 3-O-[beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranoside] 7-O-neohesperidosideHMDB
Chemical FormulaC39H50O26
Average Molecular Mass934.799 g/mol
Monoisotopic Mass934.259 g/mol
CAS Registry Number128701-39-3
IUPAC Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
Traditional Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI IdentifierInChI=1S/C39H50O26/c1-9-20(45)26(51)30(55)36(57-9)64-35-29(54)24(49)18(8-41)62-39(35)59-12-5-13(42)19-16(6-12)60-32(11-3-14(43)22(47)15(44)4-11)33(25(19)50)63-38-34(28(53)21(46)10(2)58-38)65-37-31(56)27(52)23(48)17(7-40)61-37/h3-6,9-10,17-18,20-21,23-24,26-31,34-49,51-56H,7-8H2,1-2H3
InChI KeyMDVBIZMWGMCMKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as flavonoid-8-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C8-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-8-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-8-o-glycoside
  • 3'-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • Chromone
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Catechol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Oxane
  • Monocyclic benzene moiety
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • 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 Solubility20.6 g/LALOGPS
logP-0.63ALOGPS
logP-4.2ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)7.89ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area423.82 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity205.14 m³·mol⁻¹ChemAxon
Polarizability88.9 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, Positivesplash10-0axr-0202409603-667e9f5a502eddabbdccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00or-0204709300-f4b4e1dc4f0ed67a3775Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02di-0505907201-af4ddb26a6949bf6ce80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-2511029515-7bcea33af05807ac404bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0400-1901205303-621f2ae2ee393f05366fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-3901102010-b1c5addc1cd5d55006c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000009-4385ac67bed1cf341eaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000300019-8ec3f6d8c1477f7db63bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05vy-2500910021-7ad70bc7dd4c28e6521fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-d26a2a573a2eb1dbc02dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-77ba6c7f449f2b9a16a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dr-2000900113-755d9146cca4d83bed42Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDHMDB0038823
FooDB IDFDB018251
Phenol Explorer IDNot Available
KNApSAcK IDC00020689
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID131752474
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.