Record Information
Version1.0
Creation date2010-04-08 22:14:54 UTC
Update date2018-05-29 01:45:42 UTC
Primary IDFDB020250
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside]
DescriptionIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside] belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Isorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside].
CAS Number142905-19-9
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.93 g/LALOGPS
logP-0.16ALOGPS
logP-1.1ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area254.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity140.21 m³·mol⁻¹ChemAxon
Polarizability58.09 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC27H30O16
IUPAC name5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
InChI IdentifierInChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3
InChI KeyHIRWMGZVIYIRJM-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=CC(=C1)C1=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
Average Molecular Weight610.5175
Monoisotopic Molecular Weight610.153384912
Classification
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Acetal
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000y-3330290000-123f94ab117ced90e037Spectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02t9-3330029000-7d86018fdd964e832bc3Spectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSIsorhamnetin 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside], TMS_2_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02tc-0119153000-5722c20b00155b238ec62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0139210000-a9615d6cb08dc7a50ca62015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-1749000000-22662daa4f2f59fca4e82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-2848349000-e2d73a231204659d97312015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-015a-2968120000-0f6a11aeaeef9582d9542015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ke-4495000000-9fbff713238650e9ab542015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009002000-18620334237b7ca128e22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-04i0-0009009000-db394e3e2a8e8161e97b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0009000000-235a2c69093cac80b5562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000009000-2daf4735711b3104561a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0005009000-aa8bac0f09e7d99a78eb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0019001000-d3fde091fdee6b2347c32021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40490
CRC / DFC (Dictionary of Food Compounds) IDODR39-P:MMX07-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00005541
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 IDSKQZ32-R:MMX07-X
Associated Foods
FoodContent Range AverageReference
Processing...
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