Record Information
Version1.0
Creation date2010-04-08 22:12:34 UTC
Update date2019-11-26 03:13:36 UTC
Primary IDFDB016673
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameKaempferol 3-arabinofuranoside 7-rhamnofuranoside
DescriptionKaempferol 3-arabinofuranoside 7-rhamnofuranoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-arabinofuranoside 7-rhamnofuranoside has been detected, but not quantified in, several different foods, such as alcoholic beverages, beverages, fruits, and herbs and spices. This could make kaempferol 3-arabinofuranoside 7-rhamnofuranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-arabinofuranoside 7-rhamnofuranoside.
CAS Number27509-67-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.7 g/LALOGPS
logP0.25ALOGPS
logP-0.43ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area225.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity131.93 m³·mol⁻¹ChemAxon
Polarizability54.08 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC26H28O14
IUPAC name7-{[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
InChI IdentifierInChI=1S/C26H28O14/c1-9(28)22-19(33)21(35)25(39-22)36-12-6-13(30)16-14(7-12)37-23(10-2-4-11(29)5-3-10)24(18(16)32)40-26-20(34)17(31)15(8-27)38-26/h2-7,9,15,17,19-22,25-31,33-35H,8H2,1H3
InChI KeyPOYDZVHXYJSOOS-UHFFFAOYSA-N
Isomeric SMILESCC(O)C1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C1O
Average Molecular Weight564.4921
Monoisotopic Molecular Weight564.147905604
Classification
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-7-O-glycosides
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
  • Flavonoid-3-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • Phenolic glycoside
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Monosaccharide
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Tetrahydrofuran
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fs-9300140000-9a9febd6e8042c5861a5Spectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01b9-7900014000-2a89f02798a81f2c600aSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, "Kaempferol 3-arabinofuranoside 7-rhamnofuranoside,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-arabinofuranoside 7-rhamnofuranoside, TMS_2_15, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1120940000-ee9af5f3ffa2bb14a5a62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-0290700000-4ff253fd8a658498904f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-4390200000-1a35c00a0e5d53c3c5942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dj-2105980000-340da087bf915dfa340b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ls-0543920000-6954d9ddc37c5d62e4d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-2392100000-eb17e0eda2219f66e6ff2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000090000-1ddcbbabd04d8a1d8d412021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0030090000-d30ab537f560397de18b2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001m-4391030000-09fc2db0cae6e63386222021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000090000-2b44d7c7097dece6794d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000090000-13ffcb50b5c7ddcda6682021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kb-2090150000-07608fe8afa4daa206712021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5748359
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37575
CRC / DFC (Dictionary of Food Compounds) IDBFG98-E:KSH96-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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 IDSNot Available
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