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Showing Compound Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside (FDB002528)

Record Information
Version1.0
Creation date2010-04-08 22:05:25 UTC
Update date2019-11-26 02:57:34 UTC
Primary IDFDB002528
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside
DescriptionKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside can be found in adzuki bean, mung bean, and sacred lotus, which makes kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside a potential biomarker for the consumption of these food products.
CAS Number301-19-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
a-Rhamnoisorobin 3-O-[a-L-rhamnopyranosyl-(1->6)-b-D-galactopyranoside]manual
a-Rhamnoisorobin 3-O-[a-L-rhamnosyl-(1->6)-b-D-galactoside]manual
Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnosidemanual
Kaempferol-3-O-gal-rham-7-O-rhambiospider
Kaempferol-3-O-robinoside-7-O-rhamnosidebiospider
Robinindb_source
Predicted Properties
PropertyValueSource
Water Solubility4.87 g/LALOGPS
logP-0.26ALOGPS
logP-1.8ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)7.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area304.21 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity168.76 m³·mol⁻¹ChemAxon
Polarizability71.97 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC33H40O19
IUPAC name5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
InChI IdentifierInChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
InChI KeyPEFASEPMJYRQBW-UHFFFAOYSA-N
Isomeric SMILESCC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight740.6593
Monoisotopic Molecular Weight740.216379098
Classification
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Amine
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.51%; H 5.44%; O 41.04%DFC
Melting PointMp 196-199° (hydrate)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -122.5 (c, 1 in Py aq.)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_1_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_5, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_6, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_7, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_8, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_9, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_10, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_11, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_12, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_13, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSKaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside, TMS_2_14, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-001i-0090000000-8b67045a3e59e4ac93d92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000f-0030090500-510f348a405c24d4217b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0090420100-53c2cda7f90d5738dfc62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0006-0010090000-938cdf0c3dd29f9b66642021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0000010900-8d6e3185a4810b4825a32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-001i-0090000000-fa788f890ea5ea898ba02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-001i-0090000000-958fb1e4f11ba98d82392021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Negativesplash10-000l-0040190700-46d315a866d6c7883de22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Negativesplash10-000f-0020090600-5dba97a6920ca6acb2532021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0090410000-1552db4a36cdc4003c6a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0090420100-0f552449bf752435d2302021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0006-0020090000-3e86937a2d6218a34deb2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0000010900-b12b02bf446d672fbac02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-0006-0010090000-5d27f1c8364603f5b4672021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000i-0000010900-e53499564c8d978ec2882021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 6V, Positivesplash10-000l-0020070900-d8c87c1332915efe5b672021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00wm-0140890700-2c4eb9eba9862ac83a1e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-0190640000-db3533fb6c5cb1ed9b5c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0290210000-8299d15ef6a5564aec0e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-3414564900-9d01ec59f914d436b69c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03na-4953871400-0799865ba43f3bd19cab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-2493400000-0f134e38a29a5c5d4aa02016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC10178
Pubchem Compound ID5281693
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer ID374
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKRH10-E:CMH04-M
EAFUS IDNot Available
Dr. Duke IDROBININ
BIGG IDNot Available
KNApSAcK IDC00005226
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDRobinin
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti azotemic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti cancer35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti mutagenicDUKE
antioxidant22586 A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324.DUKE
anti radicularDUKE
antitumor promoter35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
cancer preventive35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
diuretic35498 An agent that promotes the excretion of urine through its effects on kidney function.DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).