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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:36:03 UTC
Update Date2022-03-07 02:56:49 UTC
HMDB IDHMDB0040969
Secondary Accession Numbers
  • HMDB40969
Metabolite Identification
Common NameKaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside
DescriptionKaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside has been detected, but not quantified in, broad beans (Vicia faba) and pulses. This could make kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside.
Structure
Data?1563863609
Synonyms
ValueSource
Kaempferol 3-rhamnosyl-(1->2)-galactoside-7-rhamnosideHMDB
Chemical FormulaC33H40O19
Average Molecular Weight740.6593
Monoisotopic Molecular Weight740.216379098
IUPAC Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one
Traditional Name3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one
CAS Registry Number124027-49-2
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3
InChI KeyDDELFAUOHDSZJL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Aryl-aldehyde
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.09 g/LALOGPS
logP-0.26ALOGPS
logP-1.8ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area304.21 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity168.76 m³·mol⁻¹ChemAxon
Polarizability71.78 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+263.10931661259
DarkChem[M-H]-246.1631661259
DeepCCS[M+H]+247.96730932474
DeepCCS[M-H]-246.14230932474
DeepCCS[M-2H]-279.38430932474
DeepCCS[M+Na]+253.62630932474
AllCCS[M+H]+252.132859911
AllCCS[M+H-H2O]+251.732859911
AllCCS[M+NH4]+252.432859911
AllCCS[M+Na]+252.532859911
AllCCS[M-H]-246.832859911
AllCCS[M+Na-2H]-250.632859911
AllCCS[M+HCOO]-254.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnosideCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O5809.4Standard polar33892256
Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnosideCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O5815.0Standard non polar33892256
Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnosideCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O6696.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_10) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_1_11) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-18Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 10V, Positive-QTOFsplash10-009t-0120890400-09dcd2459912ed81d73d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 20V, Positive-QTOFsplash10-001a-0160940000-e2d000bd14f9984e147f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 40V, Positive-QTOFsplash10-000j-0580910100-2c8929a298a2e2d07deb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 10V, Negative-QTOFsplash10-01sc-2401592700-10451e7dea4c1ca37bc12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 20V, Negative-QTOFsplash10-03di-1811960200-d9c10421a676f41d82b52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 40V, Negative-QTOFsplash10-03ea-5940600000-b49635600b3a929cf4002015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 10V, Positive-QTOFsplash10-001i-0000900200-996ab5f48cf12018467e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 20V, Positive-QTOFsplash10-000x-0000900900-e1324d510b24aaa4cfe02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 40V, Positive-QTOFsplash10-001i-0000900000-fa0a13815023384093942021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 10V, Negative-QTOFsplash10-000i-0000000900-f0058e4130bf776e99d52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 20V, Negative-QTOFsplash10-0019-0000500900-2ec4b4ddb6316e3d0fc12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2''-rhamnosylgalactoside) 7-rhamnoside 40V, Negative-QTOFsplash10-001i-0000900000-ac239bcf92abd23568702021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020824
KNApSAcK IDC00005224
Chemspider ID22370051
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14353457
PDB IDNot Available
ChEBI ID139421
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .