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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:41:25 UTC
Update Date2022-03-07 02:55:19 UTC
HMDB IDHMDB0037440
Secondary Accession Numbers
  • HMDB37440
Metabolite Identification
Common NameKaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside
DescriptionKaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 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-(2'''-sinapoylsophoroside) 7-glucoside has been detected, but not quantified in, brassicas. This could make kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside.
Structure
Data?1563863031
Synonyms
ValueSource
2-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acidGenerator
Chemical FormulaC44H50O25
Average Molecular Weight978.8528
Monoisotopic Molecular Weight978.26411715
IUPAC Name2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Traditional Name2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CAS Registry Number61042-11-3
SMILES
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O
InChI Identifier
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)51)3-8-27(50)67-40-35(57)31(53)25(14-46)65-43(40)69-41-36(58)32(54)26(15-47)66-44(41)68-39-33(55)28-20(49)11-19(62-42-37(59)34(56)30(52)24(13-45)64-42)12-21(28)63-38(39)17-4-6-18(48)7-5-17/h3-12,24-26,30-32,34-37,40-49,51-54,56-59H,13-15H2,1-2H3/b8-3+
InChI KeyYXXQWPJFPHUNRF-FPYGCLRLSA-N
Chemical Taxonomy
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-3-o-glycoside
  • Flavonoid-7-o-glycoside
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid or derivatives
  • O-glycosyl compound
  • Chromone
  • Glycosyl compound
  • Disaccharide
  • Methoxyphenol
  • Benzopyran
  • M-dimethoxybenzene
  • 1-benzopyran
  • Dimethoxybenzene
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Fatty acid ester
  • Phenol
  • Pyranone
  • Pyran
  • Oxane
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • Enoate ester
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Ether
  • Acetal
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point220 - 225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.81 g/LALOGPS
logP0.76ALOGPS
logP-1.5ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)8.07ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area389.43 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity226.33 m³·mol⁻¹ChemAxon
Polarizability93.54 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+310.90230932474
DeepCCS[M-H]-309.00730932474
DeepCCS[M-2H]-343.0330932474
DeepCCS[M+Na]+317.04830932474
AllCCS[M+H]+282.532859911
AllCCS[M+H-H2O]+283.132859911
AllCCS[M+NH4]+281.932859911
AllCCS[M+Na]+281.832859911
AllCCS[M-H]-276.332859911
AllCCS[M+Na-2H]-281.732859911
AllCCS[M+HCOO]-287.632859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 10V, Positive-QTOFsplash10-01pn-0040942214-0d13a8d48392e81a56f42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 20V, Positive-QTOFsplash10-000b-0260921100-bf53e8f72a2875f1b6282016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 40V, Positive-QTOFsplash10-000b-0470911001-d60052145988bc238bf22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 10V, Negative-QTOFsplash10-0adi-0164653539-b74b3bd3047d165637222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 20V, Negative-QTOFsplash10-0a4i-0793832126-feeb4c6f1c2dfd09af8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 40V, Negative-QTOFsplash10-00dj-1291201010-15f7dc35aba5429ec2e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 10V, Positive-QTOFsplash10-016r-0000000094-62116325c972a8c58ee62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 20V, Positive-QTOFsplash10-014i-0000000091-07f7ff6eb861f816091d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 40V, Positive-QTOFsplash10-014i-0000000090-e9aee132e7485f2529002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 10V, Negative-QTOFsplash10-004i-0000000009-91a18b835288b0c6084a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 20V, Negative-QTOFsplash10-004i-0000000059-bfa3af2a8e919b2867d72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 40V, Negative-QTOFsplash10-014i-0000000091-040ca7492d63ff6e64ef2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB016498
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752189
PDB IDNot Available
ChEBI IDNot Available
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.. .