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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:42:05 UTC
Update Date2022-03-07 02:57:12 UTC
HMDB IDHMDB0041775
Secondary Accession Numbers
  • HMDB41775
Metabolite Identification
Common NameSesaminol 2-O-triglucoside
DescriptionSesaminol 2-O-triglucoside belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on Sesaminol 2-O-triglucoside.
Structure
Data?1563863701
SynonymsNot Available
Chemical FormulaC36H46O22
Average Molecular Weight830.7372
Monoisotopic Molecular Weight830.248073156
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-({6-[(2R,5R)-5-(2H-1,3-benzodioxol-5-yl)-1,4-dioxan-2-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5,20-46H,6-12H2/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-/m1/s1
InChI KeyKKJBZOSTUMQZAI-VTBBPSJISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
Alternative Parents
Substituents
  • Oligosaccharide
  • Phenolic glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Benzodioxole
  • Oxane
  • Para-dioxane
  • Benzenoid
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Acetal
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • 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 Solubility15.4 g/LALOGPS
logP-1.2ALOGPS
logP-3.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area313.06 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity181.14 m³·mol⁻¹ChemAxon
Polarizability78.97 ųChemAxon
Number of Rings8ChemAxon
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]+263.0230932474
DeepCCS[M-H]-261.35630932474
DeepCCS[M-2H]-295.38730932474
DeepCCS[M+Na]+269.17730932474
AllCCS[M+H]+258.132859911
AllCCS[M+H-H2O]+258.432859911
AllCCS[M+NH4]+257.932859911
AllCCS[M+Na]+257.832859911
AllCCS[M-H]-244.332859911
AllCCS[M+Na-2H]-248.232859911
AllCCS[M+HCOO]-252.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sesaminol 2-O-triglucosideOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O5566.5Standard polar33892256
Sesaminol 2-O-triglucosideOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O6176.8Standard non polar33892256
Sesaminol 2-O-triglucosideOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C=C4OCOC4=C3)[C@@H]3CO[C@@H](CO3)C3=CC=C4OCOC4=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O6849.5Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 10V, Positive-QTOFsplash10-0gvk-0408109070-75390955f7b0d93e17e92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 20V, Positive-QTOFsplash10-00kb-0908023010-445384f28573520f4a3d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 40V, Positive-QTOFsplash10-0f6t-0915101010-c22c8b7e99c642168fe42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 10V, Negative-QTOFsplash10-01td-1717137390-0b219a0a2bbfeaef20b92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 20V, Negative-QTOFsplash10-01r7-2908005320-80db571eb8951addad6f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 40V, Negative-QTOFsplash10-002f-1916011100-dcae8103b1d59b0a84292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 10V, Negative-QTOFsplash10-004i-0100001290-d4e5b3c7a5e08c50046b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 20V, Negative-QTOFsplash10-004i-1201002890-ba05ed2a21094b4b7e4b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 40V, Negative-QTOFsplash10-00kf-9202016510-96d672cf366cd7b346fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 10V, Positive-QTOFsplash10-001j-0003003190-014c670f2178e03687422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 20V, Positive-QTOFsplash10-0hh9-1702018980-f282a8c6f77eaf4361e02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesaminol 2-O-triglucoside 40V, Positive-QTOFsplash10-0a4i-9538135310-5c5e660c1cc3e02239b82021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C 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 IDFDB029947
KNApSAcK IDNot Available
Chemspider ID9753486
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11578719
PDB IDNot Available
ChEBI ID172838
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. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]