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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:44:40 UTC
Update Date2022-03-07 02:56:10 UTC
HMDB IDHMDB0039329
Secondary Accession Numbers
  • HMDB39329
Metabolite Identification
Common NameSoyasapogenol B 3-O-b-D-glucuronide
DescriptionSoyasapogenol B 3-O-b-D-glucuronide belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Soyasapogenol B 3-O-b-D-glucuronide.
Structure
Data?1563863355
Synonyms
ValueSource
3,4,5-Trihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylateGenerator
Chemical FormulaC36H58O9
Average Molecular Weight634.8403
Monoisotopic Molecular Weight634.408083454
IUPAC Name3,4,5-trihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-{[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number99541-89-6
SMILES
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C1
InChI Identifier
InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)
InChI KeyNARQRJFIZNOSJV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Monosaccharide
  • Cyclic alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Acetal
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
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 Solubility0.013 g/LALOGPS
logP4.03ALOGPS
logP3.44ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.52ChemAxon
pKa (Strongest Basic)-0.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity167.48 m³·mol⁻¹ChemAxon
Polarizability72.51 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+241.01731661259
DarkChem[M-H]-230.70431661259
DeepCCS[M-2H]-281.90330932474
DeepCCS[M+Na]+256.44730932474
AllCCS[M+H]+251.132859911
AllCCS[M+H-H2O]+250.432859911
AllCCS[M+NH4]+251.732859911
AllCCS[M+Na]+251.932859911
AllCCS[M-H]-223.332859911
AllCCS[M+Na-2H]-227.332859911
AllCCS[M+HCOO]-231.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Soyasapogenol B 3-O-b-D-glucuronideCC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C13227.4Standard polar33892256
Soyasapogenol B 3-O-b-D-glucuronideCC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C14552.4Standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronideCC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC34C)C2C15251.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15084.0Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #2CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15151.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #3CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15179.0Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #4CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15149.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #5CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15082.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TMS,isomer #6CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15180.9Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C14930.4Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #10CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15039.0Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #11CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15136.0Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #12CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15143.9Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #13CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15025.9Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #14CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15111.3Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #15CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15050.7Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #2CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15008.0Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #3CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15018.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #4CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15000.6Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #5CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15042.6Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #6CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15030.6Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #7CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15123.1Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #8CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15111.1Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TMS,isomer #9CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15131.6Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #1CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C14840.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #10CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14921.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #11CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14978.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #12CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14959.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #13CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14974.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #14CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15075.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #15CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15071.5Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #16CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15054.3Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #17CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14972.1Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #18CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14949.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #19CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15070.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #2CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14806.9Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #20CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14958.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #3CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14822.5Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #4CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14843.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #5CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14937.0Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #6CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14923.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #7CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14946.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #8CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14932.9Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,3TMS,isomer #9CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14933.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #1CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15294.3Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #2CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15377.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #3CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15403.1Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #4CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15372.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #5CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15312.0Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,1TBDMS,isomer #6CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15388.5Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #1CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15358.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #10CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15479.4Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #11CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15583.7Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #12CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15563.1Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #13CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15478.4Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #14CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15535.4Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #15CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15471.3Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #2CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15446.8Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #3CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15456.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #4CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15440.2Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #5CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15445.4Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #6CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15486.1Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #7CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15573.5Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #8CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15554.6Semi standard non polar33892256
Soyasapogenol B 3-O-b-D-glucuronide,2TBDMS,isomer #9CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15544.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Positive-QTOFsplash10-066v-0000936000-0d4c0d8cc178d67c386b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Positive-QTOFsplash10-0006-0100900000-35b402d8cec2c8d4ad6a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Positive-QTOFsplash10-052f-0213900000-42ad86d4e966e2ff35a62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Positive-QTOFsplash10-066v-0000936000-0d4c0d8cc178d67c386b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Positive-QTOFsplash10-0006-0100900000-35b402d8cec2c8d4ad6a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Positive-QTOFsplash10-052f-0213900000-42ad86d4e966e2ff35a62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Positive-QTOFsplash10-066v-0000936000-0d4c0d8cc178d67c386b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Positive-QTOFsplash10-0006-0100900000-35b402d8cec2c8d4ad6a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Positive-QTOFsplash10-052f-0213900000-42ad86d4e966e2ff35a62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Negative-QTOFsplash10-05nr-1200749000-3cd4d087a99aa3070d152015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Negative-QTOFsplash10-052r-1100921000-76aed6824d661677334f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Negative-QTOFsplash10-0a6r-3100900000-7db78b480403e8e851d92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Negative-QTOFsplash10-05nr-1200749000-3cd4d087a99aa3070d152015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Negative-QTOFsplash10-052r-1100921000-76aed6824d661677334f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Negative-QTOFsplash10-0a6r-3100900000-7db78b480403e8e851d92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Negative-QTOFsplash10-05nr-1200749000-3cd4d087a99aa3070d152015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Negative-QTOFsplash10-052r-1100921000-76aed6824d661677334f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Negative-QTOFsplash10-0a6r-3100900000-7db78b480403e8e851d92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Positive-QTOFsplash10-00kr-0000629000-3ca259956d0e19b550542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Positive-QTOFsplash10-00di-0210912000-d9e4ab315ea67e41878a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Positive-QTOFsplash10-0gba-0911400000-f7eba27fe09c01074d802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 10V, Negative-QTOFsplash10-001i-0000009000-7a29ee4135ce2687414c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 20V, Negative-QTOFsplash10-001i-2100139000-d87090ede74c5c05526f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Soyasapogenol B 3-O-b-D-glucuronide 40V, Negative-QTOFsplash10-0a4r-9200141000-d099fe3a8f9d3def06882021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018882
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13632903
PDB IDNot Available
ChEBI ID176267
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.