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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:22:23 UTC
Update Date2022-03-07 02:54:08 UTC
HMDB IDHMDB0034519
Secondary Accession Numbers
  • HMDB34519
Metabolite Identification
Common NameTheasapogenol A
DescriptionTheasapogenol A, also known as protoescigenin, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Theasapogenol A.
Structure
Data?1563862575
Synonyms
ValueSource
ProtoescigeninHMDB
Chemical FormulaC30H50O6
Average Molecular Weight506.7144
Monoisotopic Molecular Weight506.360739332
IUPAC Name4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol
Traditional Name4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol
CAS Registry Number13844-22-9
SMILES
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O
InChI Identifier
InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3
InChI KeyVKJLHZZPVLQJKG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point301 - 303 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.094 g/LALOGPS
logP2.76ALOGPS
logP1.46ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)13.29ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area121.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity139.7 m³·mol⁻¹ChemAxon
Polarizability58.61 ųChemAxon
Number of Rings5ChemAxon
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]+212.11731661259
DarkChem[M-H]-202.87731661259
DeepCCS[M+H]+224.31730932474
DeepCCS[M-H]-221.95930932474
DeepCCS[M-2H]-254.84430932474
DeepCCS[M+Na]+230.4130932474
AllCCS[M+H]+221.032859911
AllCCS[M+H-H2O]+219.632859911
AllCCS[M+NH4]+222.232859911
AllCCS[M+Na]+222.632859911
AllCCS[M-H]-214.732859911
AllCCS[M+Na-2H]-217.332859911
AllCCS[M+HCOO]-220.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Theasapogenol ACC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O2871.2Standard polar33892256
Theasapogenol ACC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O3188.2Standard non polar33892256
Theasapogenol ACC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O4592.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Theasapogenol A,1TMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O4370.1Semi standard non polar33892256
Theasapogenol A,1TMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O4359.2Semi standard non polar33892256
Theasapogenol A,1TMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O4366.6Semi standard non polar33892256
Theasapogenol A,1TMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O4349.5Semi standard non polar33892256
Theasapogenol A,1TMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O4345.8Semi standard non polar33892256
Theasapogenol A,1TMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C4384.4Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O4435.5Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #10CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O4406.3Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #11CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O4331.4Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #12CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C4404.6Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #13CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O4372.8Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #14CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C4430.8Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #15CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C4403.6Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O4419.7Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O4414.0Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O4358.4Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C4429.0Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O4413.2Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O4398.1Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #8CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O4350.1Semi standard non polar33892256
Theasapogenol A,2TMS,isomer #9CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C4424.4Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O4406.4Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #10CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C4332.3Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #11CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O4355.1Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #12CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O4216.1Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #13CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C4321.6Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #14CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O4282.7Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #15CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C4347.2Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #16CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C4319.0Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #17CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O4288.2Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #18CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C4353.9Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #19CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C4302.8Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O4405.4Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #20CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4373.6Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O4317.9Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C4415.9Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O4367.1Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O4228.5Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C4329.5Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #8CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O4298.4Semi standard non polar33892256
Theasapogenol A,3TMS,isomer #9CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C4362.7Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O4244.2Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #10CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4231.5Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #11CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O4145.9Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #12CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C4205.6Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #13CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C4161.9Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #14CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4213.2Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #15CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4212.1Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O4146.0Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C4238.9Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O4186.1Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C4247.1Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C4230.0Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O4155.0Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #8CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C4211.4Semi standard non polar33892256
Theasapogenol A,4TMS,isomer #9CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C4174.1Semi standard non polar33892256
Theasapogenol A,5TMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O4055.8Semi standard non polar33892256
Theasapogenol A,5TMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O)C1O[Si](C)(C)C4111.4Semi standard non polar33892256
Theasapogenol A,5TMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C4085.2Semi standard non polar33892256
Theasapogenol A,5TMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4109.2Semi standard non polar33892256
Theasapogenol A,5TMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4091.4Semi standard non polar33892256
Theasapogenol A,5TMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C2(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4086.9Semi standard non polar33892256
Theasapogenol A,1TBDMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O4597.5Semi standard non polar33892256
Theasapogenol A,1TBDMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O4599.0Semi standard non polar33892256
Theasapogenol A,1TBDMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O4588.4Semi standard non polar33892256
Theasapogenol A,1TBDMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O4586.6Semi standard non polar33892256
Theasapogenol A,1TBDMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O4567.4Semi standard non polar33892256
Theasapogenol A,1TBDMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C4614.8Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O4890.4Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #10CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O4846.9Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #11CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O4766.8Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #12CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C4847.3Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #13CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4814.2Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #14CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4869.0Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #15CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4847.1Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O4857.8Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O4859.6Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O4799.9Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C4877.6Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O4859.1Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O4848.6Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #8CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O4796.2Semi standard non polar33892256
Theasapogenol A,2TBDMS,isomer #9CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C4870.2Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #1CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O5051.0Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #10CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4998.7Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #11CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O4986.2Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #12CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O4863.4Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #13CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C4963.4Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #14CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4913.8Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #15CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4983.4Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #16CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4970.1Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #17CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4905.6Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #18CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4985.8Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #19CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4953.1Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #2CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O5055.8Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #20CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5012.9Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #3CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O4966.4Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #4CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C5063.4Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #5CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O5013.0Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #6CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O[Si](C)(C)C(C)(C)C)C1O4894.2Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #7CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C2(CO)C(O)C1O[Si](C)(C)C(C)(C)C4995.7Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #8CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4945.7Semi standard non polar33892256
Theasapogenol A,3TBDMS,isomer #9CC1(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5014.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (Non-derivatized) - 70eV, Positivesplash10-004u-0001900000-0b2980ab9e92051397db2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (2 TMS) - 70eV, Positivesplash10-0080-0000019000-1ba727a2ca209e4757bd2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_3_11) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_3_17) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_3_18) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_4_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_4_7) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_4_8) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_4_11) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_4_12) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_4_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_5_1) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_5_2) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_5_5) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TMS_5_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TBDMS_2_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TBDMS_2_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TBDMS_3_5) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TBDMS_3_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TBDMS_3_11) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TBDMS_3_16) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TBDMS_3_17) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Theasapogenol A GC-MS (TBDMS_3_18) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 10V, Positive-QTOFsplash10-00dr-0000910000-7dea62c21471db8922ee2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 20V, Positive-QTOFsplash10-00di-0000900000-ab2553caeaadca702d262015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 40V, Positive-QTOFsplash10-00di-2265900000-a588d165aa52644537162015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 10V, Positive-QTOFsplash10-00dr-0000910000-7dea62c21471db8922ee2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 20V, Positive-QTOFsplash10-00di-0000900000-ab2553caeaadca702d262015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 40V, Positive-QTOFsplash10-00di-2265900000-a588d165aa52644537162015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 10V, Positive-QTOFsplash10-00dr-0000910000-7dea62c21471db8922ee2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 20V, Positive-QTOFsplash10-00di-0000900000-ab2553caeaadca702d262015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 40V, Positive-QTOFsplash10-00di-2265900000-a588d165aa52644537162015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 10V, Negative-QTOFsplash10-0a4r-0000950000-8e914401198dadabc6e22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 20V, Negative-QTOFsplash10-0a4r-0000900000-d6fd15b4738c1ea03dfa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 40V, Negative-QTOFsplash10-0a4i-0000900000-ec4aca1934e945072b7a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 10V, Negative-QTOFsplash10-0a4r-0000950000-8e914401198dadabc6e22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 20V, Negative-QTOFsplash10-0a4r-0000900000-d6fd15b4738c1ea03dfa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 40V, Negative-QTOFsplash10-0a4i-0000900000-ec4aca1934e945072b7a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 10V, Negative-QTOFsplash10-0a4r-0000950000-8e914401198dadabc6e22015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 20V, Negative-QTOFsplash10-0a4r-0000900000-d6fd15b4738c1ea03dfa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 40V, Negative-QTOFsplash10-0a4i-0000900000-ec4aca1934e945072b7a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 10V, Positive-QTOFsplash10-0a4i-0002690000-1c82968862347ce4c72a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 20V, Positive-QTOFsplash10-0a4s-0509510000-d70c99f514a2251e43e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 40V, Positive-QTOFsplash10-00xr-2905100000-c75f0b744a787a6952162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 10V, Negative-QTOFsplash10-0a4i-0000090000-09e3bd782656a62363912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 20V, Negative-QTOFsplash10-0a6r-0000910000-e402281028bb7550fcee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Theasapogenol A 40V, Negative-QTOFsplash10-0a4i-3001910000-39cb2767018ca91693292021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB013020
KNApSAcK IDNot Available
Chemspider ID531998
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound612009
PDB IDNot Available
ChEBI ID167962
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.