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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:06 UTC
Update Date2022-03-07 02:53:29 UTC
HMDB IDHMDB0032831
Secondary Accession Numbers
  • HMDB32831
Metabolite Identification
Common Name22-Angeloyltheasapogenol A
Description22-Angeloyltheasapogenol A 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 22-Angeloyltheasapogenol A.
Structure
Data?1563862314
Synonyms
ValueSource
3,5,10-Trihydroxy-4a,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-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoic acidHMDB
Chemical FormulaC35H56O7
Average Molecular Weight588.8149
Monoisotopic Molecular Weight588.402604146
IUPAC Name3,5,10-trihydroxy-4a,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-icosahydropicen-4-yl (2Z)-2-methylbut-2-enoate
Traditional Name3,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4-yl (2Z)-2-methylbut-2-enoate
CAS Registry Number200492-44-0
SMILES
C\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO
InChI Identifier
InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)30(3,4)16-22-21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(39)35(22,28)19-37/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-
InChI KeyBKBHDJLHSWOMFP-UKWGHVSLSA-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
  • Hydroxysteroid
  • 16-oxosteroid
  • Oxosteroid
  • 7-hydroxysteroid
  • Steroid
  • Fatty acid ester
  • Fatty acyl
  • Cyclic alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Primary alcohol
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point202 - 204 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.035 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0088 g/LALOGPS
logP4.45ALOGPS
logP3.67ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.57ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity163.52 m³·mol⁻¹ChemAxon
Polarizability68.07 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
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]+234.91631661259
DarkChem[M-H]-223.7431661259
DeepCCS[M-2H]-272.02330932474
DeepCCS[M+Na]+247.40930932474
AllCCS[M+H]+239.032859911
AllCCS[M+H-H2O]+238.032859911
AllCCS[M+NH4]+239.832859911
AllCCS[M+Na]+240.132859911
AllCCS[M-H]-222.832859911
AllCCS[M+Na-2H]-226.632859911
AllCCS[M+HCOO]-230.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
22-Angeloyltheasapogenol AC\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO3224.6Standard polar33892256
22-Angeloyltheasapogenol AC\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO4048.4Standard non polar33892256
22-Angeloyltheasapogenol AC\C=C(\C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C12CO4830.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
22-Angeloyltheasapogenol A,1TMS,isomer #1C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO4735.0Semi standard non polar33892256
22-Angeloyltheasapogenol A,1TMS,isomer #2C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO4708.0Semi standard non polar33892256
22-Angeloyltheasapogenol A,1TMS,isomer #3C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO4695.5Semi standard non polar33892256
22-Angeloyltheasapogenol A,1TMS,isomer #4C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO4693.0Semi standard non polar33892256
22-Angeloyltheasapogenol A,1TMS,isomer #5C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C4724.8Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #1C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO4672.3Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #10C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C4635.5Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #2C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO4661.5Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #3C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO4641.5Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #4C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C4703.3Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #5C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO4655.0Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #6C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO4599.4Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #7C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C4658.7Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #8C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO4587.0Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TMS,isomer #9C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C4640.7Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #1C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO4570.9Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #10C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C4523.5Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #2C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO4529.3Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #3C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C4578.0Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #4C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO4517.6Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #5C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C4561.4Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #6C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C4559.5Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #7C/C=C(/C)C(=O)OC1C(O)C(C)(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)C21CO4521.4Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #8C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C4560.6Semi standard non polar33892256
22-Angeloyltheasapogenol A,3TMS,isomer #9C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C4529.4Semi standard non polar33892256
22-Angeloyltheasapogenol A,4TMS,isomer #1C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(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)C21CO4428.3Semi standard non polar33892256
22-Angeloyltheasapogenol A,4TMS,isomer #2C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C4448.2Semi standard non polar33892256
22-Angeloyltheasapogenol A,4TMS,isomer #3C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C4435.2Semi standard non polar33892256
22-Angeloyltheasapogenol A,4TMS,isomer #4C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC4(C)C3(C)CC(O[Si](C)(C)C)C21CO[Si](C)(C)C4428.4Semi standard non polar33892256
22-Angeloyltheasapogenol A,4TMS,isomer #5C/C=C(/C)C(=O)OC1C(O)C(C)(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)C21CO[Si](C)(C)C4420.9Semi standard non polar33892256
22-Angeloyltheasapogenol A,1TBDMS,isomer #1C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO4958.4Semi standard non polar33892256
22-Angeloyltheasapogenol A,1TBDMS,isomer #2C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO4926.1Semi standard non polar33892256
22-Angeloyltheasapogenol A,1TBDMS,isomer #3C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO4914.5Semi standard non polar33892256
22-Angeloyltheasapogenol A,1TBDMS,isomer #4C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO4909.3Semi standard non polar33892256
22-Angeloyltheasapogenol A,1TBDMS,isomer #5C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C4944.1Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #1C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO5129.0Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #10C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO[Si](C)(C)C(C)(C)C5055.6Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #2C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO5096.2Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #3C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C21CO5091.8Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #4C/C=C(/C)C(=O)OC1C(O[Si](C)(C)C(C)(C)C)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C5138.7Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #5C/C=C(/C)C(=O)OC1C(O)C(C)(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)C21CO5091.5Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #6C/C=C(/C)C(=O)OC1C(O)C(C)(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)C21CO5045.7Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #7C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C5090.5Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #8C/C=C(/C)C(=O)OC1C(O)C(C)(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)C21CO5018.1Semi standard non polar33892256
22-Angeloyltheasapogenol A,2TBDMS,isomer #9C/C=C(/C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC4(C)C3(C)CC(O)C21CO[Si](C)(C)C(C)(C)C5060.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (Non-derivatized) - 70eV, Positivesplash10-00e9-3005690000-129504c217fc86d755cd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS ("22-Angeloyltheasapogenol A,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 22-Angeloyltheasapogenol A GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 10V, Positive-QTOFsplash10-0fk9-1000290000-615ee39dc6ad53d34d3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 20V, Positive-QTOFsplash10-0uk9-4000290000-d6a7f018fa8934de1c082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 40V, Positive-QTOFsplash10-0ff0-9000410000-5e61a65c4aa0fd0234462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 10V, Negative-QTOFsplash10-000i-1000090000-2390c00d69be9926c49e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 20V, Negative-QTOFsplash10-052r-2000290000-d4cbe596dba7240730fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 40V, Negative-QTOFsplash10-0aba-9000430000-46987b15bd6998637fad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 10V, Negative-QTOFsplash10-000i-1000090000-b4ade65a0a6382cd646d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 20V, Negative-QTOFsplash10-004j-6000930000-14359933a763eed0161e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 40V, Negative-QTOFsplash10-0pb9-9000120000-659293b16d2e424cebc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 10V, Positive-QTOFsplash10-000i-0000190000-c5ce1239a51ef972265d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 20V, Positive-QTOFsplash10-00du-0220980000-64ce2871f4f05493c9862021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 22-Angeloyltheasapogenol A 40V, Positive-QTOFsplash10-0aou-6911210000-3f4b1ceb426f4a0d44992021-09-23Wishart 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 IDFDB010808
KNApSAcK IDNot Available
Chemspider ID35013498
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751325
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1831961
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.