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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-08-12 20:30:51 UTC
Update Date2022-03-07 02:49:33 UTC
HMDB IDHMDB0006836
Secondary Accession Numbers
  • HMDB06836
Metabolite Identification
Common NameTetrahymanol
DescriptionTetrahymanol, also known as gammaceran-3b-ol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, tetrahymanol is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Tetrahymanol.
Structure
Data?1582752408
Synonyms
ValueSource
Gammaceran-3beta-olChEBI
Gammaceran-3b-olGenerator
Gammaceran-3β-olGenerator
WallichiniolHMDB
Gammaceran-3-olHMDB
Chemical FormulaC30H52O
Average Molecular Weight428.7333
Monoisotopic Molecular Weight428.401816286
IUPAC Name(3S,4aR,6aR,6bR,8aS,12aS,12bR,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-docosahydropicen-3-ol
Traditional Nametetrahymanol
CAS Registry Number2130-17-8
SMILES
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C
InChI Identifier
InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
InChI KeyBFNSRKHIVITRJP-VJBYBJRLSA-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
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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 Solubility3.5e-05 g/LALOGPS
logP6.56ALOGPS
logP7.81ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity131.06 m³·mol⁻¹ChemAxon
Polarizability54.73 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+199.12131661259
DarkChem[M-H]-193.54631661259
DeepCCS[M-2H]-249.14630932474
DeepCCS[M+Na]+223.16330932474
AllCCS[M+H]+218.132859911
AllCCS[M+H-H2O]+216.432859911
AllCCS[M+NH4]+219.732859911
AllCCS[M+Na]+220.232859911
AllCCS[M-H]-209.332859911
AllCCS[M+Na-2H]-211.232859911
AllCCS[M+HCOO]-213.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tetrahymanol[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C2608.3Standard polar33892256
Tetrahymanol[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C3406.3Standard non polar33892256
Tetrahymanol[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]1(C)CCCC2(C)C3441.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tetrahymanol,1TMS,isomer #1CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]3CC[C@]21C3315.8Semi standard non polar33892256
Tetrahymanol,1TBDMS,isomer #1CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]3CC[C@]21C3539.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahymanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-0118900000-152e8a2f04552c4872542017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahymanol GC-MS (1 TMS) - 70eV, Positivesplash10-0079-1011900000-3e4c0f19ce801cc3dc112017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahymanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahymanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 10V, Positive-QTOFsplash10-03fr-0001900000-bb292bd7c72dd64736ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 20V, Positive-QTOFsplash10-03fr-2347900000-90033ebac1e5884d59382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 40V, Positive-QTOFsplash10-07ym-1449100000-c6bb233e2e0ffb2f3b702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 10V, Negative-QTOFsplash10-004i-0000900000-4cf72beae6d79356d66f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 20V, Negative-QTOFsplash10-004i-0000900000-72c03fca6ccd5d62291a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 40V, Negative-QTOFsplash10-01ot-1019500000-04a438296299c9cc33a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 10V, Negative-QTOFsplash10-004i-0000900000-ed006f256d0151ef06142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 20V, Negative-QTOFsplash10-004i-0000900000-ed006f256d0151ef06142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 40V, Negative-QTOFsplash10-004i-0000900000-6758ad926322fa9c13ce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 10V, Positive-QTOFsplash10-004i-0130900000-2a9c8bf2c79658f79bd62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 20V, Positive-QTOFsplash10-004r-2890200000-e8a55d4892fba829db3f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahymanol 40V, Positive-QTOFsplash10-009i-3950000000-8d8584c673c75c1ac3272021-09-22Wishart 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 IDFDB024111
KNApSAcK IDNot Available
Chemspider ID147779
KEGG Compound IDC06083
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetrahymanol
METLIN IDNot Available
PubChem Compound168951
PDB IDNot Available
ChEBI ID9493
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 ReferencesNot Available