Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:51:38 UTC
Update Date2022-03-07 02:54:17 UTC
HMDB IDHMDB0034929
Secondary Accession Numbers
  • HMDB34929
Metabolite Identification
Common Name3beta-Tirucalla-7,24-dien-3-ol
Description3beta-Tirucalla-7,24-dien-3-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-Tirucalla-7,24-dien-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862637
Synonyms
ValueSource
3b-Tirucalla-7,24-dien-3-olGenerator
3Β-tirucalla-7,24-dien-3-olGenerator
Chemical FormulaC30H50O
Average Molecular Weight426.7174
Monoisotopic Molecular Weight426.386166222
IUPAC Name2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
Traditional Name2,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
CAS Registry NumberNot Available
SMILES
CC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3
InChI KeyDICCPNLDOZNSML-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
  • Cholesterol
  • Cholesterol-skeleton
  • Cholestane-skeleton
  • Hydroxysteroid
  • 3-hydroxysteroid
  • 3-hydroxy-delta-7-steroid
  • Steroid
  • Delta-7-steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point95.5 - 97 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00011 g/LALOGPS
logP7.98ALOGPS
logP7.75ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)19.55ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity134.81 m³·mol⁻¹ChemAxon
Polarizability54.07 ųChemAxon
Number of Rings4ChemAxon
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]+203.34231661259
DarkChem[M-H]-198.53831661259
DeepCCS[M-2H]-241.89530932474
DeepCCS[M+Na]+217.12330932474
AllCCS[M+H]+215.032859911
AllCCS[M+H-H2O]+213.132859911
AllCCS[M+NH4]+216.732859911
AllCCS[M+Na]+217.232859911
AllCCS[M-H]-214.832859911
AllCCS[M+Na-2H]-216.932859911
AllCCS[M+HCOO]-219.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3beta-Tirucalla-7,24-dien-3-olCC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C3059.2Standard polar33892256
3beta-Tirucalla-7,24-dien-3-olCC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C3288.3Standard non polar33892256
3beta-Tirucalla-7,24-dien-3-olCC(CCC=C(C)C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C3398.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3beta-Tirucalla-7,24-dien-3-ol,1TMS,isomer #1CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C)CCC4(C)C3CCC12C3434.0Semi standard non polar33892256
3beta-Tirucalla-7,24-dien-3-ol,1TBDMS,isomer #1CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C3660.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-2119400000-3abcafd5cc49269592982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol GC-MS (1 TMS) - 70eV, Positivesplash10-001i-3001900000-c28413d1771bf0dc8eb52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 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 - 3beta-Tirucalla-7,24-dien-3-ol 10V, Positive-QTOFsplash10-0a6r-0003900000-72c3f94b0d23fd0d6b9c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Positive-QTOFsplash10-056r-2129400000-085e25ee38946fdf62602015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Positive-QTOFsplash10-0uxr-3249100000-fc3bdc60df3556ed01b92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 10V, Negative-QTOFsplash10-004i-0000900000-f34d689cfc6b448268352015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Negative-QTOFsplash10-004i-0000900000-042fcb10449f08fc5f2e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Negative-QTOFsplash10-0a4l-1009400000-b4e988a0ca48144c07352015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 10V, Positive-QTOFsplash10-056u-9102300000-59da8627333b851748cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Positive-QTOFsplash10-0aou-9013000000-6b87bfa172b66fe5f36a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Positive-QTOFsplash10-05mp-9402000000-c770d0b43f9cd8b2cf9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 10V, Negative-QTOFsplash10-004i-0000900000-590c9e4adfdd12b64d932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 20V, Negative-QTOFsplash10-004i-0000900000-590c9e4adfdd12b64d932021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-Tirucalla-7,24-dien-3-ol 40V, Negative-QTOFsplash10-00fr-1001900000-29258993298bb672a3fc2021-09-25Wishart 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 IDFDB013519
KNApSAcK IDC00011163
Chemspider ID26516397
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12302181
PDB IDNot Available
ChEBI IDNot Available
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.