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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:21:37 UTC
Update Date2022-03-07 02:56:44 UTC
HMDB IDHMDB0040777
Secondary Accession Numbers
  • HMDB40777
Metabolite Identification
Common Name3beta-12,21-Baccharadien-3-ol
Description3beta-12,21-Baccharadien-3-ol 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 3beta-12,21-Baccharadien-3-ol.
Structure
Data?1563863587
Synonyms
ValueSource
3b-12,21-Baccharadien-3-olGenerator
3Β-12,21-baccharadien-3-olGenerator
Chemical FormulaC30H50O
Average Molecular Weight426.7174
Monoisotopic Molecular Weight426.386166222
IUPAC Name1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
Traditional Name1,1,4a,8,10a,10b-hexamethyl-8-(4-methylpent-3-en-1-yl)-3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysen-2-ol
CAS Registry Number160598-94-7
SMILES
CC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C
InChI Identifier
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)18-19-29(7)22(20-27)11-12-24-28(6)16-14-25(31)26(3,4)23(28)13-17-30(24,29)8/h10-11,23-25,31H,9,12-20H2,1-8H3
InChI KeyPLCSXUZKJJNYDO-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
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Point133 - 135 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00016 g/LALOGPS
logP8.37ALOGPS
logP7.76ChemAxon
logS-6.4ALOGPS
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 Count3ChemAxon
Refractivity134.74 m³·mol⁻¹ChemAxon
Polarizability54.98 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]+202.68431661259
DarkChem[M-H]-195.50231661259
DeepCCS[M-2H]-240.63930932474
DeepCCS[M+Na]+215.86730932474
AllCCS[M+H]+218.232859911
AllCCS[M+H-H2O]+216.332859911
AllCCS[M+NH4]+219.932859911
AllCCS[M+Na]+220.332859911
AllCCS[M-H]-215.932859911
AllCCS[M+Na-2H]-218.032859911
AllCCS[M+HCOO]-220.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3beta-12,21-Baccharadien-3-olCC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C2838.1Standard polar33892256
3beta-12,21-Baccharadien-3-olCC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C3349.7Standard non polar33892256
3beta-12,21-Baccharadien-3-olCC(C)=CCCC1(C)CCC2(C)C(C1)=CCC1C3(C)CCC(O)C(C)(C)C3CCC21C3383.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3beta-12,21-Baccharadien-3-ol,1TMS,isomer #1CC(C)=CCCC1(C)CCC2(C)C(=CCC3C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4CCC32C)C13372.9Semi standard non polar33892256
3beta-12,21-Baccharadien-3-ol,1TBDMS,isomer #1CC(C)=CCCC1(C)CCC2(C)C(=CCC3C4(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C4CCC32C)C13598.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3beta-12,21-Baccharadien-3-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dj-2019500000-53903744a071090150262017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3beta-12,21-Baccharadien-3-ol GC-MS (1 TMS) - 70eV, Positivesplash10-001i-3011900000-a6484d2c3207389946552017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3beta-12,21-Baccharadien-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-12,21-Baccharadien-3-ol 10V, Positive-QTOFsplash10-0a6r-0003900000-98263bbe1ac6279136552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 20V, Positive-QTOFsplash10-0a70-5549500000-fd1b21b0d8d618da90282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 40V, Positive-QTOFsplash10-0m0j-4569100000-06d7e37c23ea92bf9d332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 10V, Negative-QTOFsplash10-004i-0000900000-06ca5c1bd09a858982262017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 20V, Negative-QTOFsplash10-004i-0000900000-e66fa3044f384098535d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 40V, Negative-QTOFsplash10-0a4l-1009400000-42dbd618918908f81a5a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 10V, Negative-QTOFsplash10-004i-0000900000-590c9e4adfdd12b64d932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 20V, Negative-QTOFsplash10-004i-0000900000-590c9e4adfdd12b64d932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 40V, Negative-QTOFsplash10-004i-0001900000-976ebdb211cd92648b2c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 10V, Positive-QTOFsplash10-004i-0019400000-a8016bb0a20a03119dc82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 20V, Positive-QTOFsplash10-0076-9737200000-5330a0eabf808fd05aef2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3beta-12,21-Baccharadien-3-ol 40V, Positive-QTOFsplash10-0aor-9330000000-3c519fb37a5d85ca69572021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB020593
KNApSAcK IDNot Available
Chemspider ID35015024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752934
PDB IDNot Available
ChEBI ID175469
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.