Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:02:24 UTC
Update Date2022-03-07 02:54:21 UTC
HMDB IDHMDB0035097
Secondary Accession Numbers
  • HMDB35097
Metabolite Identification
Common Namebeta-Costol
Descriptionbeta-Costol, also known as b-costol, belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on beta-Costol.
Structure
Data?1563862665
Synonyms
ValueSource
b-CostolGenerator
Β-costolGenerator
SesquibenihiolHMDB
Chemical FormulaC15H24O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
IUPAC Name2-(4a-methyl-8-methylidene-decahydronaphthalen-2-yl)prop-2-en-1-ol
Traditional Name2-(4a-methyl-8-methylidene-octahydronaphthalen-2-yl)prop-2-en-1-ol
CAS Registry NumberNot Available
SMILES
CC12CCCC(=C)C1CC(CC2)C(=C)CO
InChI Identifier
InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3
InChI KeyFKWGZOFNSIESOX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Alternative Parents
Substituents
  • Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
  • 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
Process
Role
Physical Properties
StateNot Available
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 Solubility0.023 g/LALOGPS
logP3.85ALOGPS
logP3.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)16.88ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.15 m³·mol⁻¹ChemAxon
Polarizability26.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.82931661259
DarkChem[M-H]-146.93531661259
DeepCCS[M-2H]-184.47830932474
DeepCCS[M+Na]+159.26530932474
AllCCS[M+H]+154.332859911
AllCCS[M+H-H2O]+150.532859911
AllCCS[M+NH4]+157.832859911
AllCCS[M+Na]+158.832859911
AllCCS[M-H]-159.632859911
AllCCS[M+Na-2H]-160.232859911
AllCCS[M+HCOO]-160.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-CostolCC12CCCC(=C)C1CC(CC2)C(=C)CO2486.3Standard polar33892256
beta-CostolCC12CCCC(=C)C1CC(CC2)C(=C)CO1711.9Standard non polar33892256
beta-CostolCC12CCCC(=C)C1CC(CC2)C(=C)CO1773.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Costol,1TMS,isomer #1C=C(CO[Si](C)(C)C)C1CCC2(C)CCCC(=C)C2C11830.3Semi standard non polar33892256
beta-Costol,1TBDMS,isomer #1C=C(CO[Si](C)(C)C(C)(C)C)C1CCC2(C)CCCC(=C)C2C12105.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Costol GC-MS (Non-derivatized) - 70eV, Positivesplash10-059l-0910000000-254a944cf96ddf5fba082017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Costol GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-3970000000-159fb53064f7dceb0d392017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Costol 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 - beta-Costol 10V, Positive-QTOFsplash10-0fk9-0290000000-103abc93c7fc5f0bdd4d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 20V, Positive-QTOFsplash10-0w90-4960000000-de8a4d30a6e316ec13bb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 40V, Positive-QTOFsplash10-014r-5900000000-521a8d6b5893e8cb95422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 10V, Negative-QTOFsplash10-014i-0190000000-d7bf1fafef810510e8882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 20V, Negative-QTOFsplash10-014r-0690000000-0e942bcb44f28c7c7be02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 40V, Negative-QTOFsplash10-0h2r-2910000000-ed6dcc81c75eafabc6792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 10V, Negative-QTOFsplash10-014i-0290000000-37170863788046f659092021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 20V, Negative-QTOFsplash10-014r-0890000000-76f960f817a254b001b32021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 40V, Negative-QTOFsplash10-014r-2960000000-a07766b34dc6329bb1432021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 10V, Positive-QTOFsplash10-00di-3970000000-e6b08e8706e3038b22b12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 20V, Positive-QTOFsplash10-0233-2900000000-dc65d6c09b7c2e2b15d32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Costol 40V, Positive-QTOFsplash10-0006-9100000000-d6532eab8e6f5d995ad62021-09-25Wishart 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 IDFDB013726
KNApSAcK IDC00012722
Chemspider ID35013843
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12304104
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.