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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:35:09 UTC
Update Date2021-10-13 06:56:44 UTC
HMDB IDHMDB0036445
Secondary Accession Numbers
  • HMDB36445
Metabolite Identification
Common NameBulnesol
DescriptionBulnesol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Bulnesol.
Structure
Data?1563862877
Synonyms
ValueSource
BullnesolHMDB
Guai-1(10)-en-11-olHMDB
Chemical FormulaC15H26O
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
IUPAC Name2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol
Traditional Name2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol
CAS Registry Number22451-73-6
SMILES
CC1CCC2=C(C)CCC(CC12)C(C)(C)O
InChI Identifier
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3
InChI KeyLGOFSGDSFQNIAT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point69 - 70 °CNot Available
Boiling Point136.00 to 138.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7.07 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.771 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.077 g/LALOGPS
logP10(4.35) g/LALOGPS
logP10(3.42) g/LChemAxon
logS10(-3.5) g/LALOGPS
pKa (Strongest Acidic)19.41ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.24 m³·mol⁻¹ChemAxon
Polarizability27.73 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]+155.24731661259
DarkChem[M-H]-149.86231661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BulnesolCC1CCC2=C(C)CCC(CC12)C(C)(C)O2163.8Standard polar33892256
BulnesolCC1CCC2=C(C)CCC(CC12)C(C)(C)O1643.5Standard non polar33892256
BulnesolCC1CCC2=C(C)CCC(CC12)C(C)(C)O1661.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bulnesol,1TMS,isomer #1CC1=C2CCC(C)C2CC(C(C)(C)O[Si](C)(C)C)CC11784.4Semi standard non polar33892256
Bulnesol,1TBDMS,isomer #1CC1=C2CCC(C)C2CC(C(C)(C)O[Si](C)(C)C(C)(C)C)CC12042.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Bulnesol GC-EI-Q (Non-derivatized)splash10-0a4l-9800000000-609888bba67ab368c5472020-07-08HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bulnesol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-3920000000-877389d960e734424a232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bulnesol GC-MS (1 TMS) - 70eV, Positivesplash10-009i-5790000000-8d328feed128791aabd72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bulnesol 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 - Bulnesol 10V, Positive-QTOFsplash10-0ab9-0290000000-159f3f87b7cfc325d4a82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 20V, Positive-QTOFsplash10-0ck9-1960000000-8a1f8a563853329a10322016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 40V, Positive-QTOFsplash10-0fes-6900000000-e900b13083beb5c686ab2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 10V, Negative-QTOFsplash10-00di-0090000000-7a5c979a1add0e1da18c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 20V, Negative-QTOFsplash10-0229-0490000000-5387d9093698c917b3662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 40V, Negative-QTOFsplash10-0c01-2920000000-725d60ad252f68c250d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 10V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 20V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 40V, Negative-QTOFsplash10-014i-0090000000-6be97b080a28e25070a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 10V, Positive-QTOFsplash10-0ab9-0290000000-ab44597e20e0543aae722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 20V, Positive-QTOFsplash10-0ac0-7930000000-6da54fe2d9b4d2da6bc22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bulnesol 40V, Positive-QTOFsplash10-055f-9100000000-9e8f1dd24183032dea512021-09-22Wishart 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 IDFDB015332
KNApSAcK IDC00029865
Chemspider ID81969
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90785
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012901
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.