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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:53:06 UTC
Update Date2021-10-13 06:58:30 UTC
HMDB IDHMDB0036716
Secondary Accession Numbers
  • HMDB36716
Metabolite Identification
Common Namebeta-Santalol
Descriptionbeta-Santalol, also known as b-santalenol, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Thus, beta-santalol is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on beta-Santalol.
Structure
Data?1563862914
Synonyms
ValueSource
(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-olChEBI
2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-olChEBI
beta-SantalenolChEBI
(1S-(1a,2a(Z),4a))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-olGenerator
(1S-(1Α,2α(Z),4α))-2-methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-olGenerator
b-SantalenolGenerator
Β-santalenolGenerator
b-SantalolGenerator
Β-santalolGenerator
(-)-(Z)-beta-SantalolHMDB
(-)-beta-SantalolHMDB
(Z)-beta-SantalolHMDB
beta-(Z)-SantalolHMDB
cis-b-SantalolHMDB
cis-beta-SantalolHMDB
FEMA 3006HMDB
Chemical FormulaC15H24O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
IUPAC Name(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol
Traditional Nameβ-santalol
CAS Registry Number77-42-9
SMILES
C\C(CO)=C\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C
InChI Identifier
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1
InChI KeyOJYKYCDSGQGTRJ-GQYWAMEOSA-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
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point311.00 to 313.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.19 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.446 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP10(4.42) g/LALOGPS
logP10(3.24) g/LChemAxon
logS10(-3.9) g/LALOGPS
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.23 m³·mol⁻¹ChemAxon
Polarizability27.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.2931661259
DarkChem[M-H]-150.39531661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
beta-Santalol,1TMS,#1C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO[Si](C)(C)C1726.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
beta-Santalol,1TBDMS,#1C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO[Si](C)(C)C(C)(C)C1960.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Santalol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0603-8920000000-5ecc49b8f3267a9c33d72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Santalol GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9880000000-ccd392a1f733a8a546e52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Santalol 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-Santalol 10V, Positive-QTOFsplash10-0fk9-0290000000-0f8090b4ab9f8d2135412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 20V, Positive-QTOFsplash10-0uk9-7960000000-a1734541a3fc0a08f59d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 40V, Positive-QTOFsplash10-014r-9300000000-2feb2c3c20111921c4e72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 10V, Negative-QTOFsplash10-014i-0090000000-937e2fbe83a997812ab32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 20V, Negative-QTOFsplash10-014i-0290000000-0e2a36e2e152505452972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 40V, Negative-QTOFsplash10-059i-4910000000-2e14f7cf35d3bd297c2d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 10V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 20V, Negative-QTOFsplash10-014i-0090000000-3c9a230b4e12a301683c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 40V, Negative-QTOFsplash10-014i-0970000000-7a458969bccb72fc949e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 10V, Positive-QTOFsplash10-00dj-6910000000-fc0fa14e01d23203d3ea2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 20V, Positive-QTOFsplash10-01c0-8910000000-12e687e25f96600566c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalol 40V, Positive-QTOFsplash10-00kf-9100000000-a2c162e3a7223af8fbfe2021-09-22Wishart 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 IDFDB015653
KNApSAcK IDC00003183
Chemspider ID20118119
KEGG Compound IDC09720
BioCyc IDCPD-13497
BiGG IDNot Available
Wikipedia LinkΒ-Santalol
METLIN IDNot Available
PubChem Compound6857681
PDB IDNot Available
ChEBI ID10441
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1377041
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.