Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:18:23 UTC
Update Date2022-03-07 02:55:36 UTC
HMDB IDHMDB0038024
Secondary Accession Numbers
  • HMDB38024
Metabolite Identification
Common Namebeta-Santalyl acetate
Descriptionbeta-Santalyl acetate, also known as b-santalyl acetic acid, 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 beta-Santalyl acetate.
Structure
Data?1563863128
Synonyms
ValueSource
b-Santalyl acetateGenerator
b-Santalyl acetic acidGenerator
beta-Santalyl acetic acidGenerator
Β-santalyl acetateGenerator
Β-santalyl acetic acidGenerator
(2Z)-2-Methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetic acidGenerator
Chemical FormulaC17H26O2
Average Molecular Weight262.3871
Monoisotopic Molecular Weight262.193280076
IUPAC Name(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate
Traditional Name(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate
CAS Registry Number77-43-0
SMILES
CC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C
InChI Identifier
InChI=1S/C17H26O2/c1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,15-16H,2,5,7-11H2,1,3-4H3/b12-6-
InChI KeyRCFGRZLLBGMERD-SDQBBNPISA-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
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point383.00 to 385.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility45.13 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.480 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0029 g/LALOGPS
logP5.07ALOGPS
logP3.68ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity78.38 m³·mol⁻¹ChemAxon
Polarizability31.3 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]+164.06431661259
DarkChem[M-H]-158.7431661259
DeepCCS[M+H]+166.06830932474
DeepCCS[M-H]-163.7130932474
DeepCCS[M-2H]-196.59630932474
DeepCCS[M+Na]+172.16130932474
AllCCS[M+H]+165.732859911
AllCCS[M+H-H2O]+162.432859911
AllCCS[M+NH4]+168.732859911
AllCCS[M+Na]+169.632859911
AllCCS[M-H]-171.632859911
AllCCS[M+Na-2H]-172.132859911
AllCCS[M+HCOO]-172.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-Santalyl acetateCC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C2221.6Standard polar33892256
beta-Santalyl acetateCC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C1778.6Standard non polar33892256
beta-Santalyl acetateCC(=O)OC\C(C)=C/CCC1(C)C2CCC(C2)C1=C1867.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Santalyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00rf-9840000000-bfbcc5ddfed7844cfee52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Santalyl acetate 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-Santalyl acetate 10V, Positive-QTOFsplash10-0ik9-1290000000-336def1de7f59071d6952016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 20V, Positive-QTOFsplash10-0udi-2970000000-b215d99219a227887e1f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 40V, Positive-QTOFsplash10-014i-9500000000-7e0a43aaed25e89ed3222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 10V, Negative-QTOFsplash10-03di-3090000000-67a096677c5c95a713702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 20V, Negative-QTOFsplash10-0bt9-9170000000-84566c6e9a5d6c6954d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 40V, Negative-QTOFsplash10-052f-9420000000-ea86bc811fb2be8caa132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 10V, Positive-QTOFsplash10-001i-9740000000-14afa26ad12768b3aeee2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 20V, Positive-QTOFsplash10-00si-7910000000-b2f667fc52b4b22fead92021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 40V, Positive-QTOFsplash10-00ne-9000000000-03c1dcdf9159ad95fe4a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 10V, Negative-QTOFsplash10-0udi-2090000000-d296a28722344176bc032021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 20V, Negative-QTOFsplash10-0bt9-7490000000-69c5f4a8ff66a5cad4a52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Santalyl acetate 40V, Negative-QTOFsplash10-0a4i-9820000000-1a3e1eb9d3791d9d89f12021-09-25Wishart 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 IDFDB017233
KNApSAcK IDNot Available
Chemspider ID14993148
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20402280
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1045491
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.