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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:09 UTC
Update Date2022-03-07 02:53:22 UTC
HMDB IDHMDB0032501
Secondary Accession Numbers
  • HMDB32501
Metabolite Identification
Common NameSantalyl acetate
DescriptionSantalyl acetate 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 Santalyl acetate.
Structure
Data?1563862270
Synonyms
ValueSource
Santalyl acetic acidGenerator
2-Methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetic acidHMDB
Chemical FormulaC17H26O2
Average Molecular Weight262.3871
Monoisotopic Molecular Weight262.193280076
IUPAC Name2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate
Traditional Name2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate
CAS Registry Number1323-00-8
SMILES
CC(=O)OCC(C)=CCCC1(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
InChI KeyRCFGRZLLBGMERD-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
  • 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
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.11 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.360The 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
Polarizability31.33 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]+164.10431661259
DarkChem[M-H]-160.20131661259
DeepCCS[M+H]+162.11830932474
DeepCCS[M-H]-159.7630932474
DeepCCS[M-2H]-192.70330932474
DeepCCS[M+Na]+168.21130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Santalyl acetateCC(=O)OCC(C)=CCCC1(C)C2CCC(C2)C1=C2221.6Standard polar33892256
Santalyl acetateCC(=O)OCC(C)=CCCC1(C)C2CCC(C2)C1=C1778.6Standard non polar33892256
Santalyl acetateCC(=O)OCC(C)=CCCC1(C)C2CCC(C2)C1=C1867.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Santalyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00rf-9840000000-bfbcc5ddfed7844cfee52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Santalyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 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 - Santalyl acetate 10V, Positive-QTOFsplash10-0ik9-1290000000-336def1de7f59071d6952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 20V, Positive-QTOFsplash10-0udi-2970000000-b215d99219a227887e1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 40V, Positive-QTOFsplash10-014i-9500000000-7e0a43aaed25e89ed3222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 10V, Negative-QTOFsplash10-03di-3090000000-67a096677c5c95a713702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 20V, Negative-QTOFsplash10-0bt9-9170000000-84566c6e9a5d6c6954d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 40V, Negative-QTOFsplash10-052f-9420000000-ea86bc811fb2be8caa132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 10V, Negative-QTOFsplash10-0udi-2090000000-d296a28722344176bc032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 20V, Negative-QTOFsplash10-0bt9-7490000000-69c5f4a8ff66a5cad4a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 40V, Negative-QTOFsplash10-0a4i-9820000000-1a3e1eb9d3791d9d89f12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 10V, Positive-QTOFsplash10-001i-9740000000-14afa26ad12768b3aeee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 20V, Positive-QTOFsplash10-00si-7910000000-b2f667fc52b4b22fead92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Santalyl acetate 40V, Positive-QTOFsplash10-00ne-9000000000-03c1dcdf9159ad95fe4a2021-09-23Wishart 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 IDFDB010230
KNApSAcK IDNot Available
Chemspider ID21171825
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound524257
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000041
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.