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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:26:57 UTC
Update Date2022-03-07 02:55:14 UTC
HMDB IDHMDB0037209
Secondary Accession Numbers
  • HMDB37209
Metabolite Identification
Common Namealpha-Santalyl acetate
Descriptionalpha-Santalyl acetate, also known as a-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 significant number of articles have been published on alpha-Santalyl acetate.
Structure
Data?1563862993
Synonyms
ValueSource
a-Santalyl acetateGenerator
a-Santalyl acetic acidGenerator
alpha-Santalyl acetic acidGenerator
Α-santalyl acetateGenerator
Α-santalyl acetic acidGenerator
(+)-alpha-Santalyl acetateHMDB
alpha-Santalol acetateHMDB
(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpent-2-en-1-yl acetic acidGenerator
Chemical FormulaC17H26O2
Average Molecular Weight262.3871
Monoisotopic Molecular Weight262.193280076
IUPAC Name(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpent-2-en-1-yl acetate
Traditional Name(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpent-2-en-1-yl acetate
CAS Registry Number41414-75-9
SMILES
CC(=O)OC\C(C)=C/CCC1(C)C2CC3C(C2)C13C
InChI Identifier
InChI=1S/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-
InChI KeyIXRPKRWXUJOOBZ-WDZFZDKYSA-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
  • Santalane sesquiterpenoid
  • 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
Physiological effect
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 Solubility0.0016 g/LALOGPS
logP4.46ALOGPS
logP3.26ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity76.62 m³·mol⁻¹ChemAxon
Polarizability30.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+163.13831661259
DarkChem[M-H]-157.64631661259
DeepCCS[M-2H]-197.26730932474
DeepCCS[M+Na]+172.43430932474
AllCCS[M+H]+163.832859911
AllCCS[M+H-H2O]+160.632859911
AllCCS[M+NH4]+166.832859911
AllCCS[M+Na]+167.632859911
AllCCS[M-H]-172.332859911
AllCCS[M+Na-2H]-172.632859911
AllCCS[M+HCOO]-173.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-Santalyl acetateCC(=O)OC\C(C)=C/CCC1(C)C2CC3C(C2)C13C2170.8Standard polar33892256
alpha-Santalyl acetateCC(=O)OC\C(C)=C/CCC1(C)C2CC3C(C2)C13C1690.0Standard non polar33892256
alpha-Santalyl acetateCC(=O)OC\C(C)=C/CCC1(C)C2CC3C(C2)C13C1866.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Santalyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0v4u-6950000000-db8450699eecdcc7124a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Santalyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-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 - alpha-Santalyl acetate 10V, Positive-QTOFsplash10-0ik9-0290000000-5f9006f03d8fe27b90bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 20V, Positive-QTOFsplash10-0udi-2980000000-0f2608879dbd9806efa12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 40V, Positive-QTOFsplash10-014i-4900000000-69dbe67d1e52e963858d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 10V, Negative-QTOFsplash10-03di-3090000000-b676f0ce994600196e102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 20V, Negative-QTOFsplash10-0bt9-9170000000-29755f458005b6f987a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 40V, Negative-QTOFsplash10-052f-9420000000-0527963c4ae115d411732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 10V, Positive-QTOFsplash10-0w31-2490000000-7d925b8a809ed135c4fe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 20V, Positive-QTOFsplash10-0ff0-7960000000-3263b2746abc1db867842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 40V, Positive-QTOFsplash10-0159-9100000000-00bfb34d5d5be4da0f8d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 10V, Negative-QTOFsplash10-0o6r-2090000000-28b534eae23cfa3914c02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 20V, Negative-QTOFsplash10-03di-2190000000-8a324dcd2f6cef8da48a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Santalyl acetate 40V, Negative-QTOFsplash10-014i-1290000000-ea7267953dfefb7cd6752021-09-24Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID4949418
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6445771
PDB IDNot Available
ChEBI ID177267
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.