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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:24:26 UTC
Update Date2022-03-07 02:55:38 UTC
HMDB IDHMDB0038123
Secondary Accession Numbers
  • HMDB38123
Metabolite Identification
Common Name1,5-Epoxy-4(14)-salvialene
Description1,5-Epoxy-4(14)-salvialene, also known as 1,5-epoxysalvial-4(14)-ene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 1,5-Epoxy-4(14)-salvialene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863143
Synonyms
ValueSource
1,5-Epoxysalvial-4(14)-eneHMDB
Chemical FormulaC15H24O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
IUPAC Name2-methyl-8-methylidene-5-(propan-2-yl)-11-oxatricyclo[5.3.1.0²,⁶]undecane
Traditional Name5-isopropyl-2-methyl-8-methylidene-11-oxatricyclo[5.3.1.0²,⁶]undecane
CAS Registry Number88395-47-5
SMILES
CC(C)C1CCC2(C)C3CCC(=C)C(O3)C12
InChI Identifier
InChI=1S/C15H24O/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3
InChI KeyBITBXAWCPCNKKN-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
  • Oxane
  • Tetrahydrofuran
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point61 - 62 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.01 g/LALOGPS
logP3.37ALOGPS
logP3.7ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.05 m³·mol⁻¹ChemAxon
Polarizability26.43 ųChemAxon
Number of Rings3ChemAxon
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]+152.58731661259
DarkChem[M-H]-147.86731661259
DeepCCS[M-2H]-190.70530932474
DeepCCS[M+Na]+166.82230932474
AllCCS[M+H]+153.432859911
AllCCS[M+H-H2O]+149.732859911
AllCCS[M+NH4]+156.932859911
AllCCS[M+Na]+158.032859911
AllCCS[M-H]-160.532859911
AllCCS[M+Na-2H]-160.832859911
AllCCS[M+HCOO]-161.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,5-Epoxy-4(14)-salvialeneCC(C)C1CCC2(C)C3CCC(=C)C(O3)C121931.3Standard polar33892256
1,5-Epoxy-4(14)-salvialeneCC(C)C1CCC2(C)C3CCC(=C)C(O3)C121546.7Standard non polar33892256
1,5-Epoxy-4(14)-salvialeneCC(C)C1CCC2(C)C3CCC(=C)C(O3)C121572.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Epoxy-4(14)-salvialene GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-6910000000-4dd6dc6f77e91a71d1312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,5-Epoxy-4(14)-salvialene 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 - 1,5-Epoxy-4(14)-salvialene 10V, Positive-QTOFsplash10-00di-1490000000-77ba06f36d4abf8a96572015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 20V, Positive-QTOFsplash10-00di-6790000000-e6edc7e7d37581a9ef372015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 40V, Positive-QTOFsplash10-0pvi-9100000000-9bdf6410a579649b93c02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 10V, Negative-QTOFsplash10-014i-0090000000-9bdf2d70626ddc716bf92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 20V, Negative-QTOFsplash10-014i-0190000000-f5c6ebe87af8f1e307c32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 40V, Negative-QTOFsplash10-0uk9-3910000000-63cac6b7192b212fd8482015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 10V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 20V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 40V, Negative-QTOFsplash10-015a-1920000000-131216a40698f0edec982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 10V, Positive-QTOFsplash10-00di-0090000000-a0be1c695aa70f176aed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 20V, Positive-QTOFsplash10-00dj-9480000000-7af777d86769474ee44a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,5-Epoxy-4(14)-salvialene 40V, Positive-QTOFsplash10-05r3-9100000000-8ac9adf72d55d923559e2021-09-22Wishart 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 IDFDB017349
KNApSAcK IDC00021423
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85669481
PDB IDNot Available
ChEBI IDNot Available
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.