Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:55:03 UTC
Update Date2022-03-07 02:54:18 UTC
HMDB IDHMDB0034982
Secondary Accession Numbers
  • HMDB34982
Metabolite Identification
Common Name10-Epijunenol
Description10-Epijunenol belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. Based on a literature review a small amount of articles have been published on 10-Epijunenol.
Structure
Data?1563862646
Synonyms
ValueSource
Triol derivative OF 11,13-dihydroreynosinHMDB
Chemical FormulaC15H26O
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
IUPAC Name4a-methyl-8-methylidene-2-(propan-2-yl)-decahydronaphthalen-1-ol
Traditional Name2-isopropyl-4a-methyl-8-methylidene-octahydronaphthalen-1-ol
CAS Registry Number62358-38-7
SMILES
CC(C)C1CCC2(C)CCCC(=C)C2C1O
InChI Identifier
InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-14,16H,3,5-9H2,1-2,4H3
InChI KeyMSJJKJCIFIGTJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Alternative Parents
Substituents
  • Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point31 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP3.54ALOGPS
logP3.69ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-0.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.12 m³·mol⁻¹ChemAxon
Polarizability27.46 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]+155.49731661259
DarkChem[M-H]-150.81531661259
DeepCCS[M+H]+155.04330932474
DeepCCS[M-H]-152.26430932474
DeepCCS[M-2H]-188.08230932474
DeepCCS[M+Na]+163.78230932474
AllCCS[M+H]+154.732859911
AllCCS[M+H-H2O]+151.032859911
AllCCS[M+NH4]+158.232859911
AllCCS[M+Na]+159.232859911
AllCCS[M-H]-161.332859911
AllCCS[M+Na-2H]-162.032859911
AllCCS[M+HCOO]-162.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
10-EpijunenolCC(C)C1CCC2(C)CCCC(=C)C2C1O2065.0Standard polar33892256
10-EpijunenolCC(C)C1CCC2(C)CCCC(=C)C2C1O1621.2Standard non polar33892256
10-EpijunenolCC(C)C1CCC2(C)CCCC(=C)C2C1O1632.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
10-Epijunenol,1TMS,isomer #1C=C1CCCC2(C)CCC(C(C)C)C(O[Si](C)(C)C)C121692.7Semi standard non polar33892256
10-Epijunenol,1TBDMS,isomer #1C=C1CCCC2(C)CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C121940.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 10-Epijunenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-4920000000-934ee0125dbe59f91cfa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Epijunenol GC-MS (1 TMS) - 70eV, Positivesplash10-004i-4390000000-1593ed12ad1f47df26c52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Epijunenol 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 - 10-Epijunenol 10V, Positive-QTOFsplash10-0ab9-0290000000-5f83f357a9b68ba80f682015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 20V, Positive-QTOFsplash10-0ab9-4950000000-b4e682c2dadc378f41b22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 40V, Positive-QTOFsplash10-014i-9700000000-f49f184c7059cd08f7f22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 10V, Negative-QTOFsplash10-00di-0090000000-0f2b8a7c3a9b57d08fed2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 20V, Negative-QTOFsplash10-00di-0190000000-a0fcd3fb9a15dd7e1c2d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 40V, Negative-QTOFsplash10-0a4i-0930000000-e5a1fe9b6368001a69e52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 10V, Positive-QTOFsplash10-00di-0090000000-d4d7ec3f71a4754e6c9e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 20V, Positive-QTOFsplash10-00di-6950000000-72f296173e32be722d852021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 40V, Positive-QTOFsplash10-0a4i-9300000000-77b3a7cabdf381ac66e72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 10V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 20V, Negative-QTOFsplash10-00di-0090000000-7d690b3f315e99a097d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Epijunenol 40V, Negative-QTOFsplash10-00di-0970000000-ee436449b7993cea7b7b2021-09-24Wishart 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 IDFDB013583
KNApSAcK IDC00012805
Chemspider ID35013809
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound573015
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.