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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:56:11 UTC
Update Date2022-03-07 02:54:19 UTC
HMDB IDHMDB0034997
Secondary Accession Numbers
  • HMDB34997
Metabolite Identification
Common Namebeta-Selinene
Descriptionbeta-Selinene, also known as β-selinene, 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. Thus, beta-selinene is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on beta-Selinene.
Structure
Data?1563862648
Synonyms
ValueSource
7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthaleneChEBI
b-SelineneGenerator
Β-selineneGenerator
(+)-beta-SelineneHMDB
beta-EudesmeneHMDB
Cyperene IIHMDB
Eudesma-4(14),11-dieneHMDB
Selina-4(10),11-dieneHMDB
Selina-4(14),11-dieneHMDB
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene
Traditional Name4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-octahydronaphthalene
CAS Registry Number17066-67-0
SMILES
CC(=C)C1CCC2(C)CCCC(=C)C2C1
InChI Identifier
InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3
InChI KeyYOVSPTNQHMDJAG-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
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
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 Solubility0.0033 g/LALOGPS
logP5.26ALOGPS
logP4.58ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.38 m³·mol⁻¹ChemAxon
Polarizability26.02 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]+150.22631661259
DarkChem[M-H]-146.20831661259
DeepCCS[M+H]+152.22530932474
DeepCCS[M-H]-149.86730932474
DeepCCS[M-2H]-184.97330932474
DeepCCS[M+Na]+160.36630932474
AllCCS[M+H]+149.632859911
AllCCS[M+H-H2O]+145.632859911
AllCCS[M+NH4]+153.332859911
AllCCS[M+Na]+154.332859911
AllCCS[M-H]-157.232859911
AllCCS[M+Na-2H]-157.832859911
AllCCS[M+HCOO]-158.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-SelineneCC(=C)C1CCC2(C)CCCC(=C)C2C11709.1Standard polar33892256
beta-SelineneCC(=C)C1CCC2(C)CCCC(=C)C2C11482.9Standard non polar33892256
beta-SelineneCC(=C)C1CCC2(C)CCCC(=C)C2C11506.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - beta-Selinene EI-B (Non-derivatized)splash10-052f-9600000000-77ccff44fcef614446d52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - beta-Selinene EI-B (Non-derivatized)splash10-052f-9600000000-77ccff44fcef614446d52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Selinene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0079-1900000000-c67c8796ac11163894bc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Selinene 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-Selinene 10V, Positive-QTOFsplash10-0a4i-1490000000-e2713a1bd0819104728f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 20V, Positive-QTOFsplash10-0bti-3920000000-60cdd1952a5dc5fc4c412015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 40V, Positive-QTOFsplash10-00kr-6900000000-fd3bf19dfd43ab433ff72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 10V, Negative-QTOFsplash10-0udi-0090000000-c035df9bd3eb79c7f2132015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 20V, Negative-QTOFsplash10-0udi-0190000000-ecc3e96a4727877915052015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 40V, Negative-QTOFsplash10-000i-1910000000-c2b9a9f643ce1a3b09fa2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 10V, Positive-QTOFsplash10-0a4i-0950000000-657c37aa8da74dd44fb72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 20V, Positive-QTOFsplash10-0aei-4900000000-37262e542cc1219e82df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 40V, Positive-QTOFsplash10-00or-9200000000-07cb3c7e6c67c78384892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 20V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Selinene 40V, Negative-QTOFsplash10-0udi-0390000000-0705849c50c6382a45002021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013601
KNApSAcK IDC00003186
Chemspider ID453018
KEGG Compound IDC09723
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519361
PDB IDNot Available
ChEBI ID49271
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.