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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-11-28 09:41:35 UTC
Update Date2022-03-07 03:17:34 UTC
HMDB IDHMDB0059676
Secondary Accession Numbers
  • HMDB59676
Metabolite Identification
Common Namebeta-Vatirenene
Descriptionbeta-Vatirenene, also known as β-vatirenene, belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. beta-Vatirenene is possibly neutral.
Structure
Data?1563865962
Synonyms
ValueSource
b-VatireneneGenerator
Β-vatireneneGenerator
Chemical FormulaC15H22
Average Molecular Weight202.3352
Monoisotopic Molecular Weight202.172150704
IUPAC Name8,8a-dimethyl-2-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene
Traditional Name1,8a-dimethyl-7-(propan-2-ylidene)-1,2,6,8-tetrahydronaphthalene
CAS Registry NumberNot Available
SMILES
CC1CC=CC2=CCC(CC12C)=C(C)C
InChI Identifier
InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12H,6,8,10H2,1-4H3
InChI KeyQSUQBXKPPUWLTH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
Alternative Parents
Substituents
  • Eremophilane sesquiterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP5.72ALOGPS
logP4.06ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity69.37 m³·mol⁻¹ChemAxon
Polarizability25.53 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]+147.72331661259
DarkChem[M-H]-145.33131661259
DeepCCS[M-2H]-183.53430932474
DeepCCS[M+Na]+158.3130932474
AllCCS[M+H]+145.332859911
AllCCS[M+H-H2O]+141.232859911
AllCCS[M+NH4]+149.132859911
AllCCS[M+Na]+150.232859911
AllCCS[M-H]-155.532859911
AllCCS[M+Na-2H]-155.832859911
AllCCS[M+HCOO]-156.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-VatireneneCC1CC=CC2=CCC(CC12C)=C(C)C1741.5Standard polar33892256
beta-VatireneneCC1CC=CC2=CCC(CC12C)=C(C)C1525.7Standard non polar33892256
beta-VatireneneCC1CC=CC2=CCC(CC12C)=C(C)C1527.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Vatirenene GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-1900000000-112bdbe47795d99047742017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Vatirenene 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-Vatirenene 10V, Positive-QTOFsplash10-0udi-0490000000-b83b38b9502f6177f1712017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 20V, Positive-QTOFsplash10-0nmi-3920000000-4bad3170cce7ce295da12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 40V, Positive-QTOFsplash10-0fs9-6900000000-a6c061fd37525fbfe9642017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 10V, Negative-QTOFsplash10-0udi-0090000000-83467f21d15d6d40ed652017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 20V, Negative-QTOFsplash10-0udi-0190000000-c14ade69b9fcd45a373a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 40V, Negative-QTOFsplash10-0k9i-0910000000-7579ce88774798fe49a02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 10V, Positive-QTOFsplash10-03di-0910000000-fa61ec32c3999baa5a5c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 20V, Positive-QTOFsplash10-0gj3-2910000000-766dc28a1f5247318a462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 40V, Positive-QTOFsplash10-0006-9710000000-aa1193e84f6f4f67a46b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 10V, Negative-QTOFsplash10-0udi-0090000000-0b1ac00c3b3c6c0a73b92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 20V, Negative-QTOFsplash10-0udi-0090000000-0b1ac00c3b3c6c0a73b92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Vatirenene 40V, Negative-QTOFsplash10-052g-0910000000-e1d0a0ab68fb7bd692f32021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound608753
PDB IDNot Available
ChEBI ID89456
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.