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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:08:49 UTC
Update Date2022-03-07 02:54:24 UTC
HMDB IDHMDB0035198
Secondary Accession Numbers
  • HMDB35198
Metabolite Identification
Common NameSesquithujene
DescriptionSesquithujene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Sesquithujene.
Structure
Data?1563862681
Synonyms
ValueSource
7-Epi-sesquithujeneHMDB
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
Traditional Name2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
CAS Registry Number58319-06-5
SMILES
CC(CCC=C(C)C)C12CC1C(C)=CC2
InChI Identifier
InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3
InChI KeyUCQHFDKBUHCAFR-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
  • Sesquisabinane sesquiterpenoid
  • 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
Disposition

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point257.20 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.015 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.290 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.007 g/LALOGPS
logP5.33ALOGPS
logP4.46ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.52 m³·mol⁻¹ChemAxon
Polarizability26.66 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]+150.51731661259
DarkChem[M-H]-147.2431661259
DeepCCS[M-2H]-186.7930932474
DeepCCS[M+Na]+162.49330932474
AllCCS[M+H]+149.432859911
AllCCS[M+H-H2O]+145.632859911
AllCCS[M+NH4]+153.032859911
AllCCS[M+Na]+154.032859911
AllCCS[M-H]-158.432859911
AllCCS[M+Na-2H]-158.932859911
AllCCS[M+HCOO]-159.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SesquithujeneCC(CCC=C(C)C)C12CC1C(C)=CC21628.6Standard polar33892256
SesquithujeneCC(CCC=C(C)C)C12CC1C(C)=CC21406.5Standard non polar33892256
SesquithujeneCC(CCC=C(C)C)C12CC1C(C)=CC21397.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sesquithujene GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9700000000-74ff094653c7b3b6e1eb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sesquithujene 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 - Sesquithujene 10V, Positive-QTOFsplash10-0a4i-2590000000-b5384d5fb7dc6e9689102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 20V, Positive-QTOFsplash10-0aor-7930000000-f1378f0391ae7d0435792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 40V, Positive-QTOFsplash10-0uxr-9300000000-a578d4a5bd4fd24da80c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 10V, Negative-QTOFsplash10-0udi-0090000000-15a8edaa8d996225e1d92016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 20V, Negative-QTOFsplash10-0udi-0190000000-7db8a06fcb9bbdda20332016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 40V, Negative-QTOFsplash10-0079-4910000000-1d2a9e38ce673660af6f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 10V, Positive-QTOFsplash10-0006-9000000000-4583fbec1365012a35992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 20V, Positive-QTOFsplash10-0006-9100000000-7fb6841aa689fc1e10052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 40V, Positive-QTOFsplash10-0006-9000000000-f4d65e18fafd9c9825872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 20V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sesquithujene 40V, Negative-QTOFsplash10-0udv-9350000000-a9b5b9fc08a8aea793e52021-09-23Wishart 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 IDFDB013844
KNApSAcK IDC00011967
Chemspider ID26537483
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53439065
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1122921
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.