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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:24:33 UTC
Update Date2021-10-13 07:10:51 UTC
HMDB IDHMDB0038125
Secondary Accession Numbers
  • HMDB38125
Metabolite Identification
Common Name1,4,9-Cadinatriene
Description1,4,9-Cadinatriene 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 1,4,9-Cadinatriene.
Structure
Data?1563863144
Synonyms
ValueSource
(-)-Cadala-1,4,9-trieneHMDB
1,4,9-CadalatrieneHMDB
Chemical FormulaC15H22
Average Molecular Weight202.3352
Monoisotopic Molecular Weight202.172150704
IUPAC Name4,7-dimethyl-1-(propan-2-yl)-1,2,6,8a-tetrahydronaphthalene
Traditional Name4-isopropyl-1,6-dimethyl-3,4,4a,7-tetrahydronaphthalene
CAS Registry Number71609-04-6
SMILES
CC(C)C1CC=C(C)C2=CCC(C)=CC12
InChI Identifier
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6-7,9-10,13,15H,5,8H2,1-4H3
InChI KeyKGEVYKNFJQYULL-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
  • Cadinane 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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point293.33 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility0.05 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.026 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.036 g/LALOGPS
logP10(5.13) g/LALOGPS
logP10(4.04) g/LChemAxon
logS10(-3.8) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.45 m³·mol⁻¹ChemAxon
Polarizability25.79 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.37731661259
DarkChem[M-H]-145.98231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4,9-Cadinatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05my-2900000000-e5abde0f484079e07bfc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4,9-Cadinatriene 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 - 1,4,9-Cadinatriene 10V, Positive-QTOFsplash10-0udi-0490000000-0f06640b75ea4f68c0c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 20V, Positive-QTOFsplash10-0w2a-2920000000-3478f6884c794a927b662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 40V, Positive-QTOFsplash10-11p0-7900000000-39f38fdc62c08960cd752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 10V, Negative-QTOFsplash10-0udi-0090000000-a6a35de2e477c7592f0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 20V, Negative-QTOFsplash10-0udi-0190000000-b37fc67c15735d7d7b5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 40V, Negative-QTOFsplash10-0k9i-1910000000-456593cd80b88166da482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 10V, Positive-QTOFsplash10-0udi-0590000000-97ed2063a48664ddc0362021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 20V, Positive-QTOFsplash10-0udm-6940000000-0926edf944a88e62e88e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 40V, Positive-QTOFsplash10-0006-9500000000-d06e5d7e8242a2011aa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 10V, Negative-QTOFsplash10-0udi-0090000000-0b1ac00c3b3c6c0a73b92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 20V, Negative-QTOFsplash10-0udi-0090000000-0b1ac00c3b3c6c0a73b92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4,9-Cadinatriene 40V, Negative-QTOFsplash10-052f-1900000000-db344876336e63d27bc62021-09-25Wishart 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 IDFDB017352
KNApSAcK IDC00020062
Chemspider ID35014514
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14083575
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1124711
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.