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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:20:45 UTC
Update Date2021-10-13 06:41:42 UTC
HMDB IDHMDB0034498
Secondary Accession Numbers
  • HMDB34498
Metabolite Identification
Common Name(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene
Description(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene, also known as TMTT or 4,8,12-trimethyltrideca-1,3,7,11-tetraene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene.
Structure
Data?1595518838
Synonyms
ValueSource
(3E,7E)-4,8,12-Trimethyltrideca 1,3,7,11-tetraeneChEBI
TMTTChEBI
4,8,12-Trimethyl-1,3,7,11-tridecatetraeneHMDB
(3E,7E)-4,8,12-Trimethyltrideca-1,3,7,11-tetraeneHMDB
(e,e)-4,8,12-Trimethyl-1,3,7,11-tridecatetraeneHMDB
(e,e)-4,8,12-Trimethyltrideca-1,3,7,11-tetraeneHMDB
4,8,12-Trimethyl-1,3E,7E,11-tridecatetraeneHMDB
4,8,12-Trimethyltrideca-1,3,7,11-tetraeneHMDB
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraeneMeSH
Chemical FormulaC16H26
Average Molecular Weight218.384
Monoisotopic Molecular Weight218.203450837
IUPAC Name(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene
Traditional Name(3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraene
CAS Registry Number62235-06-7
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C
InChI Identifier
InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+
InChI KeyCWLVBFJCJXHUCF-RNPYNJAESA-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
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Alkatetraene
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0034 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0034 g/LALOGPS
logP10(6.07) g/LALOGPS
logP10(5.58) g/LChemAxon
logS10(-4.8) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity77.86 m³·mol⁻¹ChemAxon
Polarizability29.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraeneCC(C)=CCC\C(C)=C\CC\C(C)=C\C=C1806.8Standard polar33892256
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraeneCC(C)=CCC\C(C)=C\CC\C(C)=C\C=C1541.4Standard non polar33892256
(3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraeneCC(C)=CCC\C(C)=C\CC\C(C)=C\C=C1583.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 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 - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 10V, Positive-QTOFsplash10-0159-8920000000-05d4da74e85b7d36450f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 20V, Positive-QTOFsplash10-0a5c-9500000000-ac5a6824cdfda011560d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 40V, Positive-QTOFsplash10-00kf-9100000000-00e0baba1e2172ab25102021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 10V, Negative-QTOFsplash10-014i-0090000000-e1adb0811ecf5eb55efd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 20V, Negative-QTOFsplash10-014i-0290000000-6c6c0b1710fe874168582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (3E,7E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene 40V, Negative-QTOFsplash10-00kb-5910000000-4d5e0da0e233cc855c052021-09-25Wishart 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 IDFDB012994
KNApSAcK IDC00022165
Chemspider ID4947255
KEGG Compound IDC20700
BioCyc IDCPD-8846
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6443227
PDB IDNot Available
ChEBI ID74322
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1121551
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.