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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:48:54 UTC
Update Date2022-03-07 02:54:38 UTC
HMDB IDHMDB0035792
Secondary Accession Numbers
  • HMDB35792
Metabolite Identification
Common Name(E)-4,8-Dimethyl-1,3,7-nonatriene
Description(E)-4,8-Dimethyl-1,3,7-nonatriene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, (e)-4,8-dimethyl-1,3,7-nonatriene is considered to be a hydrocarbon. Based on a literature review a small amount of articles have been published on (E)-4,8-Dimethyl-1,3,7-nonatriene.
Structure
Data?1588784173
Synonyms
ValueSource
(3E)-4,8-Dimethylnona-1,3,7-trieneChEBI
(3E)-4,8-Dimethyl-1,3,7-nonatrieneHMDB
(e)-4,8-Dimethylnona-1, 3, 7-trieneHMDB
4,8-Dimethyl-1,3(e),7-nonatrieneHMDB
3E-DMNTMeSH, HMDB
4,8-Dimethyl-1,3,7-nonatrieneMeSH, HMDB
Chemical FormulaC11H18
Average Molecular Weight150.2606
Monoisotopic Molecular Weight150.140850576
IUPAC Name(3E)-4,8-dimethylnona-1,3,7-triene
Traditional Name(3E)-4,8-dimethylnona-1,3,7-triene
CAS Registry Number19945-61-0
SMILES
CC(C)=CCC\C(C)=C\C=C
InChI Identifier
InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+
InChI KeyLUKZREJJLWEWQM-YRNVUSSQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.67 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.069 g/LALOGPS
logP4.65ALOGPS
logP3.92ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.05 m³·mol⁻¹ChemAxon
Polarizability19.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.08431661259
DarkChem[M-H]-134.39731661259
DeepCCS[M+H]+138.52730932474
DeepCCS[M-H]-134.92530932474
DeepCCS[M-2H]-172.30330932474
DeepCCS[M+Na]+147.84130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-4,8-Dimethyl-1,3,7-nonatrieneCC(C)=CCC\C(C)=C\C=C1313.4Standard polar33892256
(E)-4,8-Dimethyl-1,3,7-nonatrieneCC(C)=CCC\C(C)=C\C=C1090.2Standard non polar33892256
(E)-4,8-Dimethyl-1,3,7-nonatrieneCC(C)=CCC\C(C)=C\C=C1117.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9200000000-e416414d9be2f3adda392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 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 - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Positive-QTOFsplash10-0udi-1900000000-33cc795ed1613576aebe2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Positive-QTOFsplash10-1000-9800000000-3a1b3192b164c904567f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Positive-QTOFsplash10-014i-9000000000-091b7506f2aa975638572016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Negative-QTOFsplash10-0002-0900000000-a936ecc0d1be10048edb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Negative-QTOFsplash10-0002-0900000000-74b48f0ac52505674fca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Negative-QTOFsplash10-05o0-9800000000-f163ea5be1398af22c442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Negative-QTOFsplash10-0002-0900000000-6a71459d3b4a02d7d2422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Negative-QTOFsplash10-0a4j-0900000000-55342dcd60eea7c1c0432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Negative-QTOFsplash10-014i-9400000000-0adddb098526474ebb962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 10V, Positive-QTOFsplash10-066r-9100000000-21bc151a1aa29d67ee812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 20V, Positive-QTOFsplash10-014l-9000000000-6cee793406255179fd3b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,8-Dimethyl-1,3,7-nonatriene 40V, Positive-QTOFsplash10-014l-9000000000-7d936482d7d12f0e310d2021-09-22Wishart 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 IDFDB014542
KNApSAcK IDC00011383
Chemspider ID4932528
KEGG Compound IDNot Available
BioCyc IDCPD-8844
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6427110
PDB IDNot Available
ChEBI ID60158
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1603541
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.