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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:20:34 UTC
Update Date2022-03-07 02:54:07 UTC
HMDB IDHMDB0034495
Secondary Accession Numbers
  • HMDB34495
Metabolite Identification
Common Name6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one
Description6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a significant number of articles have been published on 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one.
Structure
Data?1563862570
SynonymsNot Available
Chemical FormulaC18H30O
Average Molecular Weight262.4302
Monoisotopic Molecular Weight262.229665582
IUPAC Name(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
Traditional Name(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CAS Registry Number762-29-8
SMILES
CC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O
InChI Identifier
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13+
InChI KeyLTUMRKDLVGQMJU-HSVQFRAPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentAcyclic diterpenoids
Alternative Parents
Substituents
  • Acyclic diterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point147.00 to 148.00 °C. @ 0.50 mm HgThe Good Scents Company Information System
Water Solubility0.042 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.721 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0092 g/LALOGPS
logP6.2ALOGPS
logP5.34ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity87.63 m³·mol⁻¹ChemAxon
Polarizability33.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+167.22731661259
DarkChem[M-H]-164.14931661259
DeepCCS[M+H]+169.17930932474
DeepCCS[M-H]-166.82130932474
DeepCCS[M-2H]-200.02830932474
DeepCCS[M+Na]+175.27230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-oneCC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O2326.4Standard polar33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-oneCC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O1906.8Standard non polar33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-oneCC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O1909.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TMS,isomer #1CC(C)=CCC/C(C)=C\CC/C(C)=C/CC=C(C)O[Si](C)(C)C2062.7Semi standard non polar33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TMS,isomer #1CC(C)=CCC/C(C)=C\CC/C(C)=C/CC=C(C)O[Si](C)(C)C2033.8Standard non polar33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TMS,isomer #2C=C(CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C1999.1Semi standard non polar33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TMS,isomer #2C=C(CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C2008.3Standard non polar33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TBDMS,isomer #1CC(C)=CCC/C(C)=C\CC/C(C)=C/CC=C(C)O[Si](C)(C)C(C)(C)C2305.2Semi standard non polar33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TBDMS,isomer #1CC(C)=CCC/C(C)=C\CC/C(C)=C/CC=C(C)O[Si](C)(C)C(C)(C)C2225.5Standard non polar33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TBDMS,isomer #2C=C(CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C2237.2Semi standard non polar33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TBDMS,isomer #2C=C(CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C2183.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9640000000-da1a23f2737237a814be2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 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 - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 10V, Positive-QTOFsplash10-03dj-0290000000-d4ed2ea8748aaac337cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 20V, Positive-QTOFsplash10-082a-4930000000-4d50734fbb406dd39af82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 40V, Positive-QTOFsplash10-0gi0-9500000000-ec992c7cdf9355ff06a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 10V, Negative-QTOFsplash10-03di-0090000000-16090cbc597860afba232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 20V, Negative-QTOFsplash10-03di-2090000000-ee5a60fe3745245a2be22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 40V, Negative-QTOFsplash10-0a4i-9440000000-2d2bdf65a1f15c8509822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 10V, Positive-QTOFsplash10-06yk-3960000000-d7fcf8d6a35d8b230a902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 20V, Positive-QTOFsplash10-0a4i-6900000000-c88ac1a5fbcd230703512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 40V, Positive-QTOFsplash10-0apl-9400000000-ff7192e92a69e715a45e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 10V, Negative-QTOFsplash10-03di-0090000000-6f04bbd9628b85800fcd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 20V, Negative-QTOFsplash10-08fr-3190000000-bfc6ca678a132ce6d3a72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 40V, Negative-QTOFsplash10-0a4j-6920000000-9bfc3d365cf87b59d00e2021-09-23Wishart 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 IDFDB012988
KNApSAcK IDC00022163
Chemspider ID1361471
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1711944
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036181
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.