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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:54 UTC
Update Date2023-02-21 17:19:46 UTC
HMDB IDHMDB0030931
Secondary Accession Numbers
  • HMDB30931
Metabolite Identification
Common Name(E)-2-Tridecene-4,6,8-triyn-1-ol
Description(E)-2-Tridecene-4,6,8-triyn-1-ol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a significant number of articles have been published on (E)-2-Tridecene-4,6,8-triyn-1-ol.
Structure
Data?1676999986
SynonymsNot Available
Chemical FormulaC13H14O
Average Molecular Weight186.2497
Monoisotopic Molecular Weight186.10446507
IUPAC Name(2E)-tridec-2-en-4,6,8-triyn-1-ol
Traditional Name(2E)-tridec-2-en-4,6,8-triyn-1-ol
CAS Registry NumberNot Available
SMILES
CCCCC#CC#CC#C\C=C\CO
InChI Identifier
InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12,14H,2-4,13H2,1H3/b12-11+
InChI KeyFMSLWOPQZBZTPK-VAWYXSNFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point50 - 52 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.97ALOGPS
logP3.35ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.59 m³·mol⁻¹ChemAxon
Polarizability23.72 ųChemAxon
Number of Rings0ChemAxon
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]+151.5531661259
DarkChem[M-H]-151.30131661259
DeepCCS[M+H]+139.13230932474
DeepCCS[M-H]-135.35930932474
DeepCCS[M-2H]-172.99330932474
DeepCCS[M+Na]+148.39930932474
AllCCS[M+H]+143.532859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+147.232859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-146.532859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-148.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-2-Tridecene-4,6,8-triyn-1-olCCCCC#CC#CC#C\C=C\CO2674.9Standard polar33892256
(E)-2-Tridecene-4,6,8-triyn-1-olCCCCC#CC#CC#C\C=C\CO1793.3Standard non polar33892256
(E)-2-Tridecene-4,6,8-triyn-1-olCCCCC#CC#CC#C\C=C\CO1882.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(E)-2-Tridecene-4,6,8-triyn-1-ol,1TMS,isomer #1CCCCC#CC#CC#C/C=C/CO[Si](C)(C)C1946.5Semi standard non polar33892256
(E)-2-Tridecene-4,6,8-triyn-1-ol,1TBDMS,isomer #1CCCCC#CC#CC#C/C=C/CO[Si](C)(C)C(C)(C)C2152.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-5900000000-6739275dd5e7ebd21e9c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00vu-9220000000-2c3bf43b27010c49e1f92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 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)-2-Tridecene-4,6,8-triyn-1-ol 10V, Positive-QTOFsplash10-014r-0900000000-d930f30f712102b037e92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 20V, Positive-QTOFsplash10-014i-5900000000-72ae58e29ca39a2ef7ab2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 40V, Positive-QTOFsplash10-0ufu-9100000000-3ee162dc086f3136defe2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 10V, Negative-QTOFsplash10-000i-0900000000-ab336b673bc2aa657b9d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 20V, Negative-QTOFsplash10-000i-1900000000-27f2048827ccf475e4ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 40V, Negative-QTOFsplash10-0006-9600000000-6f5f528690524a1e19282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 10V, Positive-QTOFsplash10-014r-6900000000-119e2aba3f2b9b70b3c22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 20V, Positive-QTOFsplash10-0gy9-9400000000-b2970b07ef1da49fd2c42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 40V, Positive-QTOFsplash10-00bj-9300000000-ad5cf8f737eb27d956e62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 10V, Negative-QTOFsplash10-000i-0900000000-4459d3855f02b845371b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 20V, Negative-QTOFsplash10-000i-1900000000-039553f15b5e5e3cf0932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Tridecene-4,6,8-triyn-1-ol 40V, Negative-QTOFsplash10-03dr-9700000000-6d2c97223dd419dd02052021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX 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 IDFDB002900
KNApSAcK IDNot Available
Chemspider ID30776864
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101412523
PDB IDNot Available
ChEBI ID173890
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.