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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:22:48 UTC
Update Date2022-03-07 02:54:29 UTC
HMDB IDHMDB0035400
Secondary Accession Numbers
  • HMDB35400
Metabolite Identification
Common Name1-Tridecene-3,5,7,9,11-pentayne
Description1-Tridecene-3,5,7,9,11-pentayne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. Thus, 1-tridecene-3,5,7,9,11-pentayne is considered to be a hydrocarbon. 1-Tridecene-3,5,7,9,11-pentayne is found, on average, in the highest concentration within safflowers (Carthamus tinctorius). 1-Tridecene-3,5,7,9,11-pentayne has also been detected, but not quantified in, several different foods, such as herbal tea, herbs and spices, black tea, red tea, and fats and oils. This could make 1-tridecene-3,5,7,9,11-pentayne a potential biomarker for the consumption of these foods. 1-Tridecene-3,5,7,9,11-pentayne is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 1-Tridecene-3,5,7,9,11-pentayne.
Structure
Data?1563862713
Synonyms
ValueSource
1-Tridecen-3,5,7,9,11-pentayneChEBI
1-Tridecene-3,5,7,9,11-pentyneChEBI
Tridec-1-ene-3,5,7,9,11-pentayneKegg
Chemical FormulaC13H6
Average Molecular Weight162.1867
Monoisotopic Molecular Weight162.046950192
IUPAC Nametridec-1-en-3,5,7,9,11-pentayne
Traditional Nametridec-1-en-3,5,7,9,11-pentayne
CAS Registry Number81900-91-6
SMILES
CC#CC#CC#CC#CC#CC=C
InChI Identifier
InChI=1S/C13H6/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1H2,2H3
InChI KeyKKBHBCOJHHCOCL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassEnynes
Direct ParentEnynes
Alternative Parents
Substituents
  • Enyne
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Acyclic olefin
  • Acyclic acetylene
  • Acetylene
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.78 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0094 g/LALOGPS
logP4.54ALOGPS
logP3.86ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.47 m³·mol⁻¹ChemAxon
Polarizability20.33 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]+145.90631661259
DarkChem[M-H]-145.39431661259
DeepCCS[M+H]+122.18830932474
DeepCCS[M-H]-120.05730932474
DeepCCS[M-2H]-155.85330932474
DeepCCS[M+Na]+130.48630932474
AllCCS[M+H]+131.632859911
AllCCS[M+H-H2O]+127.332859911
AllCCS[M+NH4]+135.632859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-121.632859911
AllCCS[M+Na-2H]-122.232859911
AllCCS[M+HCOO]-122.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Tridecene-3,5,7,9,11-pentayneCC#CC#CC#CC#CC#CC=C2430.2Standard polar33892256
1-Tridecene-3,5,7,9,11-pentayneCC#CC#CC#CC#CC#CC=C1761.3Standard non polar33892256
1-Tridecene-3,5,7,9,11-pentayneCC#CC#CC#CC#CC#CC=C1775.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-6900000000-486050adb6f79cbb999c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 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-Tridecene-3,5,7,9,11-pentayne 10V, Positive-QTOFsplash10-03di-0900000000-30928f373c61dfca2bdc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 20V, Positive-QTOFsplash10-03di-2900000000-4b46be65697ce063ca702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 40V, Positive-QTOFsplash10-0fft-9400000000-161178cd004f084d6ffa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 10V, Negative-QTOFsplash10-03di-0900000000-65f2b3cf57ff6e6dbe682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 20V, Negative-QTOFsplash10-03di-0900000000-2e074fa85da1876f8f302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 40V, Negative-QTOFsplash10-03dj-4900000000-95a2ad7d11f4e099742e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 10V, Negative-QTOFsplash10-03di-0900000000-219c9fce0e9a7d0f991d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 20V, Negative-QTOFsplash10-03di-0900000000-c72c7a5990f93dd0a1c12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 40V, Negative-QTOFsplash10-01p9-0900000000-4566cd0e4b686c8d9b0c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 10V, Positive-QTOFsplash10-03di-8900000000-9ef9e8fd2876cce28a292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 20V, Positive-QTOFsplash10-000i-9300000000-80ce4e1db90ad45b40f42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Tridecene-3,5,7,9,11-pentayne 40V, Positive-QTOFsplash10-00di-9600000000-ee61f683721e8c3bc4722021-09-24Wishart 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 IDFDB014075
KNApSAcK IDC00001298
Chemspider ID390227
KEGG Compound IDC08464
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441552
PDB IDNot Available
ChEBI ID9699
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1849621
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .