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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:05:22 UTC
Update Date2022-03-07 02:54:03 UTC
HMDB IDHMDB0034284
Secondary Accession Numbers
  • HMDB34284
Metabolite Identification
Common NameTridecane
DescriptionTridecane, also known as CH3-[CH2]11-CH3 or tridekan, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, tridecane is considered to be a hydrocarbon. Tridecane is an alkane tasting compound. Tridecane is found, on average, in the highest concentration within a few different foods, such as black walnuts (Juglans nigra), limes (Citrus aurantiifolia), and safflowers (Carthamus tinctorius). Tridecane has also been detected, but not quantified in, several different foods, such as sweet bays (Laurus nobilis), citrus, cauliflowers (Brassica oleracea var. botrytis), allspices (Pimenta dioica), and cardamoms (Elettaria cardamomum). This could make tridecane a potential biomarker for the consumption of these foods. Tridecane 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 significant number of articles have been published on Tridecane.
Structure
Data?1563862539
Synonyms
ValueSource
CH3-[CH2]11-CH3ChEBI
N-TridecaneChEBI
TridekanChEBI
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylateHMDB
Alkanes, C12-14HMDB
Lipid fragmentHMDB
TRDHMDB
Chemical FormulaC13H28
Average Molecular Weight184.3614
Monoisotopic Molecular Weight184.219100896
IUPAC Nametridecane
Traditional Nametridecane
CAS Registry Number629-50-5
SMILES
CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
InChI KeyIIYFAKIEWZDVMP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Adverse health effect

Disposition

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-5.5 °CNot Available
Boiling Point235.00 to 236.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.7e-06 mg/mL at 25 °CNot Available
LogP7.331 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility9.6e-05 g/LALOGPS
logP6.85ALOGPS
logP6.24ChemAxon
logS-6.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity61.62 m³·mol⁻¹ChemAxon
Polarizability26.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.94331661259
DarkChem[M-H]-146.07431661259
DeepCCS[M+H]+153.84630932474
DeepCCS[M-H]-150.6130932474
DeepCCS[M-2H]-187.69230932474
DeepCCS[M+Na]+163.21430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TridecaneCCCCCCCCCCCCC1306.6Standard polar33892256
TridecaneCCCCCCCCCCCCC1301.1Standard non polar33892256
TridecaneCCCCCCCCCCCCC1297.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Tridecane GC-MS (Non-derivatized)splash10-00di-9100000000-e02925c17a895ade560b2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecane EI-B (Non-derivatized)splash10-0596-9000000000-562483fea4bbcff9f5aa2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecane EI-B (Non-derivatized)splash10-052f-9000000000-4ac0138633416b7e1a3c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecane EI-B (Non-derivatized)splash10-052f-9000000000-0ce01dfea4481d77cbe62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecane CI-B (Non-derivatized)splash10-001i-3900000000-f603ed062b076f6497be2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tridecane GC-MS (Non-derivatized)splash10-00di-9100000000-e02925c17a895ade560b2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0abm-9400000000-2c3735e07b32c6c6b4ca2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tridecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-9b4e58268ac1e421eaa72015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 10V, Positive-QTOFsplash10-000i-0900000000-8079a05e43e9bd02a1d92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 20V, Positive-QTOFsplash10-000i-4900000000-05a61cd09db39cf83d9e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 40V, Positive-QTOFsplash10-052f-9100000000-86f0930544216341fffc2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 10V, Negative-QTOFsplash10-001i-0900000000-070d391ddaf16d6063332015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 20V, Negative-QTOFsplash10-001i-0900000000-071c96e42609ae2546612015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 40V, Negative-QTOFsplash10-00lr-6900000000-3b868142f127b511f3bd2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 10V, Positive-QTOFsplash10-0k9i-9600000000-c61715af80b820df71642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 20V, Positive-QTOFsplash10-0a4i-9000000000-f16a65faf0726abeea342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 40V, Positive-QTOFsplash10-0006-9000000000-bcde98356b997aa826152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 10V, Negative-QTOFsplash10-001i-0900000000-db390682349bf97573f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 20V, Negative-QTOFsplash10-001i-0900000000-db390682349bf97573f32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tridecane 40V, Negative-QTOFsplash10-001i-3900000000-1d9ddcb43b2003c4ab9d2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Not SpecifiedAsthma details
Associated Disorders and Diseases
Disease References
Asthma
  1. Dallinga JW, Robroeks CM, van Berkel JJ, Moonen EJ, Godschalk RW, Jobsis Q, Dompeling E, Wouters EF, van Schooten FJ: Volatile organic compounds in exhaled breath as a diagnostic tool for asthma in children. Clin Exp Allergy. 2010 Jan;40(1):68-76. doi: 10.1111/j.1365-2222.2009.03343.x. Epub 2009 Sep 28. [PubMed:19793086 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012622
KNApSAcK IDC00048561
Chemspider ID11882
KEGG Compound IDC13834
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTridecane
METLIN IDNot Available
PubChem Compound12388
PDB IDTRD
ChEBI ID35998
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1292341
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .