Human Metabolome Database: Showing metabocard for Tridecane (HMDB0034284)

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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

4.0

Status

Detected but not Quantified

Creation Date

2012-09-11 19:05:22 UTC

Update Date

2019-07-31 22:49:30 UTC

HMDB ID

HMDB0034284

Secondary Accession Numbers

HMDB34284

Metabolite Identification

Common Name

Tridecane

Description

Tridecane is found in allspice. Tridecane is isolated from lime oil Tridecane is an alkane hydrocarbon with the chemical formula CH3(CH2)11CH3. It is a light, combustible colourless liquid that is used in the manufacture of paraffin products, the paper processing industry, in jet fuel research and in the rubber industry; furthermore, tridecane is used as a solvent and distillation chaser. n-tridecane is also one of the major chemicals secreted by some insects as a defense against predators. Tridecane has 802 constitutional isomers

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]11-CH3	ChEBI
N-Tridecane	ChEBI
Tridekan	ChEBI
(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate	HMDB
Alkanes, C12-14	HMDB
Lipid fragment	HMDB
TRD	HMDB

Chemical Formula

C₁₃H₂₈

Average Molecular Weight

184.3614

Monoisotopic Molecular Weight

184.219100896

IUPAC Name

tridecane

Traditional Name

tridecane

CAS Registry Number

629-50-5

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 Key

IIYFAKIEWZDVMP-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.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:35998 )
Hydrocarbons (C13834 )
Hydrocarbons (LMFA11000001 )
an alkane (CPD-7949 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Role

Industrial application:

Laboratory chemical

Environmental role:

Environmental contaminant

Biological role:

Nutrient

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-5.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.7e-06 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	9.6e-05 g/L	ALOGPS
logP	6.85	ALOGPS
logP	6.24	ChemAxon
logS	-6.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	61.62 m³·mol⁻¹	ChemAxon
Polarizability	26.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-9100000000-e02925c17a895ade560b	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0596-9000000000-562483fea4bbcff9f5aa	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-4ac0138633416b7e1a3c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-0ce01dfea4481d77cbe6	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-001i-3900000000-f603ed062b076f6497be	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-9100000000-e02925c17a895ade560b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abm-9400000000-2c3735e07b32c6c6b4ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-8079a05e43e9bd02a1d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-4900000000-05a61cd09db39cf83d9e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-86f0930544216341fffc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-070d391ddaf16d606333	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-071c96e42609ae254661	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00lr-6900000000-3b868142f127b511f3bd	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-9b4e58268ac1e421eaa7	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Breath
Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Adult (>18 years old)	Both	Normal	24086492	details
Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details
Saliva	Detected but not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Saliva	Detected but not Quantified	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified		Children (1-13 years old)	Not Specified	Asthma	19793086	details

Associated Disorders and Diseases

Disease References

Asthma
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