Livestock Metabolome Database: Showing metabocard for N-Decane (LMDB00677)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:15 UTC

Update Date

2016-07-20 21:02:37 UTC

Lmdb

LMDB00677

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Decane

Description

N-Decane, also known as dekan or CH3-[CH2]8-CH3, 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, N-decane is considered to be a hydrocarbon. N-Decane is an alkane tasting compound. N-Decane is found, on average, in the highest concentration within common oreganos (Origanum vulgare) and safflowers (Carthamus tinctorius). N-Decane has also been detected, but not quantified in, a few different foods, such as corns (Zea mays), sweet bays (Laurus nobilis), and sweet cherries (Prunus avium). This could make N-decane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Decane.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]8-CH3	ChEBI
Dekan	ChEBI
N-Dekan	ChEBI
Decane	HMDB
N-Decane	ChEBI

Chemical Formula

C₁₀H₂₂

Average Molecular Weight

142.2817

Monoisotopic Molecular Weight

142.172150704

IUPAC Name

decane

Traditional Name

decane

CAS Registry Number

124-18-5

SMILES

CCCCCCCCCC

InChI Identifier

InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

InChI Key

DIOQZVSQGTUSAI-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

alkane (CHEBI:41808 )
Hydrocarbons (LMFA11000568 )
an alkane (CPD-9287 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.87	ALOGPS
logP	4.91	ChemAxon
logS	-5.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	47.81 m³·mol⁻¹	ChemAxon
Polarizability	20.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-9000000000-9df97e31eebb5e71f4de	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-000i-9000000000-9f57f6bcf77f0eac8db3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-eaff23c4d9aac623bf75	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-17ab8ba53e53f7df1609	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-9800000000-315facd0cd21bf8a5979	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-9000000000-9df97e31eebb5e71f4de	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bo-9100000000-2e88ad716e79e280d38d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-1b58045e319c12e35254	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-4900000000-1ffce5ce659fec4bafcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-2922293d4fa6e4081579	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-bdbad94f5bf0013e81c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-b404a7c183315a3cde5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9700000000-410e228da98c1128e07e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-13ee864c22c4eb290bec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-13ee864c22c4eb290bec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-ebadd46bfefd213471f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9100000000-a4039cec7c3a7f05e150	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-2a5c3432c5d2069e1abc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-9379596c5d6a79844be7	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-04ad887815740c3910a5	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Feces
Muscle
Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Feces	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Muscle	Detected but not Quantified	Not Applicable	Not Available	Bovine	23871026	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details