Livestock Metabolome Database: Showing metabocard for Pentadecane (LMDB00704)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:51 UTC

Update Date

2016-07-20 21:02:50 UTC

Lmdb

LMDB00704

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pentadecane

Description

Pentadecane, also known as CH3-[CH2]13-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, pentadecane is considered to be a hydrocarbon lipid molecule. A straight-chain alkane with 15 carbon atoms. Pentadecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pentadecane is an alkane and waxy tasting compound. Outside of the human body, Pentadecane has been detected, but not quantified in, several different foods, such as pepper (c. annuum), papaya, pepper (c. frutescens), green bell peppers, and lemons. This could make pentadecane a potential biomarker for the consumption of these foods. Pentadecane is a potentially toxic compound. Pentadecane, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]13-CH3	ChEBI
N-Pentadecane	ChEBI
Pentadekan	ChEBI

Chemical Formula

C₁₅H₃₂

Average Molecular Weight

212.4146

Monoisotopic Molecular Weight

212.250401024

IUPAC Name

pentadecane

Traditional Name

pentadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3

InChI Key

YCOZIPAWZNQLMR-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:28897 )
Hydrocarbons (C08388 )
Hydrocarbons (LMFA11000006 )
an alkane (CPD-7946 )

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	8.17	ALOGPS
logP	7.13	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	70.82 m³·mol⁻¹	ChemAxon
Polarizability	31.21 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)	splash10-00dr-9100000000-452a2a67d79fe39993f4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-32f5cf10a7d32e3cb81f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00dr-9310000000-1f5cf48a39fb43b9e383	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-d5a220c9089d2bec52c2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-02e5634c0c5383d948e0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-9000000000-f9490927a6ba7e26d9de	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-03di-7390000000-f509a4515ba26bf8afce	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00dr-9100000000-452a2a67d79fe39993f4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9700000000-e3df9cb24977e297d781	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	splash10-03di-0090000000-adff04b56f884fdb9599	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6590000000-4be3c5d5250705d0dae5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-7f373aa3427210cef22c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-19c1bce08715cbc15510	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-dad82816aaf0289d21a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dj-6920000000-846615eefa013fbb3a17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-8490000000-dce3c98653bd39c5e5f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-9000000000-5a1018761eb140e8c4fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-91e1f893d952c6592755	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-3e54a297cd20416e2d03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-3e54a297cd20416e2d03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3690000000-a413dc902fa03b396eb1	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-a10927ade9b16f4b45f7	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
Plasma

Concentrations

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