Showing Compound Methane (FDB023051)

Record Information

Version

1.0

Creation date

2011-09-21 00:23:51 UTC

Update date

2015-07-21 06:57:29 UTC

Primary ID

FDB023051

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methane

Description

Methane (CH4), is a gas produced by a group of colonic anaerobes, absorbed from the colon and excreted in expired air. As a result, breath CH4 excretion can be used as an indicator of the in situ activity of the methanogenic flora. All CH4 produced in human beings is a metabolic product of intestinal bacteria, and about 50% of CH4 produced in the gut is absorbed and excreted in expired air. Because there appears to be no catabolism of this gas by other colonic organisms or host cells, breath CH4 measurements provide a rapid, simple means of semi quantitatively assessing the ongoing in situ metabolism of the methanogenic flora. It could seem likely that the intracolonic activity of a variety of bacteria similarly might be assessed quantitatively via analysis of expired air. However, the application of this methodology has been confounded by the rapid catabolism of many volatile bacterial products by other bacteria or human tissue. A striking aspect of the studies of breath CH4 measurements is the enormous individual variations in the excretion of this gas. Virtually all children under 5 years of age and 66% of the adult population do not exhale appreciable quantities of CH4. The remaining 34% of the adult population has appreciable breath methane concentrations of up to 80 ppm (mean, 15.2 ppm; median, 11.8 ppm). On this basis the population can be divided into CH4 producers or nonproducers, although a more accurate term would be to define subjects as being low or high CH4 producers. The primary methanogen present in the human colon, Methanobrevibacter smithii, produces methane via a reaction that relies entirely on H2 produced by other organisms to reduce CO2 to CH4. Thus, breath CH4 concentrations might be expected to mirror breath H2 concentrations; however, the high levels of CH4 observed in the fasting state may result from H2 derived from endogenous rather than dietary substrates. A diverse assortment of conditions has been associated with a high prevalence of methane producers including diverticulosis, cystic fibrosis, high fasting serum cholesterol levels, encopresis in children, and aorto-iliac vascular disease, whereas obesity (measured as skin-fold thickness) was related inversely to methane production. The challenge that remains is to determine to what extent methanogens actively influence body physiology vs. simply serve as passive indicators of colonic function. (PMID: 16469670, Clinical Gastroenterology and Hepatology Volume 4, Issue 2, February 2006, Pages 123-129) [HMDB]

CAS Number

74-82-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 10 of 96 entries

Predicted Properties

Property	Value	Source
Water Solubility	0 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	1.08	ChemAxon
logS	1.08	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	6.35 m³·mol⁻¹	ChemAxon
Polarizability	2.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

CH4

IUPAC name

methane

InChI Identifier

InChI=1S/CH4/h1H4

InChI Key

VNWKTOKETHGBQD-UHFFFAOYSA-N

Isomeric SMILES

Average Molecular Weight

16.0425

Monoisotopic Molecular Weight

16.031300128

Classification

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

one-carbon compound (CHEBI:16183 )
mononuclear parent hydride (CHEBI:16183 )
alkane (CHEBI:16183 )
a simple group (METHYL-GROUP )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-014i-9000000000-349ab823203cc040e2ee	2014-09-20	View Spectrum
GC-MS	Activated carbon, non-derivatized, GC-MS Spectrum	splash10-014i-9000000000-42e2bf163f3e1178d2b7	Spectrum
GC-MS	Activated carbon, non-derivatized, GC-MS Spectrum	splash10-014i-9000000000-42e2bf163f3e1178d2b7	Spectrum
Predicted GC-MS	Activated carbon, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-014i-9000000000-c8167f7817582bf388a4	Spectrum
Predicted GC-MS	Activated carbon, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Activated carbon, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-9d8342b86bcfe423c16e	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-9d8342b86bcfe423c16e	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-9d8342b86bcfe423c16e	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-c888af3d1348fef91ee6	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-c888af3d1348fef91ee6	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-c888af3d1348fef91ee6	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-996987cf9a722fe9a805	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-996987cf9a722fe9a805	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-996987cf9a722fe9a805	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-cc06d3599ff6d095d471	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-cc06d3599ff6d095d471	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-cc06d3599ff6d095d471	2021-09-22	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CCl₄, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum