Showing metabocard for Methane (MMDBc0000219)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:40:13 UTC
Update Date2022-08-31 00:14:57 UTC
Metabolite IDMMDBc0000219
Metabolite Identification
Common NameMethane
DescriptionMethane (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). Methane can be found in Desulfovibrio, Methanobacterium, Methanobrevibacter, Methanococcus, Methanocorpusculum, Methanoculleus, Methanoflorens, Methanofollis, Methanogenium, Methanomicrobium, Methanopyrus, Methanoregula, Methanosaeta, Methanosarcina, Methanosphaera, Methanospirillium, Methanothermobacter (Wikipedia ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a9494d1f8>

297
  Mrv1652305271900202D          

  1  0  0  0  0  0            999 V2000
    3.3759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5a9494d1f8>

HMDB0002714
     RDKit          3D
Methane
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0019   -0.0040   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.7900   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -0.4724    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.7808   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    0.4672    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5a9494d1f8>

297
  Mrv1652305271900202D          

  1  0  0  0  0  0            999 V2000
    3.3759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000219

> <DATABASE_NAME>
MIME

> <SMILES>
C

> <INCHI_IDENTIFIER>
InChI=1S/CH4/h1H4

> <INCHI_KEY>
VNWKTOKETHGBQD-UHFFFAOYSA-N

> <FORMULA>
CH4

> <MOLECULAR_WEIGHT>
16.0425

> <EXACT_MASS>
16.031300128

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
2.5910020514760492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methane

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
1.0809229439999999

> <ALOGPS_LOGS>
1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
6.3468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
0.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f5a9494d1f8>

HMDB0002714
     RDKit          3D
Methane
  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0019   -0.0040   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.7900   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -0.4724    0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3967   -0.7808   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426    0.4672    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  1  0
M  END
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PDB for #<Metabolite:0x00007f5a9494d1f8>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 297                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       6.302   0.000   0.000  0.00  0.00           C+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007f5a9494d1f8>

COMPND    HMDB0002714
HETATM    1  C1  UNL     1       0.002  -0.004  -0.003  1.00  0.00           C  
HETATM    2  H1  UNL     1      -0.540   0.790  -0.545  1.00  0.00           H  
HETATM    3  H2  UNL     1      -0.702  -0.472   0.692  1.00  0.00           H  
HETATM    4  H3  UNL     1       0.397  -0.781  -0.669  1.00  0.00           H  
HETATM    5  H4  UNL     1       0.843   0.467   0.524  1.00  0.00           H  
CONECT    1    2    3    4    5
END
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SMILES for #<Metabolite:0x00007f5a9494d1f8>

C
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INCHI for #<Metabolite:0x00007f5a9494d1f8>

InChI=1S/CH4/h1H4
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Synonyms
ValueSource
CH4ChEBI
Marsh gasChEBI
MetanoChEBI
MethanChEBI
Methyl hydrideChEBI
ActicarboneHMDB
AdsorbitHMDB
AnthrasorbHMDB
AquadagHMDB
AroflowHMDB
ArogenHMDB
ArotoneHMDB
ArovelHMDB
ArrowHMDB
AtlanticHMDB
BiogasHMDB
CancarbHMDB
CanesorbHMDB
CanlubHMDB
CarbeneHMDB
CarbodisHMDB
CarbolacHMDB
CarbometHMDB
CarboneHMDB
CarboniumHMDB
CarbonoHMDB
CarbosieveHMDB
CecarbonHMDB
CollocarbHMDB
ConductexHMDB
ContinexHMDB
CroflexHMDB
CrolacHMDB
DarcoHMDB
DegussaHMDB
ElectrographiteHMDB
ElftexHMDB
EssexHMDB
ExcelsiorHMDB
FarbrussHMDB
FectoHMDB
FiltrasorbHMDB
Fire dAMPHMDB
FlamrussHMDB
FurnalHMDB
FurnexHMDB
GastexHMDB
GrafoilHMDB
GrosafeHMDB
HuberHMDB
HumenegroHMDB
HydrodarcoHMDB
KohlenstoffHMDB
KorobonHMDB
KosminkHMDB
KosmobilHMDB
KosmolakHMDB
KosmosHMDB
KosmothermHMDB
KosmovarHMDB
LampblackHMDB
MagecolHMDB
MetanexHMDB
Methane in gaseus STateHMDB
MethyleneHMDB
MethylidyneHMDB
MicronexHMDB
ModulexHMDB
MolaccoHMDB
NeotexHMDB
NucharHMDB
PapyexHMDB
PelletexHMDB
PhilblackHMDB
PlumbagoHMDB
PrintexHMDB
R 50HMDB
RebonexHMDB
SchungiteHMDB
SevacarbHMDB
ShungiteHMDB
SpheronHMDB
StatexHMDB
SuperbaHMDB
ThermatomicHMDB
ThermaxHMDB
ThermblackHMDB
TinoliteHMDB
WatercarbHMDB
Molecular FormulaCH4
Average Mass16.0425
Monoisotopic Mass16.031300128
IUPAC Namemethane
Traditional Namemethane
CAS Registry Number74-82-8
SMILES
C
InChI Identifier
InChI=1S/CH4/h1H4
InChI KeyVNWKTOKETHGBQD-UHFFFAOYSA-N