Showing metabocard for Carbon monoxide (MMDBc0000187)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:39:03 UTC
Update Date2022-08-30 23:59:57 UTC
Metabolite IDMMDBc0000187
Metabolite Identification
Common NameCarbon monoxide
DescriptionCarbon monoxide, with the chemical formula CO, is a colorless, odorless, and tasteless gas. It is the product of the incomplete combustion of carbon-containing compounds, notably in internal-combustion engines. It consists of one carbon atom covalently bonded to one oxygen atom. It is a gas at room temperature. Carbon monoxide is a significantly toxic gas and is the most common type of fatal poisoning in many countries. Exposures can lead to significant toxicity of the central nervous system and heart. Carbon monoxide has a higher diffusion coefficient compared to oxygen and the only enzyme in the human body that produces carbon monoxide is heme oxygenase which is located in all cells and breaks down heme. Because it has a higher diffusion coefficient than oxygen the body easily gets rid of any CO made. When CO is not ventilated it binds to hemoglobin, which is the principal oxygen-carrying compound in blood; this produces a compound known as carboxyhemoglobin. The traditional belief is that carbon monoxide toxicity arises from the formation of carboxyhemoglobin, which decreases the oxygen-carrying capacity of the blood and inhibits the transport, delivery, and utilization of oxygen by the body. The affinity between hemoglobin and carbon monoxide is approximately 230 times stronger than the affinity between hemoglobin and oxygen so hemoglobin binds to carbon monoxide in preference to oxygen. Following poisoning, long-term sequelae often occur. Carbon monoxide can also have severe effects on the fetus of a pregnant woman. Despite its serious toxicity, CO is extremely useful and underpins much modern technology, being a precursor to a myriad of useful - even life-saving - products. Carbon monoxide, though thought of as a pollutant today, has always been present in the atmosphere, chiefly as a product of volcanic activity. It occurs dissolved in molten volcanic rock at high pressures in the earth's mantle. Carbon monoxide contents of volcanic gases vary from less than 0.01% to as much as 2% depending on the volcano. It also occurs naturally in bushfires. Because natural sources of carbon monoxide are so variable from year to year, it is extremely difficult to accurately measure natural emissions of the gas. (wikipedia).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a5edf5da8>


  Mrv1652309042000212D          

  2  1  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
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3D MOL for #<Metabolite:0x00007f5a5edf5da8>

HMDB0001361
     RDKit          3D
Carbon monoxide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.5613    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5613    0.0000    0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
  1  2  3  0
M  CHG  2   1  -1   2   1
M  END
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3D SDF for #<Metabolite:0x00007f5a5edf5da8>


  Mrv1652309042000212D          

  2  1  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_ID>
MMDBc0000187

> <DATABASE_NAME>
MIME

> <SMILES>
[C-]#[O+]

> <INCHI_IDENTIFIER>
InChI=1S/CO/c1-2

> <INCHI_KEY>
UGFAIRIUMAVXCW-UHFFFAOYSA-N

> <FORMULA>
CO

> <MOLECULAR_WEIGHT>
28.01

> <EXACT_MASS>
27.99491462

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
1.944703610827415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-0.06

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
26.2298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f5a5edf5da8>

HMDB0001361
     RDKit          3D
Carbon monoxide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.5613    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5613    0.0000    0.0000 O   0  0  0  0  0  3  0  0  0  0  0  0
  1  2  3  0
M  CHG  2   1  -1   2   1
M  END
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PDB for #<Metabolite:0x00007f5a5edf5da8>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0       0.770   0.000   0.000  0.00  0.00           O+1
HETATM    2  C   UNK     0      -0.770   0.000   0.000  0.00  0.00           C-1
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x00007f5a5edf5da8>

COMPND    HMDB0001361
HETATM    1  C1  UNL     1       0.561   0.000   0.000  1.00  0.00           C1-
HETATM    2  O1  UNL     1      -0.561   0.000   0.000  1.00  0.00           O1+
CONECT    1    2    2    2
END
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SMILES for #<Metabolite:0x00007f5a5edf5da8>

[C-]#[O+]
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INCHI for #<Metabolite:0x00007f5a5edf5da8>

InChI=1S/CO/c1-2
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Synonyms
ValueSource
[CO]ChEBI
C#OChEBI
COChEBI
Monoxide, carbonHMDB
Molecular FormulaCO
Average Mass28.01
Monoisotopic Mass27.99491462
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number630-08-0
SMILES
[C-]#[O+]
InChI Identifier
InChI=1S/CO/c1-2
InChI KeyUGFAIRIUMAVXCW-UHFFFAOYSA-N