Showing metabocard for Carbon dioxide (MMDBc0000209)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:39:51 UTC
Update Date2024-10-06 23:46:37 UTC
Metabolite IDMMDBc0000209
Metabolite Identification
Common NameCarbon dioxide
DescriptionCarbon dioxide is a colorless, odorless gas that can be formed by the body and is necessary for the respiration cycle of plants and animals. Carbon dioxide is produced during respiration by all animals, fungi and microorganisms that depend on living and decaying plants for food, either directly or indirectly. It is, therefore, a major component of the carbon cycle. Additionally, carbon dioxide is used by plants during photosynthesis to make sugars which may either be consumed again in respiration or used as the raw material to produce polysaccharides such as starch and cellulose, proteins and the wide variety of other organic compounds required for plant growth and development. When inhaled at concentrations much higher than usual atmospheric levels, it can produce a sour taste in the mouth and a stinging sensation in the nose and throat. These effects result from the gas dissolving in the mucous membranes and saliva, forming a weak solution of carbonic acid. Carbon dioxide is used by the food industry, the oil industry, and the chemical industry. Carbon dioxide is used to produce carbonated soft drinks and soda water. Traditionally, the carbonation in beer and sparkling wine comes about through natural fermentation, but some manufacturers carbonate these drinks artificially.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055b2ebed4240>

  Mrv1652309042000252D          

  3  2  0  0  0  0            999 V2000
   17.9274  -10.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1024  -10.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524  -10.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x000055b2ebed4240>

HMDB0001967
     RDKit          3D
Carbon dioxide
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2355   -0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -0.0423   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
Download

3D SDF for #<Metabolite:0x000055b2ebed4240>

  Mrv1652309042000252D          

  3  2  0  0  0  0            999 V2000
   17.9274  -10.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1024  -10.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524  -10.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000209

> <DATABASE_NAME>
MIME

> <SMILES>
O=C=O

> <INCHI_IDENTIFIER>
InChI=1S/CO2/c2-1-3

> <INCHI_KEY>
CURLTUGMZLYLDI-UHFFFAOYSA-N

> <FORMULA>
CO2

> <MOLECULAR_WEIGHT>
44.0095

> <EXACT_MASS>
43.989829244

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.5739427975841807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanedione

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.27895710933333334

> <ALOGPS_LOGS>
0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
6.3844

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbon dioxide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x000055b2ebed4240>

HMDB0001967
     RDKit          3D
Carbon dioxide
  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2355   -0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049    0.0842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -0.0423   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
M  END
Download

PDB for #<Metabolite:0x000055b2ebed4240>

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  C   UNK     0      33.464 -20.188   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      31.924 -20.188   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.004 -20.188   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
Download

3D PDB for #<Metabolite:0x000055b2ebed4240>

COMPND    HMDB0001967
HETATM    1  O1  UNL     1       1.236  -0.042   0.000  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.005   0.084  -0.000  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.231  -0.042  -0.000  1.00  0.00           O  
CONECT    1    2    2
CONECT    2    3    3
END
Download

SMILES for #<Metabolite:0x000055b2ebed4240>

O=C=O
Download

INCHI for #<Metabolite:0x000055b2ebed4240>

InChI=1S/CO2/c2-1-3
Download
Synonyms
ValueSource
[CO2]ChEBI
Carbonic anhydrideChEBI
CO2ChEBI
e 290ChEBI
e-290ChEBI
e290ChEBI
R-744ChEBI
Carbon oxideHMDB
Carbon-12 dioxideHMDB
Carbonic acid anhydrideHMDB
Carbonic acid gasHMDB
Anhydride, carbonicHMDB
Dioxide, carbonHMDB
Molecular FormulaCO2
Average Mass44.0095
Monoisotopic Mass43.989829244
IUPAC Namemethanedione
Traditional Namecarbon dioxide
CAS Registry Number124-38-9
SMILES
O=C=O
InChI Identifier
InChI=1S/CO2/c2-1-3
InChI KeyCURLTUGMZLYLDI-UHFFFAOYSA-N