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Showing metabocard for Carbon dioxide (HMDB0001967)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:29 UTC
Update Date2023-02-21 17:15:59 UTC
HMDB IDHMDB0001967
Secondary Accession Numbers
  • HMDB01967
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
Data?1676999759
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001967 (Carbon dioxide)


  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
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3D MOL for HMDB0001967 (Carbon dioxide)

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
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3D SDF for HMDB0001967 (Carbon dioxide)


  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>
HMDB0001967

> <DATABASE_NAME>
hmdb

> <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

$$$$
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3D-SDF for HMDB0001967 (Carbon dioxide)

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
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PDB for HMDB0001967 (Carbon dioxide)

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
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3D PDB for HMDB0001967 (Carbon dioxide)

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
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SMILES for HMDB0001967 (Carbon dioxide)

O=C=O
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INCHI for HMDB0001967 (Carbon dioxide)

InChI=1S/CO2/c2-1-3
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View in JSmolView Stereo Labels
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
Chemical FormulaCO2
Average Molecular Weight44.0095
Monoisotopic Molecular Weight43.989829244
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
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process