Showing metabocard for Chloride ion (MMDBc0000108)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:36:10 UTC
Update Date2024-09-29 15:27:20 UTC
Metabolite IDMMDBc0000108
Metabolite Identification
Common NameChloride ion
DescriptionUnder standard conditions, chlorine exists as a diatomic molecule. Chlorine is a highly toxic, pale yellow-green gas that has a specific strong smell. In nature, chlorine is most abundant as a chloride ion. Physiologically, it exists as an ion in the body. The chloride ion is an essential anion that the body needs for many critical functions. It also helps keep the body's acid-base balance. The amount of chloride in the blood is carefully controlled by the kidneys. Chloride ions have important physiological roles. For instance, in the central nervous system, the inhibitory action of glycine and some of the action of GABA relies on the entry of Cl- into specific neurons. Also, the chloride-bicarbonate exchanger biological transport protein relies on the chloride ion to increase the blood's capacity of carbon dioxide, in the form of the bicarbonate ion. Chloride-transporting proteins (CLC) play fundamental roles in many tissues in the plasma membrane as well as in intracellular membranes. CLC proteins form a gene family that comprises nine members in mammals, at least four of which are involved in human genetic diseases. GABA(A) receptors are pentameric complexes that function as ligand-gated chloride ion channels. WNK kinases are a family of serine-threonine kinases that have been shown to play an essential role in the regulation of electrolyte homeostasis, and they are found in diverse epithelia throughout the body that are involved in chloride ion flux. Cystic fibrosis (CF) is caused by alterations in the CF transmembrane conductance regulator (CFTCR) gene that result in deranged sodium and chloride ion transport channels. (PMID: 17539703 , 17729441 , 17562499 , 15300163 ) (For a complete review see Evans, Richard B. Chlorine: state of the art. Lung (2005), 183(3), 151-167. PMID: 16078037 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb14df7270>


  Mrv0541 02231218332D          

  1  0  0  0  0  0            999 V2000
    9.2625  -14.1708    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb14df7270>

HMDB0000492
     RDKit          3D
Chloride ion
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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3D SDF for #<Metabolite:0x00007fdb14df7270>


  Mrv0541 02231218332D          

  1  0  0  0  0  0            999 V2000
    9.2625  -14.1708    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
MMDBc0000108

> <DATABASE_NAME>
MIME

> <SMILES>
[Cl-]

> <INCHI_IDENTIFIER>
InChI=1S/ClH/h1H/p-1

> <INCHI_KEY>
VEXZGXHMUGYJMC-UHFFFAOYSA-M

> <FORMULA>
Cl

> <MOLECULAR_WEIGHT>
35.453

> <EXACT_MASS>
34.968852707

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.3881688999999993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chloride

> <JCHEM_LOGP>
0.6123387216666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.000000000000001

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
5.6156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb14df7270>

HMDB0000492
     RDKit          3D
Chloride ion
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1  -1
M  END
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PDB for #<Metabolite:0x00007fdb14df7270>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0      17.290 -26.452   0.000  0.00  0.00          Cl-1
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007fdb14df7270>

COMPND    HMDB0000492
HETATM    1 CL1  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
END
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SMILES for #<Metabolite:0x00007fdb14df7270>

[Cl-]
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INCHI for #<Metabolite:0x00007fdb14df7270>

InChI=1S/ClH/h1H/p-1
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Synonyms
ValueSource
Chloride(1-)ChEBI
Chlorine anionChEBI
CL(-)ChEBI
ChlorideKegg
BertholiteHMDB
ChloorHMDB
ChlorHMDB
ChloreHMDB
ChlorineHMDB
Chlorine gasHMDB
ClHMDB
Cl2HMDB
Diatomic chlorineHMDB
DichlorineHMDB
Molecular chlorineHMDB
Chloride ion levelHMDB
Ion level, chlorideHMDB
ChloridesHMDB
Level, chloride ionHMDB
MSR-1 Protein, nicotiana plumbaginifoliaHMDB
PLS216 Protein, nicotiana plumbaginifoliaHMDB
Molecular FormulaCl
Average Mass35.453
Monoisotopic Mass34.968852707
IUPAC Namechloride
Traditional Namechloride
CAS Registry Number16887-00-6
SMILES
[Cl-]
InChI Identifier
InChI=1S/ClH/h1H/p-1
InChI KeyVEXZGXHMUGYJMC-UHFFFAOYSA-M