Showing metabocard for Hydrochloric acid (MMDBc0049916)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:46:13 UTC
Update Date2025-01-15 19:40:19 UTC
Metabolite IDMMDBc0049916
Metabolite Identification
Common NameHydrochloric acid
DescriptionHydrochloric acid constitutes the majority of gastric acid, the human digestive fluid. In a complex process and at a large energetic burden, it is secreted by parietal cells (also known as oxyntic cells). These cells contain an extensive secretory network (called canaliculi) from which the HCl is secreted into the lumen of the stomach. They are part of the epithelial fundic glands (also known as oxyntic glands) in the stomach. The chemical compound hydrochloric acid is the aqueous (water-based) solution of hydrogen chloride gas (HCl). It is a strong acid, the major component of gastric acid and of wide industrial use. Hydrochloric acid must be handled with appropriate safety precautions because it is a highly corrosive liquid. Hydrochloric acid, or muriatic acid by its historical but still occasionally used name, has been an important and frequently used chemical from early history and was discovered by the alchemist Jabir ibn Hayyan around the year 800. Hydrogen chloride, also known under the name HCl, is a highly corrosive and toxic colorless gas that forms white fumes on contact with humidity. These fumes consist of hydrochloric acid which forms when hydrogen chloride dissolves in water. The hydrogen chloride molecule HCl is a simple diatomic molecule consisting of a hydrogen atom H and a chlorine atom Cl connected with a covalent single bond. Since the chlorine atom is much more electronegative than the hydrogen atom, the covalent bond between the atoms is quite polar. Hydrogen chloride forms corrosive hydrochloric acid on contact with body tissue. Inhalation of the fumes can cause coughing, choking, inflammation of the nose, throat, and upper respiratory tract, and in severe cases, pulmonary edema, circulatory system failure, and death. Skin contact can cause redness, pain, and severe skin burns. Hydrogen chloride may cause severe burns to the eye and permanent eye damage.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f3e1d464710>

313
  Mrv0541 02231219282D          

  1  0  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f3e1d464710>

HMDB0002306
     RDKit          3D
Hydrochloric acid
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6908    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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3D SDF for #<Metabolite:0x00007f3e1d464710>

313
  Mrv0541 02231219282D          

  1  0  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049916

> <DATABASE_NAME>
MIME

> <SMILES>
Cl

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

> <INCHI_KEY>
VEXZGXHMUGYJMC-UHFFFAOYSA-N

> <FORMULA>
ClH

> <MOLECULAR_WEIGHT>
36.461

> <EXACT_MASS>
35.976677739

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.652584946676328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen 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>
6.4155999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f3e1d464710>

HMDB0002306
     RDKit          3D
Hydrochloric acid
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.6908    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END
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PDB for #<Metabolite:0x00007f3e1d464710>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 313                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       3.080   0.000   0.000  0.00  0.00          Cl+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007f3e1d464710>

COMPND    HMDB0002306
HETATM    1 CL1  UNL     1       0.691   0.000   0.000  1.00  0.00          CL  
HETATM    2  H1  UNL     1      -0.691   0.000   0.000  1.00  0.00           H  
CONECT    1    2
END
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SMILES for #<Metabolite:0x00007f3e1d464710>

Cl
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INCHI for #<Metabolite:0x00007f3e1d464710>

InChI=1S/ClH/h1H
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Synonyms
ValueSource
[HCL]ChEBI
Chlorure d'hydrogeneChEBI
ChlorwasserstoffChEBI
Cloruro de hidrogenoChEBI
HClChEBI
HydrochlorideChEBI
HydrogenchloridChEBI
WasserstoffchloridChEBI
Hydrogen chlorideKegg
HydrochlateGenerator
Hydrochlic acidGenerator
Anhydrous hydrochloric acidHMDB
Aqueous hydrogen chlorideHMDB
ChloraneHMDB
Chlorohydric acidHMDB
HCL]HMDB
Hydrochloric acid (JP15/nf)HMDB
Hydrochloric acid gasHMDB
Hydrogen chloric anhydrousHMDB
Hydrogen chloride (acid)HMDB
Hydrogen chloride (HCL)HMDB
Hydrogen chloride anhydrousHMDB
Marine acidHMDB
Muriatic acidHMDB
Spirit OF saltHMDB
Acid, muriaticHMDB
Acid, hydrochloricHMDB
Chloride, hydrogenHMDB
Molecular FormulaClH
Average Mass36.461
Monoisotopic Mass35.976677739
IUPAC Namehydrogen chloride
Traditional Namehydrogen chloride
CAS Registry Number7647-01-0
SMILES
Cl
InChI Identifier
InChI=1S/ClH/h1H
InChI KeyVEXZGXHMUGYJMC-UHFFFAOYSA-N