Showing metabocard for Nitrite (MMDBc0000220)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:40:15 UTC
Update Date2022-08-31 00:14:57 UTC
Metabolite IDMMDBc0000220
Metabolite Identification
Common NameNitrite
DescriptionNitrite is a nitrite compound is either a salt or an ester of nitrous acid. Sodium nitrite is used for the curing of meat because it prevents bacterial growth and, in a reaction with the meat's myoglobin, gives the product a desirable dark red color. Nitrite can be reduced to nitric oxide or ammonia by many species of bacteria. Under hypoxic conditions, nitrite may release nitric oxide, which causes potent vasodilation. Several mechanisms for nitrite conversion to NO have been described including enzymatic reduction by xanthine oxidoreductase, the mitochondria, and NO synthase (NOS), as well as nonenzymatic acidic disproportionation. -- Wikipedia .
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5abd7b8878>


  Mrv1652305171817452D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5abd7b8878>

HMDB0002786
     RDKit          3D
Nitrite
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.5289   -0.3183    0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    0.4023   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    0.2016    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -0.2856   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5abd7b8878>


  Mrv1652305171817452D          

  3  2  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000220

> <DATABASE_NAME>
MIME

> <SMILES>
ON=O

> <INCHI_IDENTIFIER>
InChI=1S/HNO2/c2-1-3/h(H,2,3)

> <INCHI_KEY>
IOVCWXUNBOPUCH-UHFFFAOYSA-N

> <FORMULA>
HNO2

> <MOLECULAR_WEIGHT>
47.0134

> <EXACT_MASS>
47.000728281

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
2.8096222239433186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrous acid

> <JCHEM_LOGP>
0.166137638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.46791021358391

> <JCHEM_POLAR_SURFACE_AREA>
49.660000000000004

> <JCHEM_REFRACTIVITY>
8.7217

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
nitrous acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f5abd7b8878>

HMDB0002786
     RDKit          3D
Nitrite
  4  3  0  0  0  0  0  0  0  0999 V2000
    1.5289   -0.3183    0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5524    0.4023   -0.2338 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    0.2016    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -0.2856   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
M  END
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PDB for #<Metabolite:0x00007f5abd7b8878>

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       3.644  -2.104   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007f5abd7b8878>

COMPND    HMDB0002786
HETATM    1  O1  UNL     1       1.529  -0.318   0.073  1.00  0.00           O  
HETATM    2  N1  UNL     1       0.552   0.402  -0.234  1.00  0.00           N  
HETATM    3  O2  UNL     1      -0.678   0.202   0.333  1.00  0.00           O  
HETATM    4  H1  UNL     1      -1.404  -0.286  -0.173  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4
END
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SMILES for #<Metabolite:0x00007f5abd7b8878>

ON=O
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INCHI for #<Metabolite:0x00007f5abd7b8878>

InChI=1S/HNO2/c2-1-3/h(H,2,3)
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Synonyms
ValueSource
[NO(OH)]ChEBI
HNO2ChEBI
Nitrosyl hydroxideChEBI
Acid, nitrousHMDB
Nitrous acidHMDB
Molecular FormulaHNO2
Average Mass47.0134
Monoisotopic Mass47.000728281
IUPAC Namenitrous acid
Traditional Namenitrous acid
CAS Registry Number14797-65-0
SMILES
ON=O
InChI Identifier
InChI=1S/HNO2/c2-1-3/h(H,2,3)
InChI KeyIOVCWXUNBOPUCH-UHFFFAOYSA-N