Showing metabocard for Manganese (MMDBc0029620)

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:34:52 UTC
Update Date2024-10-13 06:49:14 UTC
Metabolite IDMMDBc0029620
Metabolite Identification
Common NameManganese
DescriptionManganese is an essential trace nutrient in all forms of life.[18] The classes of enzymes that have manganese cofactors are very broad and include oxidoreductases, transferases, hydrolases, lyases, isomerases, ligases, lectins, and integrins. The best known manganese-containing polypeptides may be arginase, the diphtheria toxin, and Mn-containing superoxide dismutase (Mn-SOD). The Mn-SOD enzyme is probably one of the most ancient, for nearly all organisms living in the presence of oxygen use it to deal with the toxic effects of superoxide, formed from the 1-electron reduction of dioxygen. (Wikipedia )
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb13fac5f8>


  Mrv1652309042000212D          

  1  0  0  0  0  0            999 V2000
   14.2183  -17.5908    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D MOL for #<Metabolite:0x00007fdb13fac5f8>

HMDB0001333
     RDKit          3D
Manganese
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Mn  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D SDF for #<Metabolite:0x00007fdb13fac5f8>


  Mrv1652309042000212D          

  1  0  0  0  0  0            999 V2000
   14.2183  -17.5908    0.0000 Mn  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
MMDBc0029620

> <DATABASE_NAME>
MIME

> <SMILES>
[Mn++]

> <INCHI_IDENTIFIER>
InChI=1S/Mn/q+2

> <INCHI_KEY>
WAEMQWOKJMHJLA-UHFFFAOYSA-N

> <FORMULA>
Mn

> <MOLECULAR_WEIGHT>
54.938

> <EXACT_MASS>
54.938049636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
manganese(2+) ion

> <JCHEM_LOGP>
-0.156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.55

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.09

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
manganese(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fdb13fac5f8>

HMDB0001333
     RDKit          3D
Manganese
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Mn  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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PDB for #<Metabolite:0x00007fdb13fac5f8>

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 Mn   UNK     0      26.541 -32.836   0.000  0.00  0.00          Mn+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x00007fdb13fac5f8>

COMPND    HMDB0001333
HETATM    1 MN1  UNL     1       0.000   0.000   0.000  1.00  0.00          MN2+
END
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SMILES for #<Metabolite:0x00007fdb13fac5f8>

[Mn++]
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INCHI for #<Metabolite:0x00007fdb13fac5f8>

InChI=1S/Mn/q+2
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Synonyms
ValueSource
MANGANESE (II) ionChEBI
Manganese(II)ChEBI
Manganese, ion (MN2+)ChEBI
Manganous ionChEBI
MN(II)ChEBI
MN(2+)ChEBI
MN2+ChEBI
Molecular FormulaMn
Average Mass54.938
Monoisotopic Mass54.938049636
IUPAC Namemanganese(2+) ion
Traditional Namemanganese(2+) ion
CAS Registry Number7439-96-5
SMILES
[Mn++]
InChI Identifier
InChI=1S/Mn/q+2
InChI KeyWAEMQWOKJMHJLA-UHFFFAOYSA-N