Showing metabocard for di-mu-Sulfido-diiron(1+) (MMDBc0057111)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-10-17 17:53:18 UTC
Update Date2022-10-17 17:53:18 UTC
Metabolite IDMMDBc0057111
Metabolite Identification
Common Namedi-mu-Sulfido-diiron(1+)
Descriptiondi-mu-sulfido-diiron(1+) is also known as [2fe-2S](1+). Based on a literature review very few articles have been published on di-mu-sulfido-diiron(1+).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb50385f08>


  Mrv1652310172219532D          

  4  4  0  0  0  0            999 V2000
    0.4125    0.9959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
M  CHG  1   4   1
M  END
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3D MOL for #<Metabolite:0x00007fdb50385f08>

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3D SDF for #<Metabolite:0x00007fdb50385f08>

  Mrv1652310172219532D          

  4  4  0  0  0  0            999 V2000
    0.4125    0.9959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
MMDBc0057111

> <DATABASE_NAME>
MIME

> <SMILES>
S1[Fe]S[Fe+]1

> <INCHI_IDENTIFIER>
InChI=1S/2Fe.2S/q;+1;;

> <INCHI_KEY>
MAGIRAZQQVQNKP-UHFFFAOYSA-N

> <FORMULA>
Fe2S2

> <MOLECULAR_WEIGHT>
175.81

> <EXACT_MASS>
175.813466

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.286446321334193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyclodiferrathian-2-ylium

> <JCHEM_LOGP>
2.029

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
11.5116

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
di-mu-sulfido-diiron(1+)

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fdb50385f08>
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PDB for #<Metabolite:0x00007fdb50385f08>
HEADER    PROTEIN                                 17-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-OCT-22         0                                  
HETATM    1  S   UNK     0       0.770   1.859   0.000  0.00  0.00           S+0
HETATM    2 Fe   UNK     0       1.859   0.770   0.000  0.00  0.00          Fe+0
HETATM    3  S   UNK     0       0.770  -0.319   0.000  0.00  0.00           S+0
HETATM    4 Fe   UNK     0      -0.319   0.770   0.000  0.00  0.00          Fe+1
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    1                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    8    0
END

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3D PDB for #<Metabolite:0x00007fdb50385f08>
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SMILES for #<Metabolite:0x00007fdb50385f08>
S1[Fe]S[Fe+]1
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INCHI for #<Metabolite:0x00007fdb50385f08>
InChI=1S/2Fe.2S/q;+1;;
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Synonyms
ValueSource
[2Fe-2S](1+)ChEBI
[Fe2(mu-S)2](+)ChEBI
[Fe2S2](+)ChEBI
Di-mu-sulphido-diiron(1+)Generator
Molecular FormulaFe2S2
Average Mass175.81
Monoisotopic Mass175.813466
IUPAC Namecyclodiferrathian-2-ylium
Traditional Namedi-mu-sulfido-diiron(1+)
CAS Registry NumberNot Available
SMILES
S1[Fe]S[Fe+]1
InChI Identifier
InChI=1S/2Fe.2S/q;+1;;
InChI KeyMAGIRAZQQVQNKP-UHFFFAOYSA-N