Showing metabocard for Tetra-mu3-sulfido-tetrairon(2+) (MMDBc0057108)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-10-17 17:52:58 UTC
Update Date2022-10-17 17:52:58 UTC
Metabolite IDMMDBc0057108
Metabolite Identification
Common NameTetra-mu3-sulfido-tetrairon(2+)
Descriptiontetra-mu3-sulfido-tetrairon(2+) is also known as [4fe-4S](2+) or [fe4(mu3-S)4](2+). Based on a literature review very few articles have been published on tetra-mu3-sulfido-tetrairon(2+).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecdb575d58>


  Mrv1652310172219522D          

  8 12  0  0  0  0            999 V2000
   -1.0820    0.5705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.8208    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.2440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.0059    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.8368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.2593    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5876    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
M  CHG  2   6   1   8   1
M  RAD  4   1   2   3   2   5   2   7   2
M  END
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3D MOL for #<Metabolite:0x00007fecdb575d58>

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3D SDF for #<Metabolite:0x00007fecdb575d58>

  Mrv1652310172219522D          

  8 12  0  0  0  0            999 V2000
   -1.0820    0.5705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    0.8208    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    0.2440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.0059    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.8368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.2593    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5876    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  5  8  1  0  0  0  0
M  CHG  2   6   1   8   1
M  RAD  4   1   2   3   2   5   2   7   2
M  END
> <DATABASE_ID>
MMDBc0057108

> <DATABASE_NAME>
MIME

> <SMILES>
[S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41

> <INCHI_IDENTIFIER>
InChI=1S/4Fe.4S/q;;2*+1;;;;

> <INCHI_KEY>
YEAYMLBNRJYVPB-UHFFFAOYSA-N

> <FORMULA>
Fe4S4

> <MOLECULAR_WEIGHT>
351.62

> <EXACT_MASS>
351.626932

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.84221827738329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_LOGP>
0.9168

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
23.0232

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecdb575d58>
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PDB for #<Metabolite:0x00007fecdb575d58>
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      -2.020   1.065   0.000  0.00  0.00           S+0
HETATM    2 Fe   UNK     0      -0.865   1.532   0.000  0.00  0.00          Fe+0
HETATM    3  S   UNK     0      -1.965   0.455   0.000  0.00  0.00           S+0
HETATM    4 Fe   UNK     0      -3.120  -0.011   0.000  0.00  0.00          Fe+0
HETATM    5  S   UNK     0      -2.008  -1.562   0.000  0.00  0.00           S+0
HETATM    6 Fe   UNK     0      -0.904  -0.484   0.000  0.00  0.00          Fe+1
HETATM    7  S   UNK     0       0.247  -0.020   0.000  0.00  0.00           S+0
HETATM    8 Fe   UNK     0      -0.855  -1.097   0.000  0.00  0.00          Fe+1
CONECT    1    2    4    6                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    1    5                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    3    5                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   24    0
END

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3D PDB for #<Metabolite:0x00007fecdb575d58>
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SMILES for #<Metabolite:0x00007fecdb575d58>
[S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41
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INCHI for #<Metabolite:0x00007fecdb575d58>
InChI=1S/4Fe.4S/q;;2*+1;;;;
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Synonyms
ValueSource
[4Fe-4S](2+)ChEBI
[4Fe-4S](2+) clusterChEBI
[Fe4(mu3-S)4](2+)ChEBI
[Fe4S4](2+)ChEBI
Fe4S4(2+)ChEBI
Tetra-mu3-sulphido-tetrairon(2+)Generator
Molecular FormulaFe4S4
Average Mass351.62
Monoisotopic Mass351.626932
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
[S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41
InChI Identifier
InChI=1S/4Fe.4S/q;;2*+1;;;;
InChI KeyYEAYMLBNRJYVPB-UHFFFAOYSA-N