Showing metabocard for Tetra-mu3-sulfido-tetrairon (MMDBc0057197)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-11-09 20:25:56 UTC
Update Date2022-11-09 20:25:56 UTC
Metabolite IDMMDBc0057197
Metabolite Identification
Common NameTetra-mu3-sulfido-tetrairon
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecd3cab328>


  Mrv1652302081704392D          

  8 12  0  0  0  0            999 V2000
   -1.0819    0.5704    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.8208    0.0000 Fe  0  5  0  0  0  0  0  0  0  0  0  0
   -1.0524    0.2440    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.0058    0.0000 Fe  0  5  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.8367    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.2592    0.0000 Fe  0  5  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0106    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5876    0.0000 Fe  0  5  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  8   1   1   2  -1   3   1   4  -1   5   1   6  -1   7   1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007fecd3cab328>

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3D SDF for #<Metabolite:0x00007fecd3cab328>

  Mrv1652302081704392D          

  8 12  0  0  0  0            999 V2000
   -1.0819    0.5704    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.8208    0.0000 Fe  0  5  0  0  0  0  0  0  0  0  0  0
   -1.0524    0.2440    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.0058    0.0000 Fe  0  5  0  0  0  0  0  0  0  0  0  0
   -1.0755   -0.8367    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.2592    0.0000 Fe  0  5  0  0  0  0  0  0  0  0  0  0
    0.1325   -0.0106    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5876    0.0000 Fe  0  5  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  8   1   1   2  -1   3   1   4  -1   5   1   6  -1   7   1   8  -1
M  END
> <DATABASE_ID>
MMDBc0057197

> <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/q4*-1;4*+1

> <INCHI_KEY>
VGDWTWWMYPIWQM-UHFFFAOYSA-N

> <FORMULA>
Fe4S4

> <MOLECULAR_WEIGHT>
351.62

> <EXACT_MASS>
351.628029

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.841399385650654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacyclo[4.2.0.0^{2,5}.0^{3,8}.0^{4,7}]tetraferrathiane-1,3,5,7-tetrakis(ylium)-2,4,6,8-tetrauide

> <JCHEM_LOGP>
-2.484008582170449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
23.0232

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
pentacyclo[4.2.0.0^{2,5}.0^{3,8}.0^{4,7}]tetraferrathiane-1,3,5,7-tetrakis(ylium)-2,4,6,8-tetrauide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecd3cab328>
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PDB for #<Metabolite:0x00007fecd3cab328>
HEADER    PROTEIN                                 08-FEB-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-FEB-17         0                                  
HETATM    1  S   UNK     0      -2.020   1.065   0.000  0.00  0.00           S+1
HETATM    2 Fe   UNK     0      -0.865   1.532   0.000  0.00  0.00          Fe-1
HETATM    3  S   UNK     0      -1.964   0.455   0.000  0.00  0.00           S+1
HETATM    4 Fe   UNK     0      -3.120  -0.011   0.000  0.00  0.00          Fe-1
HETATM    5  S   UNK     0      -2.008  -1.562   0.000  0.00  0.00           S+1
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+1
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:0x00007fecd3cab328>
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SMILES for #<Metabolite:0x00007fecd3cab328>
[S+]12[Fe-]3[S+]4[Fe-]1[S+]1[Fe-]2[S+]3[Fe-]41
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INCHI for #<Metabolite:0x00007fecd3cab328>
InChI=1S/4Fe.4S/q4*-1;4*+1
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Synonyms
ValueSource
[Fe4S4]ChEBI
[Fe4S4] clusterChEBI
IRON/sulfur clusterChEBI
IRON/sulphur clusterGenerator
[4Fe-4S] clusterChEBI
Tetra-mu3-sulphido-tetraironGenerator
Molecular FormulaFe4S4
Average Mass351.62
Monoisotopic Mass351.628029
IUPAC Namepentacyclo[4.2.0.0^{2,5}.0^{3,8}.0^{4,7}]tetraferrathiane-1,3,5,7-tetrakis(ylium)-2,4,6,8-tetrauide
Traditional Namepentacyclo[4.2.0.0^{2,5}.0^{3,8}.0^{4,7}]tetraferrathiane-1,3,5,7-tetrakis(ylium)-2,4,6,8-tetrauide
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/q4*-1;4*+1
InChI KeyVGDWTWWMYPIWQM-UHFFFAOYSA-N