Showing metabocard for 3Fe-4S iron-sulfur cluster (MMDBc0047852)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:45:59 UTC
Update Date2022-09-01 02:00:07 UTC
Metabolite IDMMDBc0047852
Metabolite Identification
Common Name3Fe-4S iron-sulfur cluster
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecd8de38f8>


  Mrv1533006091515452D          

  7  0  0  0  0  0            999 V2000
   -2.4750    0.8250    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.8250    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  5   3   2   4  -1   5  -1   6  -1   7  -1
M  END
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3D MOL for #<Metabolite:0x00007fecd8de38f8>

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3D SDF for #<Metabolite:0x00007fecd8de38f8>

  Mrv1533006091515452D          

  7  0  0  0  0  0            999 V2000
   -2.4750    0.8250    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.8250    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3553   -0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.8250    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  5   3   2   4  -1   5  -1   6  -1   7  -1
M  END
> <DATABASE_ID>
MMDBc0047852

> <DATABASE_NAME>
MIME

> <SMILES>
[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe++]

> <INCHI_IDENTIFIER>
InChI=1S/3Fe.4H2S/h;;;4*1H2/q;;+2;;;;/p-4

> <INCHI_KEY>
YXXKXRWWNBEVMU-UHFFFAOYSA-J

> <FORMULA>
Fe3H4S4

> <MOLECULAR_WEIGHT>
299.81

> <EXACT_MASS>
299.72549

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion diiron tetrasulfanide

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion diiron tetrasulfanide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fecd8de38f8>
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PDB for #<Metabolite:0x00007fecd8de38f8>
HEADER    PROTEIN                                 09-JUN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUN-15         0                                  
HETATM    1 Fe   UNK     0      -4.620   1.540   0.000  0.00  0.00          Fe+0
HETATM    2 Fe   UNK     0      -1.100   1.540   0.000  0.00  0.00          Fe+0
HETATM    3 Fe   UNK     0       4.620   1.540   0.000  0.00  0.00          Fe+2
HETATM    4  S   UNK     0       3.080   1.540   0.000  0.00  0.00           S-1
HETATM    5  S   UNK     0      -4.620  -1.540   0.000  0.00  0.00           S-1
HETATM    6  S   UNK     0      -2.530  -1.540   0.000  0.00  0.00           S-1
HETATM    7  S   UNK     0      -0.440  -1.540   0.000  0.00  0.00           S-1
MASTER        0    0    0    0    0    0    0    0    7    0    0    0
END

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3D PDB for #<Metabolite:0x00007fecd8de38f8>
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SMILES for #<Metabolite:0x00007fecd8de38f8>
[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe++]
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INCHI for #<Metabolite:0x00007fecd8de38f8>
InChI=1S/3Fe.4H2S/h;;;4*1H2/q;;+2;;;;/p-4
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Synonyms
ValueSource
3Fe-4S iron-sulphur clusterGenerator
Fe3S4MeSH
Fe(3)S(4)MeSH
GreigiteMeSH
Molecular FormulaFe3H4S4
Average Mass299.81
Monoisotopic Mass299.72549
IUPAC Nameλ²-iron(2+) ion diiron tetrasulfanide
Traditional Nameλ²-iron(2+) ion diiron tetrasulfanide
CAS Registry NumberNot Available
SMILES
[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe++]
InChI Identifier
InChI=1S/3Fe.4H2S/h;;;4*1H2/q;;+2;;;;/p-4
InChI KeyYXXKXRWWNBEVMU-UHFFFAOYSA-J