Showing metabocard for 4Fe-4S (MMDBc0047843)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:45:30 UTC
Update Date2022-09-01 01:59:55 UTC
Metabolite IDMMDBc0047843
Metabolite Identification
Common Name4Fe-4S
Description4Fe-4S belongs to the class of inorganic compounds known as transition metal sulfides. These are inorganic compounds containing a sulfur atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a transition metal. 4Fe-4S is a weakly acidic compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fca2812c650>


  Mrv1652307201902252D          

 12  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
    3.4768    0.0000    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
    6.5411    0.0000    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.6518    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.7161    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  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:0x00007fca2812c650>

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3D SDF for #<Metabolite:0x00007fca2812c650>

  Mrv1652307201902252D          

 12  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
    3.4768    0.0000    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
    6.5411    0.0000    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.6500    0.0000 Fe  0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.6518    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    5.7161    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1268   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  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>
MMDBc0047843

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/4Fe.8H2S/h;;;;8*1H2/q4*+1;;;;;;;;/p-4

> <INCHI_KEY>
WBBXSFIKFJDGSG-UHFFFAOYSA-J

> <FORMULA>
Fe4H12S8

> <MOLECULAR_WEIGHT>
491.96

> <EXACT_MASS>
491.610214

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrakis(lambda1-iron(1+) ion) tetrasulfane tetrasulfanide

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.46

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrakis(lambda1-iron(1+) ion) tetrasulfane tetrasulfanide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fca2812c650>
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PDB for #<Metabolite:0x00007fca2812c650>
HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1 Fe   UNK     0       0.770   0.000   0.000  0.00  0.00          Fe+1
HETATM    2 Fe   UNK     0       6.490   0.000   0.000  0.00  0.00          Fe+1
HETATM    3 Fe   UNK     0      12.210   0.000   0.000  0.00  0.00          Fe+1
HETATM    4 Fe   UNK     0       0.770  -3.080   0.000  0.00  0.00          Fe+1
HETATM    5  S   UNK     0      -0.770   0.000   0.000  0.00  0.00           S-1
HETATM    6  S   UNK     0       4.950   0.000   0.000  0.00  0.00           S-1
HETATM    7  S   UNK     0      10.670   0.000   0.000  0.00  0.00           S-1
HETATM    8  S   UNK     0      -0.770  -3.080   0.000  0.00  0.00           S-1
HETATM    9  S   UNK     0       5.170  -3.080   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       9.570  -3.080   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.000  -6.160   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       4.400  -6.160   0.000  0.00  0.00           S+0
MASTER        0    0    0    0    0    0    0    0   12    0    0    0
END

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3D PDB for #<Metabolite:0x00007fca2812c650>
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SMILES for #<Metabolite:0x00007fca2812c650>
S.S.S.S.[SH-].[SH-].[SH-].[SH-].[Fe+].[Fe+].[Fe+].[Fe+]
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INCHI for #<Metabolite:0x00007fca2812c650>
InChI=1S/4Fe.8H2S/h;;;;8*1H2/q4*+1;;;;;;;;/p-4
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Synonyms
ValueSource
Tetrakis(λ¹-iron(1+) ion) tetrasulphane tetrasulphanideGenerator
Molecular FormulaFe4H12S8
Average Mass491.96
Monoisotopic Mass491.610214
IUPAC Nametetrakis(lambda1-iron(1+) ion) tetrasulfane tetrasulfanide
Traditional Nametetrakis(lambda1-iron(1+) ion) tetrasulfane tetrasulfanide
CAS Registry NumberNot Available
SMILES
S.S.S.S.[SH-].[SH-].[SH-].[SH-].[Fe+].[Fe+].[Fe+].[Fe+]
InChI Identifier
InChI=1S/4Fe.8H2S/h;;;;8*1H2/q4*+1;;;;;;;;/p-4
InChI KeyWBBXSFIKFJDGSG-UHFFFAOYSA-J