Showing metabocard for 2Fe-2S (MMDBc0047841)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:45:23 UTC
Update Date2022-09-01 01:59:48 UTC
Metabolite IDMMDBc0047841
Metabolite Identification
Common Name2Fe-2S
Description2Fe-2S 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. 2Fe-2S is a weakly acidic compound (based on its pKa). In humans, 2fe-2S is involved in lps and citrate signaling and inflammation.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fca08e1d078>


  Mrv1652306222023582D          

  8  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.4768    0.0000    0.0000 Fe  0  2  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
    5.8339    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  6   1   2   2   2   3  -1   4  -1   5  -1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fca08e1d078>

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3D SDF for #<Metabolite:0x00007fca08e1d078>

  Mrv1652306222023582D          

  8  0  0  0  0  0            999 V2000
    0.4125    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.4768    0.0000    0.0000 Fe  0  2  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
    5.8339    0.0000    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  6   1   2   2   2   3  -1   4  -1   5  -1   6  -1
M  END
> <DATABASE_ID>
MMDBc0047841

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/2Fe.6H2S/h;;6*1H2/q2*+2;;;;;;/p-4

> <INCHI_KEY>
MZMMVZPHZTYDNI-UHFFFAOYSA-J

> <FORMULA>
Fe2H8S6

> <MOLECULAR_WEIGHT>
312.11

> <EXACT_MASS>
311.764899

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(lambda2-iron(2+) ion) disulfane tetrasulfanide

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <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>
bis(lambda2-iron(2+) ion) disulfane tetrasulfanide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007fca08e1d078>
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PDB for #<Metabolite:0x00007fca08e1d078>
HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1 Fe   UNK     0       0.770   0.000   0.000  0.00  0.00          Fe+2
HETATM    2 Fe   UNK     0       6.490   0.000   0.000  0.00  0.00          Fe+2
HETATM    3  S   UNK     0      -0.770   0.000   0.000  0.00  0.00           S-1
HETATM    4  S   UNK     0       4.950   0.000   0.000  0.00  0.00           S-1
HETATM    5  S   UNK     0      10.890   0.000   0.000  0.00  0.00           S-1
HETATM    6  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S-1
HETATM    7  S   UNK     0       4.400  -3.080   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       8.800  -3.080   0.000  0.00  0.00           S+0
MASTER        0    0    0    0    0    0    0    0    8    0    0    0
END

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3D PDB for #<Metabolite:0x00007fca08e1d078>
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SMILES for #<Metabolite:0x00007fca08e1d078>
S.S.[SH-].[SH-].[SH-].[SH-].[Fe++].[Fe++]
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INCHI for #<Metabolite:0x00007fca08e1d078>
InChI=1S/2Fe.6H2S/h;;6*1H2/q2*+2;;;;;;/p-4
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Synonyms
ValueSource
Bis(λ²-iron(2+) ion) disulphane tetrasulphanideGenerator
Molecular FormulaFe2H8S6
Average Mass312.11
Monoisotopic Mass311.764899
IUPAC Namebis(lambda2-iron(2+) ion) disulfane tetrasulfanide
Traditional Namebis(lambda2-iron(2+) ion) disulfane tetrasulfanide
CAS Registry NumberNot Available
SMILES
S.S.[SH-].[SH-].[SH-].[SH-].[Fe++].[Fe++]
InChI Identifier
InChI=1S/2Fe.6H2S/h;;6*1H2/q2*+2;;;;;;/p-4
InChI KeyMZMMVZPHZTYDNI-UHFFFAOYSA-J