Showing metabocard for tetrathionate (MMDBc0056332)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:22:59 UTC
Update Date2022-08-12 20:09:41 UTC
Metabolite IDMMDBc0056332
Metabolite Identification
Common Nametetrathionate
DescriptionTetrathionate, also known as [O3Sssso3](2-) or [S4O6](2-), belongs to the class of inorganic compounds known as non-metal tetrathionates. These are inorganic non-metallic compounds containing a tetrathionate as its largest oxoanion. Based on a literature review a significant number of articles have been published on Tetrathionate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb0e158b00>


  Mrv1652306172222232D          

 10  9  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
M  CHG  2   1  -1   4  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb0e158b00>

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3D SDF for #<Metabolite:0x00007fdb0e158b00>

  Mrv1652306172222232D          

 10  9  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
M  CHG  2   1  -1   4  -1
M  END
> <DATABASE_ID>
MMDBc0056332

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]S(=O)(=O)SSS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2

> <INCHI_KEY>
HPQYKCJIWQFJMS-UHFFFAOYSA-L

> <FORMULA>
O6S4

> <MOLECULAR_WEIGHT>
224.24

> <EXACT_MASS>
223.858869576

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
15.143273745232415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(sulfodisulfanyl)sulfonate

> <JCHEM_LOGP>
-0.04710454533333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.183859600648158

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9769546528754605

> <JCHEM_POLAR_SURFACE_AREA>
114.4

> <JCHEM_REFRACTIVITY>
31.680600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrathionate(1-)

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb0e158b00>
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PDB for #<Metabolite:0x00007fdb0e158b00>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       2.310  -1.334   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       3.850  -1.334   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   10                                                            
CONECT    6   10                                                            
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    1    2    3    7                                             
CONECT   10    4    5    6    8                                             
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007fdb0e158b00>
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SMILES for #<Metabolite:0x00007fdb0e158b00>
[O-]S(=O)(=O)SSS([O-])(=O)=O
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INCHI for #<Metabolite:0x00007fdb0e158b00>
InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2
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Synonyms
ValueSource
[O3SSSSO3](2-)ChEBI
[S4O6](2-)ChEBI
TetrathionatChEBI
Tetrathionate ion(2-)ChEBI
Tetrathionic acid ion(2-)Generator
Tetrathionic acidGenerator
Molecular FormulaO6S4
Average Mass224.24
Monoisotopic Mass223.858869576
IUPAC Name(sulfodisulfanyl)sulfonate
Traditional Nametetrathionate(1-)
CAS Registry NumberNot Available
SMILES
[O-]S(=O)(=O)SSS([O-])(=O)=O
InChI Identifier
InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2
InChI KeyHPQYKCJIWQFJMS-UHFFFAOYSA-L