Showing metabocard for 4,4'-disulfanyldibutanoic acid (MMDBc0055543)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:58:30 UTC
Update Date2022-08-12 20:09:24 UTC
Metabolite IDMMDBc0055543
Metabolite Identification
Common Name4,4'-disulfanyldibutanoic acid
Description4,4'-dithiodibutyrate belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. Based on a literature review a small amount of articles have been published on 4,4'-dithiodibutyrate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb59830ab8>


  Mrv1652306172221582D          

 14 13  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  2  10  -1  12  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb59830ab8>

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3D SDF for #<Metabolite:0x00007fdb59830ab8>

  Mrv1652306172221582D          

 14 13  0  0  0  0            999 V2000
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
M  CHG  2  10  -1  12  -1
M  END
> <DATABASE_ID>
MMDBc0055543

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)CCCSSCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2

> <INCHI_KEY>
YYSCJLLOWOUSHH-UHFFFAOYSA-L

> <FORMULA>
C8H12O4S2

> <MOLECULAR_WEIGHT>
236.3

> <EXACT_MASS>
236.018798374

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.424171196192084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-carboxypropyl)disulfanyl]butanoate

> <JCHEM_LOGP>
1.305921696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792816470877129

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.190720624325075

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
79.8438

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-carboxypropyl)disulfanyl]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb59830ab8>
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PDB for #<Metabolite:0x00007fdb59830ab8>
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  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.956   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.289   2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.953   2.667   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O-1
HETATM   11  O   UNK     0      16.623   3.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.289   1.127   0.000  0.00  0.00           O-1
HETATM   13  S   UNK     0       8.621   3.437   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       9.955   2.667   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   13                                                       
CONECT    6    2   14                                                       
CONECT    7    3    9   10                                                  
CONECT    8    4   11   12                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    5   14                                                       
CONECT   14    6   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for #<Metabolite:0x00007fdb59830ab8>
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SMILES for #<Metabolite:0x00007fdb59830ab8>
[O-]C(=O)CCCSSCCCC([O-])=O
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INCHI for #<Metabolite:0x00007fdb59830ab8>
InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2
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Synonyms
ValueSource
4,4'-DisulfanediyldibutyrateChEBI
4,4'-DithiodibutanoateChEBI
4,4'-Disulfanediyldibutyric acidGenerator
4,4'-DisulphanediyldibutyrateGenerator
4,4'-Disulphanediyldibutyric acidGenerator
4,4'-Dithiodibutanoic acidGenerator
4,4'-Dithiodibutyric acidGenerator
Molecular FormulaC8H12O4S2
Average Mass236.3
Monoisotopic Mass236.018798374
IUPAC Name4-[(3-carboxypropyl)disulfanyl]butanoate
Traditional Name4-[(3-carboxypropyl)disulfanyl]butanoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCCSSCCCC([O-])=O
InChI Identifier
InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2
InChI KeyYYSCJLLOWOUSHH-UHFFFAOYSA-L