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

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:58:30 UTC
Update Date2025-10-07 16:09:11 UTC
Metabolite IDMMDBc0055543
Metabolite Identification
Common Name4,4'-disulfanyldibutanoic acid
Description4,4'-disulfanyldibutanoic acid is a dithiol compound belonging to the class of organic sulfur compounds. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9aa709f0a8>


  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:0x00007f9aa709f0a8>

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3D SDF for #<Metabolite:0x00007f9aa709f0a8>

  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:0x00007f9aa709f0a8>
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PDB for #<Metabolite:0x00007f9aa709f0a8>
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:0x00007f9aa709f0a8>
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SMILES for #<Metabolite:0x00007f9aa709f0a8>
[O-]C(=O)CCCSSCCCC([O-])=O
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INCHI for #<Metabolite:0x00007f9aa709f0a8>
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