MiMeDB: Showing metabocard for CoA-disulfide (MMDBc0055824)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:07:52 UTC

Update Date

2022-08-12 20:09:28 UTC

Metabolite ID

MMDBc0055824

Metabolite Identification

Common Name

CoA-disulfide

Description

CoA-disulfide(8-), also known as CoA-disulphide or coenzyme A disulfide, belongs to the class of organic compounds known as alkyl-coa disulfides. Alkyl-CoA disulfides are compounds containing an S-alkyl group linked to the S-end of the coenzyme A moiety. Based on a literature review very few articles have been published on CoA-disulfide(8-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222072D          

106111  0  0  1  0            999 V2000
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 40106  1  6  0  0  0
M  CHG  8  57  -1  58  -1  63  -1  64  -1  65  -1  66  -1  68  -1  69  -1
M  END


  Mrv1652306172222072D          

106111  0  0  1  0            999 V2000
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 21 97  1  6  0  0  0
 22 98  1  6  0  0  0
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 28100  1  1  0  0  0
 29101  1  1  0  0  0
 30102  1  1  0  0  0
 31103  1  1  0  0  0
 32104  1  6  0  0  0
 39105  1  6  0  0  0
 40106  1  6  0  0  0
M  CHG  8  57  -1  58  -1  63  -1  64  -1  65  -1  66  -1  68  -1  69  -1
M  END
> <DATABASE_ID>
MMDBc0055824

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-8/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1

> <INCHI_KEY>
YAISMNQCMHVVLO-ODFVJXNFSA-F

> <FORMULA>
C42H62N14O32P6S2

> <MOLECULAR_WEIGHT>
1524.99

> <EXACT_MASS>
1524.156558868

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
130.94380616498273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
-3.8274256673333324

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
1.0554157831294892

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5197436263947255

> <JCHEM_POLAR_SURFACE_AREA>
729.7200000000005

> <JCHEM_REFRACTIVITY>
363.70619999999974

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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     -31.147 -17.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -29.895 -14.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.623 -11.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.686 -11.792   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -23.809 -16.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.299 -13.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.216 -15.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.892 -14.346   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.910 -14.835   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.198 -14.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.503 -15.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.605 -14.277   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -39.886 -16.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.061  -2.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -31.928 -15.324   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.316 -10.099   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -47.205 -21.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -42.167 -21.792   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -41.132 -17.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -22.563 -15.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.545 -14.625   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -44.537 -22.562   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -43.502 -17.836   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.555  -1.114   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -42.597 -16.590   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -29.114 -16.577   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.994 -13.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -45.871 -23.332   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -44.537 -21.022   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -27.868 -15.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.239 -14.067   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -42.597 -19.081   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -30.521 -15.950   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.155 -11.631   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -45.871 -24.872   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       4.924   5.923   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0     -21.156 -15.740   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -11.952 -13.999   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -26.461 -16.298   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      -6.646 -13.441   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -47.205 -22.562   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       6.258   3.613   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -45.871 -20.252   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0     -43.073 -23.038   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0     -43.073 -20.546   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0     -22.724 -13.582   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0     -10.384 -16.157   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0     -45.042 -17.836   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       4.095  -1.114   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -28.953 -18.108   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.587 -13.789   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -28.029 -14.140   0.000  0.00  0.00           O-1
HETATM   64  O   UNK     0      -5.078 -15.599   0.000  0.00  0.00           O-1
HETATM   65  O   UNK     0     -40.898 -15.011   0.000  0.00  0.00           O-1
HETATM   66  O   UNK     0     -43.187 -12.950   0.000  0.00  0.00           O-1
HETATM   67  O   UNK     0     -41.012 -12.836   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.049  -3.938   0.000  0.00  0.00           O-1
HETATM   69  O   UNK     0       2.240  -5.999   0.000  0.00  0.00           O-1
HETATM   70  O   UNK     0       0.065  -6.113   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -36.328 -17.127   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -38.139 -14.636   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -1.241  -6.471   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -3.051  -3.980   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -35.207 -17.010   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -33.954 -14.196   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -1.699  -7.501   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -4.762  -7.823   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -38.479 -16.787   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -0.900  -4.320   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -33.174 -16.229   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -3.070  -9.194   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -41.132 -18.606   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       0.185  -0.344   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -43.073 -15.125   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       2.126  -3.824   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -35.988 -14.976   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -3.392  -6.131   0.000  0.00  0.00           O+0
HETATM   89  P   UNK     0     -42.042 -13.981   0.000  0.00  0.00           P+0
HETATM   90  P   UNK     0       1.095  -4.969   0.000  0.00  0.00           P+0
HETATM   91  P   UNK     0     -37.233 -15.882   0.000  0.00  0.00           P+0
HETATM   92  P   UNK     0      -2.146  -5.226   0.000  0.00  0.00           P+0
HETATM   93  P   UNK     0     -34.581 -15.603   0.000  0.00  0.00           P+0
HETATM   94  P   UNK     0      -3.231  -7.662   0.000  0.00  0.00           P+0
HETATM   95  S   UNK     0     -17.257 -14.556   0.000  0.00  0.00           S+0
HETATM   96  S   UNK     0     -15.850 -15.183   0.000  0.00  0.00           S+0
HETATM   97  H   UNK     0     -41.373 -15.545   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.426  -3.405   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0     -44.201 -16.463   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.254  -2.486   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0     -42.121 -18.054   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.174  -0.895   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0     -29.275 -15.045   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.400 -12.536   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0     -44.118 -19.322   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.171   0.373   0.000  0.00  0.00           H+0
CONECT    1   41                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4   42                                                            
CONECT    5    7   23                                                       
CONECT    6    8   24                                                       
CONECT    7    5   47                                                       
CONECT    8    6   48                                                       
CONECT    9   11   45                                                       
CONECT   10   12   46                                                       
CONECT   11    9   95                                                       
CONECT   12   10   96                                                       
CONECT   13   21   79                                                       
CONECT   14   22   80                                                       
CONECT   15   41   81                                                       
CONECT   16   42   82                                                       
CONECT   17   49   51                                                       
CONECT   18   50   52                                                       
CONECT   19   53   55                                                       
CONECT   20   54   56                                                       
CONECT   21   13   29   83   97                                             
CONECT   22   14   30   84   98                                             
CONECT   23    5   45   57                                                  
CONECT   24    6   46   58                                                  
CONECT   25   33   35   53                                                  
CONECT   26   34   36   54                                                  
CONECT   27   29   39   59   99                                             
CONECT   28   30   40   60  100                                             
CONECT   29   21   27   85  101                                             
CONECT   30   22   28   86  102                                             
CONECT   31   37   41   61  103                                             
CONECT   32   38   42   62  104                                             
CONECT   33   25   43   49                                                  
CONECT   34   26   44   50                                                  
CONECT   35   25   51   55                                                  
CONECT   36   26   52   56                                                  
CONECT   37   31   47   63                                                  
CONECT   38   32   48   64                                                  
CONECT   39   27   55   83  105                                             
CONECT   40   28   56   84  106                                             
CONECT   41    1    2   15   31                                             
CONECT   42    3    4   16   32                                             
CONECT   43   33                                                            
CONECT   44   34                                                            
CONECT   45    9   23                                                       
CONECT   46   10   24                                                       
CONECT   47    7   37                                                       
CONECT   48    8   38                                                       
CONECT   49   17   33                                                       
CONECT   50   18   34                                                       
CONECT   51   17   35                                                       
CONECT   52   18   36                                                       
CONECT   53   19   25                                                       
CONECT   54   20   26                                                       
CONECT   55   19   35   39                                                  
CONECT   56   20   36   40                                                  
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   89                                                            
CONECT   66   89                                                            
CONECT   67   89                                                            
CONECT   68   90                                                            
CONECT   69   90                                                            
CONECT   70   90                                                            
CONECT   71   91                                                            
CONECT   72   91                                                            
CONECT   73   92                                                            
CONECT   74   92                                                            
CONECT   75   93                                                            
CONECT   76   93                                                            
CONECT   77   94                                                            
CONECT   78   94                                                            
CONECT   79   13   91                                                       
CONECT   80   14   92                                                       
CONECT   81   15   93                                                       
CONECT   82   16   94                                                       
CONECT   83   21   39                                                       
CONECT   84   22   40                                                       
CONECT   85   29   89                                                       
CONECT   86   30   90                                                       
CONECT   87   91   93                                                       
CONECT   88   92   94                                                       
CONECT   89   65   66   67   85                                             
CONECT   90   68   69   70   86                                             
CONECT   91   71   72   79   87                                             
CONECT   92   73   74   80   88                                             
CONECT   93   75   76   81   87                                             
CONECT   94   77   78   82   88                                             
CONECT   95   11   96                                                       
CONECT   96   12   95                                                       
CONECT   97   21                                                            
CONECT   98   22                                                            
CONECT   99   27                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  222    0
END

Synonyms

Value	Source
CoA Disulfide(8-)	ChEBI
CoA-Disulfide	ChEBI
CoA-Disulfide octaanion	ChEBI
coenzyme A Disulfide	ChEBI
coenzyme A Disulfide octaanion	ChEBI
coenzyme A Disulfide(8-)	ChEBI
CoA Disulphide(8-)	Generator
CoA-Disulphide	Generator
CoA-Disulphide octaanion	Generator
coenzyme A Disulphide	Generator
coenzyme A Disulphide octaanion	Generator
coenzyme A Disulphide(8-)	Generator
CoA-Disulphide(8-)	Generator

Molecular Formula

C₄₂H₆₂N₁₄O₃₂P₆S₂

Average Mass

1524.99

Monoisotopic Mass

1524.156558868

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-8/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1

InChI Key

YAISMNQCMHVVLO-ODFVJXNFSA-F

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-coa disulfides. Alkyl-CoA disulfides are compounds containing an S-alkyl group linked to the S-end of the coenzyme A moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Alkyl-CoA disulfides

Sub Class

Not Available

Direct Parent

Alkyl-CoA disulfides

Alternative Parents

Substituents

Alkyl-coa disulfide
Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
N-glycosyl compound
Glycosyl compound
Organic pyrophosphate
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Organic phosphoric acid derivative
Fatty acyl
N-substituted imidazole
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
Heteroaromatic compound
Imidazole
Azole
Tetrahydrofuran
Amino acid or derivatives
Dialkyldisulfide
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Organic disulfide
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Sulfenyl compound
Azacycle
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Primary amine
Hydrocarbon derivative
Alcohol
Amine
Organopnictogen compound
Organic oxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:62209 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-3.8	ChemAxon
pKa (Strongest Acidic)	0.52	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	729.72 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	363.71 m³·mol⁻¹	ChemAxon
Polarizability	130.94 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Archaea/Archaea	Euryarchaeota	2
Bacteria	Firmicutes	18	Human ; Cattle ; Human feces

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26332580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52921578

PDB ID

Not Available

ChEBI ID

62209

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for CoA-disulfide (MMDBc0055824)

MOL for #<Metabolite:0x00007fdb04aa6ce8>

3D MOL for #<Metabolite:0x00007fdb04aa6ce8>

3D SDF for #<Metabolite:0x00007fdb04aa6ce8>

3D-SDF for #<Metabolite:0x00007fdb04aa6ce8>

PDB for #<Metabolite:0x00007fdb04aa6ce8>

3D PDB for #<Metabolite:0x00007fdb04aa6ce8>

SMILES for #<Metabolite:0x00007fdb04aa6ce8>

INCHI for #<Metabolite:0x00007fdb04aa6ce8>

Structure for #<Metabolite:0x00007fdb04aa6ce8>

3D Structure for #<Metabolite:0x00007fdb04aa6ce8>