MiMeDB: Showing metabocard for 3-oxochol-4,6-dien-24-oyl-CoA (MMDBc0055408)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:51:22 UTC

Update Date

2025-10-07 16:09:06 UTC

Metabolite ID

MMDBc0055408

Metabolite Identification

Common Name

3-oxochol-4,6-dien-24-oyl-CoA

Description

3-oxochol-4,6-dien-24-oyl-CoA is a cholesterol derivative belonging to the class of coenzyme A thioesters. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221512D          

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M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END


  Mrv1652306172221512D          

 84 90  0  0  1  0            999 V2000
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  -10.0355    6.5770    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951   -0.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2295    8.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7976    8.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2169    7.3239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3883    5.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4806    7.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 19 18  1  0  0  0  0
 25  1  1  1  0  0  0
 25  6  1  0  0  0  0
 26  7  1  0  0  0  0
 26 20  2  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
 28  8  1  0  0  0  0
 29  9  1  0  0  0  0
 29 25  1  6  0  0  0
 30 10  1  0  0  0  0
 30 28  1  0  0  0  0
 31 13  1  0  0  0  0
 31 28  1  0  0  0  0
 32 21  1  1  0  0  0
 33 14  1  0  0  0  0
 34 11  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 39 35  2  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 36  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 22  1  0  0  0  0
 43 38  1  0  0  0  0
 44  4  1  6  0  0  0
 44 15  1  0  0  0  0
 44 26  1  0  0  0  0
 44 31  1  0  0  0  0
 45  5  1  6  0  0  0
 45 16  1  0  0  0  0
 45 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 39  1  0  0  0  0
 47 18  1  4  0  0  0
 47 33  2  0  0  0  0
 48 17  1  4  0  0  0
 48 41  2  0  0  0  0
 49 23  2  0  0  0  0
 49 39  1  0  0  0  0
 50 23  1  0  0  0  0
 50 40  2  0  0  0  0
 51 24  2  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  0  0  0  0
 52 40  1  0  0  0  0
 42 52  1  1  0  0  0
 53 27  2  0  0  0  0
 54 33  1  0  0  0  0
 55 34  2  0  0  0  0
 36 56  1  6  0  0  0
 38 57  1  1  0  0  0
 58 41  1  0  0  0  0
 66 21  1  0  0  0  0
 67 22  1  0  0  0  0
 68 32  1  0  0  0  0
 68 42  1  0  0  0  0
 37 69  1  1  0  0  0
 71 59  1  0  0  0  0
 71 60  1  0  0  0  0
 71 61  2  0  0  0  0
 71 69  1  0  0  0  0
 72 62  1  0  0  0  0
 72 63  2  0  0  0  0
 72 66  1  0  0  0  0
 72 70  1  0  0  0  0
 73 64  1  0  0  0  0
 73 65  2  0  0  0  0
 73 67  1  0  0  0  0
 73 70  1  0  0  0  0
 74 19  1  0  0  0  0
 74 34  1  0  0  0  0
 25 75  1  6  0  0  0
 28 76  1  6  0  0  0
 29 77  1  1  0  0  0
 30 78  1  1  0  0  0
 31 79  1  1  0  0  0
 32 80  1  6  0  0  0
 36 81  1  1  0  0  0
 37 82  1  1  0  0  0
 38 83  1  1  0  0  0
 42 84  1  6  0  0  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <DATABASE_ID>
MMDBc0055408

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCC(=O)SCCN=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@@]1([H])CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7-8,20,23-25,28-32,36-38,42,56-57H,6,9-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1

> <INCHI_KEY>
IQGCDPWHEHJEGO-ABDXREKHSA-J

> <FORMULA>
C45H64N7O18P3S

> <MOLECULAR_WEIGHT>
1116.02

> <EXACT_MASS>
1115.326334736

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
108.65950040290926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <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-{[(4R)-4-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
0.7994898195867484

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916867134427688

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201996995015346

> <JCHEM_PKA_STRONGEST_BASIC>
4.15994434243339

> <JCHEM_POLAR_SURFACE_AREA>
399.00000000000006

> <JCHEM_REFRACTIVITY>
288.06139999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <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-{[(4R)-4-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl]pentanoyl]sulfanyl}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       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.533   9.111   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.101  11.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.430   6.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.376   8.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.434   6.036   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.489   4.820   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -23.674  14.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.262  11.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -32.421  13.452   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -28.342  10.397   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.200  14.077   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.905   7.041   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -30.795  10.836   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -27.653  14.515   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -26.267  15.187   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.372   8.840   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -32.334  10.786   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -30.068  12.194   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.846   9.051   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -27.442  12.990   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.317  10.056   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -33.060   9.428   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -6.960   5.825   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -11.901   7.835   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -33.147  12.094   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -30.881  13.502   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -29.728   9.726   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -28.553  11.923   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -7.325   8.467   0.000  0.00  0.00           O-1
HETATM   55  O   UNK     0      -2.599   2.388   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -29.011  15.242   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -14.952   7.414   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -12.266  10.477   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0     -24.024  15.778   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0     -25.071  18.675   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0     -23.099  17.750   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -20.993  11.757   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -21.414  14.808   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -19.949  11.332   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -17.517  13.222   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -22.729  13.072   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -17.788  11.061   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -25.926  12.719   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -25.996  16.703   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -19.678  13.493   0.000  0.00  0.00           O+0
HETATM   71  P   UNK     0     -24.548  17.226   0.000  0.00  0.00           P+0
HETATM   72  P   UNK     0     -21.204  13.282   0.000  0.00  0.00           P+0
HETATM   73  P   UNK     0     -18.733  12.277   0.000  0.00  0.00           P+0
HETATM   74  S   UNK     0      -2.963   5.030   0.000  0.00  0.00           S+0
HETATM   75  H   UNK     0       1.033   4.236   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.509  -1.043   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.411   1.514   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.978   1.583   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.017  -0.136   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0     -24.695  15.532   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0     -27.622  16.055   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -26.538  13.671   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -13.792  10.267   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -28.897  13.495   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   11   25                                                       
CONECT    7    8   26                                                       
CONECT    8    7   28                                                       
CONECT    9   10   29                                                       
CONECT   10    9   30                                                       
CONECT   11    6   34                                                       
CONECT   12   15   27                                                       
CONECT   13   16   31                                                       
CONECT   14   17   33                                                       
CONECT   15   12   44                                                       
CONECT   16   13   45                                                       
CONECT   17   14   48                                                       
CONECT   18   19   47                                                       
CONECT   19   18   74                                                       
CONECT   20   26   27                                                       
CONECT   21   32   66                                                       
CONECT   22   43   67                                                       
CONECT   23   49   50                                                       
CONECT   24   51   52                                                       
CONECT   25    1    6   29   75                                             
CONECT   26    7   20   44                                                  
CONECT   27   12   20   53                                                  
CONECT   28    8   30   31   76                                             
CONECT   29    9   25   45   77                                             
CONECT   30   10   28   45   78                                             
CONECT   31   13   28   44   79                                             
CONECT   32   21   37   68   80                                             
CONECT   33   14   47   54                                                  
CONECT   34   11   55   74                                                  
CONECT   35   39   40   51                                                  
CONECT   36   37   42   56   81                                             
CONECT   37   32   36   69   82                                             
CONECT   38   41   43   57   83                                             
CONECT   39   35   46   49                                                  
CONECT   40   35   50   52                                                  
CONECT   41   38   48   58                                                  
CONECT   42   36   52   68   84                                             
CONECT   43    2    3   22   38                                             
CONECT   44    4   15   26   31                                             
CONECT   45    5   16   29   30                                             
CONECT   46   39                                                            
CONECT   47   18   33                                                       
CONECT   48   17   41                                                       
CONECT   49   23   39                                                       
CONECT   50   23   40                                                       
CONECT   51   24   35                                                       
CONECT   52   24   40   42                                                  
CONECT   53   27                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   36                                                            
CONECT   57   38                                                            
CONECT   58   41                                                            
CONECT   59   71                                                            
CONECT   60   71                                                            
CONECT   61   71                                                            
CONECT   62   72                                                            
CONECT   63   72                                                            
CONECT   64   73                                                            
CONECT   65   73                                                            
CONECT   66   21   72                                                       
CONECT   67   22   73                                                       
CONECT   68   32   42                                                       
CONECT   69   37   71                                                       
CONECT   70   72   73                                                       
CONECT   71   59   60   61   69                                             
CONECT   72   62   63   66   70                                             
CONECT   73   64   65   67   70                                             
CONECT   74   19   34                                                       
CONECT   75   25                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   42                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  180    0
END

Synonyms

Not Available

Molecular Formula

C₄₅H₆₄N₇O₁₈P₃S

Average Mass

1116.02

Monoisotopic Mass

1115.326334736

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-{[(4R)-4-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl]pentanoyl]sulfanyl}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-{[(4R)-4-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC(=O)SCCN=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@@]1([H])CC[C@@]2([H])[C@]3([H])C=CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7-8,20,23-25,28-32,36-38,42,56-57H,6,9-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1

InChI Key

IQGCDPWHEHJEGO-ABDXREKHSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Steroidal glycoside
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Bile acid, alcohol, or derivatives
Oxosteroid
3-oxosteroid
Steroid
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Cyclohexenone
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Cyclic ketone
Thiocarboxylic acid ester
Secondary alcohol
Ketone
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	0.8	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	399 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	288.06 m³·mol⁻¹	ChemAxon
Polarizability	108.66 Å³	ChemAxon
Number of Rings	7	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

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species
Biosynthesis of Ursodeoxycholic Acid (UDCA) and Lithocholic Acid (LCA) (bai operon)		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Bacillus subtilis Pseudomonas stutzeri Mycobacterium tuberculosis Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Mycobacterium tuberculosis CDC1551 Bacillus amyloliquefaciens Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Staphylococcus aureus Haemophilus influenzae Rd KW20 Clostridium perfringens Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Methanoculleus marisnigri Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Shewanella denitrificans OS217 Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Alistipes finegoldii DSM 17242 Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Arcobacter butzleri RM4018 Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Bacteroides caccae Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bacteroides xylanisolvens XB1A Bifidobacterium adolescentis ATCC 15703 Bifidobacterium animalis subsp. lactis Bifidobacterium longum NCC2705 Bifidobacterium thermophilum RBL67 Blautia obeum A2-162 Blautia obeum ATCC 29174 Brevibacillus brevis NBRC 100599 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Clostridium sticklandii Collinsella aerofaciens Coprococcus catus GD/7 Dorea formicigenerans ATCC 27755 Dysgonomonas gadei ATCC BAA-286 Eggerthella lenta DSM 2243 Enterococcus faecalis Enterococcus hirae ATCC 9790 Eubacterium eligens ATCC 27750 Eubacterium rectale ATCC 33656 Eubacterium siraeum 70/3 Geobacter metallireducens Gordonibacter pamelaeae 7-10-1-b Haemophilus parainfluenzae T3T1 Limosilactobacillus fermentum Lactobacillus paracasei Lactobacillus reuteri Megamonas hypermegale Methanobrevibacter smithii Methanobrevibacter smithii ATCC 35061 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Porphyromonas asaccharolytica DSM 20707 Prevotella intermedia Prevotella ruminicola 23 Roseburia hominis A2-183 Ruminococcus bicirculans Ruminococcus champanellensis 18P13 = JCM 17042 Ruminococcus torques L2-14 Streptococcus salivarius lactobacillus vaginalis Pelobacter carbinolicus Spirochaeta thermophila Campylobacter concisus Campylobacter curvus Campylobacter rectus Campylobacter showae Thermus thermophilus Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Moraxella catarrhalis Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Fusobacterium gonidiaformans Fusobacterium periodonticum Fusobacterium ulcerans Syntrophomonas wolfei Desulfovibrio salexigens Desulfovibrio piger Acidithiobacillus ferrooxidans Cytophaga hutchinsonii Capnocytophaga ochracea Capnocytophaga sputigena Rhodopseudomonas palustris Chlorobium phaeobacteroides Leuconostoc mesenteroides Ruminococcus albus Staphylococcus epidermidis Deinococcus radiodurans Streptococcus gordonii Streptococcus oralis Streptococcus sanguinis Streptococcus mutans Streptococcus pyogenes Streptococcus dysgalactiae Streptococcus equinus Streptococcus uberis Enterococcus gallinarum Lancefieldella rimae Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Moorella thermoacetica Clostridium kluyveri Clostridium novyi Weissella confusa Lactobacillus plantarum Lactobacillus gasseri Lactobacillus sakei Lactobacillus amylovorus Lactobacillus coryniformis Listeria monocytogenes Actinomyces viscosus Bifidobacterium angulatum Cellulomonas flavigena Corynebacterium glutamicum Mycobacterium avium Desulfobacterium autotrophicum Methanosphaera stadtmanae Thermotoga neapolitana Xylella fastidiosa Roseobacter denitrificans Bifidobacterium pseudocatenulatum Staphylococcus lugdunensis Acidothermus cellulolyticus Campylobacter upsaliensis Alistipes putredinis Neisseria subflava Staphylococcus saprophyticus Pelobacter propionicus Caldicellulosiruptor bescii Enterococcus avium Eubacterium brachy Thiobacillus denitrificans Helicobacter bilis Enterococcus casseliflavus Eubacterium eligens Eubacterium ramulus Eubacterium ventriosum Sulfurimonas denitrificans Veillonella atypica Veillonella dispar Stenotrophomonas maltophilia Leptotrichia buccalis Actinosynnema mirum Caldicellulosiruptor saccharolyticus Enterococcus cecorum Mitsuokella multacida Enterococcus durans Acidimicrobium ferrooxidans Desulfotomaculum reducens Burkholderia vietnamiensis Holdemania filiformis Sodalis glossinidius Streptococcus peroris Enterobacter cancerogenus Alloprevotella tannerae Streptococcus constellatus Bifidobacterium gallicum Bacillus clausii Bacillus pseudofirmus Methanobrevibacter ruminantium Clostridium methylpentosum Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Peptacetobacter hiranonis Burkholderia cenocepacia Actinomyces urogenitalis Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Leuconostoc kimchii Collinsella stercoris Streptococcus lutetiensis Burkholderia ambifaria Prevotella copri Ilyobacter polytropus Marvinbryantia formatexigens Anaerotruncus colihominis Alicycliphilus denitrificans Desulfovibrio magneticus Shewanella denitrificans Methylocella silvestris Bacteroides massiliensis Escherichia albertii Subdoligranulum variabile Dialister invisus Geobacter bemidjiensis Lactobacillus gastricus Lactobacillus antri Lactobacillus ultunensis Streptococcus pseudopneumoniae Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Bacteroides pyogenes Geobacter lovleyi Streptococcus gallolyticus Syntrophus aciditrophicus Bacteroides intestinalis Bacteroides salanitronis Coprococcus comes Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Alistipes finegoldii Alistipes shahii Bacteroides helcogenes Bacteroides xylanisolvens Bifidobacterium animalis Bifidobacterium catenulatum Blautia obeum Campylobacter coli Campylobacter jejuni Clostridium beijerinckii Dorea formicigenerans Dysgonomonas gadei Enterococcus faecium Enterococcus hirae Gemella sanguinis Haemophilus parainfluenzae Klebsiella variicola Lactobacillus rhamnosus Lactococcus lactis Leuconostoc citreum Odoribacter splanchnicus Porphyromonas asaccharolytica Prevotella ruminicola Streptococcus parasanguinis Streptococcus suis Veillonella parvula Gemella haemolysans Rothia dentocariosa Rothia mucilaginosa Actinomyces graevenitzii Barnesiella intestinihominis Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Atopobium parvulum DSM 20469 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bifidobacterium animalis subsp. lactis AD011 Bradyrhizobium japonicum USDA 110 Campylobacter jejuni subsp. jejuni 81-176 Campylobacter jejuni subsp. doylei 269.97 Campylobacter curvus 525.92 Campylobacter concisus 13826 Capnocytophaga ochracea DSM 7271 Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Clostridium sp. SY8519 Clostridium perfringens SM101 Corynebacterium aurimucosum ATCC 700975 Corynebacterium kroppenstedtii DSM 44385 Cronobacter sakazakii ATCC BAA-894 Cryptobacterium curtum DSM 15641 Delftia acidovorans SPH-1 Dyadobacter fermentans DSM 18053 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Haemophilus influenzae PittGG Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Kocuria rhizophila DC2201 Kytococcus sedentarius DSM 20547 Lactobacillus plantarum WCFS1 Lactobacillus johnsonii NCC 533 Lactobacillus sakei subsp. sakei 23K Lactobacillus brevis ATCC 367 Lactobacillus casei ATCC 334 Lactobacillus reuteri DSM 20016 Lactobacillus amylovorus GRL 1112 Lactobacillus reuteri SD2112 Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris SK11 Lactococcus lactis subsp. cremoris MG1363 Laribacter hongkongensis HLHK9 Leptotrichia buccalis C-1013-b Leuconostoc mesenteroides subsp. mesenteroides ATCC 8293 Lysinibacillus sphaericus C3-41

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038892	3-oxochol-4,6-dien-24-oyl-CoA	3-oxochola-4,6-dien-24-oic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

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
Bacteria/Eubacteria	Firmicutes	2	Human feces; Human

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122706504

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 3-oxochol-4,6-dien-24-oyl-CoA (MMDBc0055408)

MOL for #<Metabolite:0x00007f2af47c9068>

3D MOL for #<Metabolite:0x00007f2af47c9068>

3D SDF for #<Metabolite:0x00007f2af47c9068>

3D-SDF for #<Metabolite:0x00007f2af47c9068>

PDB for #<Metabolite:0x00007f2af47c9068>

3D PDB for #<Metabolite:0x00007f2af47c9068>

SMILES for #<Metabolite:0x00007f2af47c9068>

INCHI for #<Metabolite:0x00007f2af47c9068>

Structure for #<Metabolite:0x00007f2af47c9068>

3D Structure for #<Metabolite:0x00007f2af47c9068>