MiMeDB: Showing metabocard for 3-oxocholan-24-oyl-CoA (MMDBc0055413)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:51:28 UTC

Update Date

2022-08-12 20:09:22 UTC

Metabolite ID

MMDBc0055413

Metabolite Identification

Common Name

3-oxocholan-24-oyl-CoA

Description

3-oxocholan-24-oyl-CoA, also known as 3-ketolithocholoyl-CoA(4-) or 3-oxo-LC-CoA(4-), 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. Based on a literature review very few articles have been published on 3-oxocholan-24-oyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221512D          

 85 91  0  0  1  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8569    4.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END


  Mrv1652306172221512D          

 85 91  0  0  1  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1505    9.2284    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3591    7.1155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -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
    5.6390    0.4125    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  1  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  1  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
 26 76  1  6  0  0  0
 28 77  1  6  0  0  0
 29 78  1  1  0  0  0
 30 79  1  1  0  0  0
 31 80  1  1  0  0  0
 32 81  1  6  0  0  0
 36 82  1  1  0  0  0
 37 83  1  1  0  0  0
 38 84  1  1  0  0  0
 42 85  1  6  0  0  0
M  CHG  4  54  -1  58  -1  59  -1  60  -1
M  END
> <DATABASE_ID>
MMDBc0055413

> <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])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C45H72N7O18P3S/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/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1

> <INCHI_KEY>
URZYEVFFDFMJGU-BEVXJUHISA-J

> <FORMULA>
C45H68N7O18P3S

> <MOLECULAR_WEIGHT>
1120.05

> <EXACT_MASS>
1119.357634865

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
109.79337476026053

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

> <JCHEM_LOGP>
1.2072458112534177

> <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>
4.159944342433391

> <JCHEM_POLAR_SURFACE_AREA>
399.00000000000006

> <JCHEM_REFRACTIVITY>
286.11809999999997

> <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,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-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      10.526   0.770   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.509  -1.043   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.411   1.514   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.978   1.583   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.017  -0.136   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0     -24.695  15.532   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -27.622  16.055   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -26.538  13.671   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -13.792  10.267   0.000  0.00  0.00           H+0
HETATM   85  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   76                                             
CONECT   27   12   20   53                                                  
CONECT   28    8   30   31   77                                             
CONECT   29    9   25   45   78                                             
CONECT   30   10   28   45   79                                             
CONECT   31   13   28   44   80                                             
CONECT   32   21   37   68   81                                             
CONECT   33   14   47   54                                                  
CONECT   34   11   55   74                                                  
CONECT   35   39   40   51                                                  
CONECT   36   37   42   56   82                                             
CONECT   37   32   36   69   83                                             
CONECT   38   41   43   57   84                                             
CONECT   39   35   46   49                                                  
CONECT   40   35   50   52                                                  
CONECT   41   38   48   58                                                  
CONECT   42   36   52   68   85                                             
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   26                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   42                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  182    0
END

Synonyms

Value	Source
3-Dehydrolithocholoyl-CoA(4-)	ChEBI
3-Ketolithocholoyl-CoA(4-)	ChEBI
3-oxo-LC-CoA(4-)	ChEBI
3-oxo-Lithocholyl-CoA(4-)	ChEBI

Molecular Formula

C₄₅H₆₈N₇O₁₈P₃S

Average Mass

1120.05

Monoisotopic Mass

1119.357634865

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,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-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,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-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])CC[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C45H72N7O18P3S/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/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1

InChI Key

URZYEVFFDFMJGU-BEVXJUHISA-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
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-oxo-5-beta-steroid
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
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	1.21	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	286.12 m³·mol⁻¹	ChemAxon
Polarizability	109.79 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

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0015077	3-oxocholan-24-oyl-CoA	3-oxochol-4-en-24-oyl-CoA	3-dehydro-bile acid delta(4,6)-reductase	Reduction	RHEA	34755880
MMDBr0016613	lithocholoyl-CoA	3-oxocholan-24-oyl-CoA	3alpha-hydroxy bile acid-CoA-ester 3-dehydrogenase 1/3	Dehydrogenation	RHEA	34755880
MMDBr0038893	3-oxocholan-24-oyl-CoA	dehydrolithocholate	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	Firmicutes	2	Human feces; Human

Exposure Sources

Source Type	Source Sub-type	Species	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

CPD-18823

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126843490

PDB ID

Not Available

ChEBI ID

136703

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 3-oxocholan-24-oyl-CoA (MMDBc0055413)

MOL for #<Metabolite:0x000055c79c5807c8>

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3D PDB for #<Metabolite:0x000055c79c5807c8>

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Structure for #<Metabolite:0x000055c79c5807c8>

3D Structure for #<Metabolite:0x000055c79c5807c8>