MiMeDB: Showing metabocard for 12alpha-hydroxy-3-oxocholan-24-oyl-CoA (MMDBc0055166)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:45:14 UTC

Update Date

2025-10-07 16:08:59 UTC

Metabolite ID

MMDBc0055166

Metabolite Identification

Common Name

12alpha-hydroxy-3-oxocholan-24-oyl-CoA

Description

12alpha-hydroxy-3-oxocholan-24-oyl-CoA is a lipid metabolite belonging to the class of CoA esters. There is limited literature available on this specific metabolite, indicating a gap in the understanding of its biological significance and potential roles in metabolic pathways.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221452D          

 87 93  0  0  1  0            999 V2000
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   -8.8290    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  4  55  -1  59  -1  60  -1  61  -1
M  END


  Mrv1652306172221452D          

 87 93  0  0  1  0            999 V2000
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  -13.1491    5.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6066    7.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8148    4.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7837    7.2478    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6320    4.7285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5039    3.8515    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.7594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1058    6.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.3193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5393    7.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3263    5.7035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2476    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5684    5.9550    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
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 24  1  1  6  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 18  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 28 24  1  1  0  0  0
 29 10  1  0  0  0  0
 29 27  1  0  0  0  0
 30 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 20  1  1  0  0  0
 32 19  1  0  0  0  0
 33 13  1  0  0  0  0
 34 11  1  0  0  0  0
 37 31  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 21  1  0  0  0  0
 43 38  1  0  0  0  0
 44  4  1  1  0  0  0
 44 14  1  0  0  0  0
 44 25  1  0  0  0  0
 44 30  1  0  0  0  0
 45  5  1  1  0  0  0
 45 28  1  0  0  0  0
 45 29  1  0  0  0  0
 45 32  1  0  0  0  0
 46 39  1  0  0  0  0
 47 16  1  4  0  0  0
 47 33  2  0  0  0  0
 48 15  1  4  0  0  0
 48 41  2  0  0  0  0
 49 22  2  0  0  0  0
 49 39  1  0  0  0  0
 50 22  1  0  0  0  0
 50 40  2  0  0  0  0
 51 23  2  0  0  0  0
 51 35  1  0  0  0  0
 52 23  1  0  0  0  0
 52 40  1  0  0  0  0
 42 52  1  1  0  0  0
 53 26  2  0  0  0  0
 32 54  1  6  0  0  0
 55 33  1  0  0  0  0
 56 34  2  0  0  0  0
 36 57  1  6  0  0  0
 38 58  1  1  0  0  0
 59 41  1  0  0  0  0
 67 20  1  0  0  0  0
 68 21  1  0  0  0  0
 69 31  1  0  0  0  0
 69 42  1  0  0  0  0
 37 70  1  1  0  0  0
 72 60  1  0  0  0  0
 72 61  1  0  0  0  0
 72 62  2  0  0  0  0
 72 70  1  0  0  0  0
 73 63  1  0  0  0  0
 73 64  2  0  0  0  0
 73 67  1  0  0  0  0
 73 71  1  0  0  0  0
 74 65  1  0  0  0  0
 74 66  2  0  0  0  0
 74 68  1  0  0  0  0
 74 71  1  0  0  0  0
 75 17  1  0  0  0  0
 75 34  1  0  0  0  0
 24 76  1  1  0  0  0
 25 77  1  1  0  0  0
 27 78  1  1  0  0  0
 28 79  1  6  0  0  0
 29 80  1  6  0  0  0
 30 81  1  6  0  0  0
 31 82  1  6  0  0  0
 32 83  1  1  0  0  0
 36 84  1  1  0  0  0
 37 85  1  1  0  0  0
 38 86  1  1  0  0  0
 42 87  1  6  0  0  0
M  CHG  4  55  -1  59  -1  60  -1  61  -1
M  END
> <DATABASE_ID>
MMDBc0055166

> <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])C[C@]([H])(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1

> <INCHI_KEY>
DUXMITADCRRTKI-REQADMJUSA-J

> <FORMULA>
C45H68N7O19P3S

> <MOLECULAR_WEIGHT>
1136.05

> <EXACT_MASS>
1135.352549485

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
110.48338750211731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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)-2-hydroxy-N-{2-[(2-{[(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
-0.02356525574659072

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916867134426782

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201996995015262

> <JCHEM_PKA_STRONGEST_BASIC>
4.1599443424318565

> <JCHEM_POLAR_SURFACE_AREA>
419.2300000000001

> <JCHEM_REFRACTIVITY>
287.6335999999999

> <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]-2-hydroxy-N-{2-[(2-{[(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-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       1.362  -0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.481   3.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.628   4.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.290   1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.594   0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   0.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.690  -0.412   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.262  -0.575   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.843   0.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.631  -2.423   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.686  -1.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.952  10.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.635   5.552   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -30.598  12.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -27.499   7.984   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -23.478  10.674   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.737  -0.786   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.215  -0.202   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.742   9.071   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -25.720  11.761   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -24.204  12.032   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.474   2.699   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -31.237   9.440   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -28.674  10.181   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.949   2.489   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -25.931  10.236   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.054   4.126   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -32.304   8.329   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -8.156  -2.212   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -12.368   1.062   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -31.665  10.919   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0     -29.102  11.661   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -29.015   7.713   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -27.289   9.509   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      12.361   3.385   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -7.792   0.430   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -26.830  12.828   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -15.419   1.484   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -12.003   3.704   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0     -21.885  11.993   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0     -22.107  15.065   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0     -20.460  13.640   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -20.057   7.301   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -19.636  10.352   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -19.167   6.609   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -16.314   7.770   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -21.372   9.037   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -17.160   5.763   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -24.545   9.564   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -23.532  13.418   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -18.321   8.616   0.000  0.00  0.00           O+0
HETATM   72  P   UNK     0     -21.996  13.529   0.000  0.00  0.00           P+0
HETATM   73  P   UNK     0     -19.846   8.827   0.000  0.00  0.00           P+0
HETATM   74  P   UNK     0     -17.741   7.189   0.000  0.00  0.00           P+0
HETATM   75  S   UNK     0      -4.160  -1.418   0.000  0.00  0.00           S+0
HETATM   76  H   UNK     0      -0.164  -0.623   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.329   2.843   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.312   4.655   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.214   2.099   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.782   2.030   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.821   3.749   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -22.598  11.938   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.251  -0.596   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -25.273  13.235   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -24.876  10.647   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -13.529   3.915   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -27.194  11.116   0.000  0.00  0.00           H+0
CONECT    1   24                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   11   24                                                       
CONECT    7    8   25                                                       
CONECT    8    7   27                                                       
CONECT    9   10   28                                                       
CONECT   10    9   29                                                       
CONECT   11    6   34                                                       
CONECT   12   14   26                                                       
CONECT   13   15   33                                                       
CONECT   14   12   44                                                       
CONECT   15   13   48                                                       
CONECT   16   17   47                                                       
CONECT   17   16   75                                                       
CONECT   18   25   26                                                       
CONECT   19   30   32                                                       
CONECT   20   31   67                                                       
CONECT   21   43   68                                                       
CONECT   22   49   50                                                       
CONECT   23   51   52                                                       
CONECT   24    1    6   28   76                                             
CONECT   25    7   18   44   77                                             
CONECT   26   12   18   53                                                  
CONECT   27    8   29   30   78                                             
CONECT   28    9   24   45   79                                             
CONECT   29   10   27   45   80                                             
CONECT   30   19   27   44   81                                             
CONECT   31   20   37   69   82                                             
CONECT   32   19   45   54   83                                             
CONECT   33   13   47   55                                                  
CONECT   34   11   56   75                                                  
CONECT   35   39   40   51                                                  
CONECT   36   37   42   57   84                                             
CONECT   37   31   36   70   85                                             
CONECT   38   41   43   58   86                                             
CONECT   39   35   46   49                                                  
CONECT   40   35   50   52                                                  
CONECT   41   38   48   59                                                  
CONECT   42   36   52   69   87                                             
CONECT   43    2    3   21   38                                             
CONECT   44    4   14   25   30                                             
CONECT   45    5   28   29   32                                             
CONECT   46   39                                                            
CONECT   47   16   33                                                       
CONECT   48   15   41                                                       
CONECT   49   22   39                                                       
CONECT   50   22   40                                                       
CONECT   51   23   35                                                       
CONECT   52   23   40   42                                                  
CONECT   53   26                                                            
CONECT   54   32                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   36                                                            
CONECT   58   38                                                            
CONECT   59   41                                                            
CONECT   60   72                                                            
CONECT   61   72                                                            
CONECT   62   72                                                            
CONECT   63   73                                                            
CONECT   64   73                                                            
CONECT   65   74                                                            
CONECT   66   74                                                            
CONECT   67   20   73                                                       
CONECT   68   21   74                                                       
CONECT   69   31   42                                                       
CONECT   70   37   72                                                       
CONECT   71   73   74                                                       
CONECT   72   60   61   62   70                                             
CONECT   73   63   64   67   71                                             
CONECT   74   65   66   68   71                                             
CONECT   75   17   34                                                       
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   42                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  186    0
END

Synonyms

Value	Source
3-Dehydrodeoxycholoyl-CoA(4-)	ChEBI
3-Ketodeoxycholoyl-CoA(4-)	ChEBI
3-oxo-DC-CoA(4-)	ChEBI
12a-Hydroxy-3-oxocholan-24-oyl-CoA	Generator
12Α-hydroxy-3-oxocholan-24-oyl-CoA	Generator

Molecular Formula

C₄₅H₆₈N₇O₁₉P₃S

Average Mass

1136.05

Monoisotopic Mass

1135.352549485

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)-2-hydroxy-N-{2-[(2-{[(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-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]-2-hydroxy-N-{2-[(2-{[(4R)-4-[(1S,2S,7R,10R,11S,14R,15R,16S)-16-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-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])C[C@]([H])(O)[C@]12C

InChI Identifier

InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1

InChI Key

DUXMITADCRRTKI-REQADMJUSA-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
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-5-beta-steroid
Oxosteroid
Hydroxysteroid
12-hydroxysteroid
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
Cyclic alcohol
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	-0.024	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	419.23 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	287.63 m³·mol⁻¹	ChemAxon
Polarizability	110.48 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

Spectrum Type	Description	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-24	375.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	328.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	794.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	763.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	595.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	122.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2193.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	247.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	291.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	206.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	65.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	157.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	202.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	242.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	266.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	203.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	357.4
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1367.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	916.0

Retention Indices

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

Not Available

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
MMDBr0038888	12alpha-hydroxy-3-oxocholan-24-oyl-CoA	12alpha-hydroxy-3-oxo-5beta-cholan-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 ; Human feces

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

3-OXO-DEOXYCHOLYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126843488

PDB ID

Not Available

ChEBI ID

136701

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 12alpha-hydroxy-3-oxocholan-24-oyl-CoA (MMDBc0055166)

MOL for #<Metabolite:0x00007f9ab6f39de8>

3D MOL for #<Metabolite:0x00007f9ab6f39de8>

3D SDF for #<Metabolite:0x00007f9ab6f39de8>

3D-SDF for #<Metabolite:0x00007f9ab6f39de8>

PDB for #<Metabolite:0x00007f9ab6f39de8>

3D PDB for #<Metabolite:0x00007f9ab6f39de8>

SMILES for #<Metabolite:0x00007f9ab6f39de8>

INCHI for #<Metabolite:0x00007f9ab6f39de8>

Structure for #<Metabolite:0x00007f9ab6f39de8>

3D Structure for #<Metabolite:0x00007f9ab6f39de8>