MiMeDB: Showing metabocard for (25R)-3-Oxocholest-4-en-26-oyl-CoA (MMDBc0057102)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-10-17 17:52:10 UTC

Update Date

2022-10-17 17:52:10 UTC

Metabolite ID

MMDBc0057102

Metabolite Identification

Common Name

(25R)-3-Oxocholest-4-en-26-oyl-CoA

Description

(25R)-3-oxocholest-4-en-26-oyl-CoA 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 (25R)-3-oxocholest-4-en-26-oyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310172219522D          

 82 88  0  0  1  0            999 V2000
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M  CHG  4  72  -1  74  -1  80  -1  81  -1
M  END


  Mrv1652310172219522D          

 82 88  0  0  1  0            999 V2000
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   -6.8624  -12.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374  -11.5669    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.4663  -12.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2913  -11.5669    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  -10.1085  -13.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9155  -13.6859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2510  -14.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4954  -14.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6669  -14.8733    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4739  -14.7018    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.8599  -15.0449    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.8384  -15.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
 42 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 41 57  1  0  0  0  0
 55 58  1  1  0  0  0
 54 59  1  6  0  0  0
 49 60  2  0  0  0  0
 46 61  1  6  0  0  0
 45 62  1  1  0  0  0
 42 63  1  6  0  0  0
 41 64  1  1  0  0  0
 40 65  1  6  0  0  0
 40 66  1  6  0  0  0
 28 67  2  0  0  0  0
 24 68  2  0  0  0  0
 23 69  1  6  0  0  0
 21 70  1  0  0  0  0
 18 71  2  0  0  0  0
 18 72  1  0  0  0  0
 16 73  2  0  0  0  0
 16 74  1  0  0  0  0
 13 75  1  0  0  0  0
 75 76  1  0  0  0  0
  1 76  1  0  0  0  0
 76 77  1  1  0  0  0
 75 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  2  0  0  0  0
M  CHG  4  72  -1  74  -1  80  -1  81  -1
M  END
> <DATABASE_ID>
MMDBc0057102

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1

> <INCHI_KEY>
QHTNQHCVKNUPEI-BKUXIBRWSA-J

> <FORMULA>
C48H72N7O18P3S

> <MOLECULAR_WEIGHT>
1160.12

> <EXACT_MASS>
1159.388934994

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
116.93735403752407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl {[(3R)-3-({2-[(2-{[(2R,6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphono]oxy}phosphonate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
0.9575869968520415

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
392.02

> <JCHEM_REFRACTIVITY>
276.33389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl [(3R)-3-({2-[(2-{[(2R,6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphono]oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-OCT-22         0                                  
HETATM    1  C   UNK     0     -21.146 -24.213   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -22.677 -24.052   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -23.447 -22.719   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.953 -23.039   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.984 -21.894   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0     -25.508 -20.430   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0     -24.002 -20.110   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0     -22.971 -21.254   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0     -27.490 -22.215   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0     -25.114 -24.570   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -23.708 -25.197   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -20.115 -23.069   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -18.708 -23.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.375 -22.925   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -16.041 -23.695   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0     -14.707 -22.925   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0     -13.373 -22.155   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0     -12.040 -22.925   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0     -10.706 -23.695   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.372 -22.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.039 -23.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.809 -25.029   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.705 -24.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.371 -23.695   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -4.038 -24.465   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.704 -23.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.370 -24.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.037 -23.695   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.297 -24.465   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.631 -23.695   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.964 -24.465   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0       5.298 -23.695   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0       6.632 -24.465   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.632 -26.005   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.965 -23.695   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.965 -22.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.299 -24.465   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.633 -23.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.966 -24.465   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.300 -23.695   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.634 -24.465   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.041 -23.839   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.517 -22.374   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.023 -22.054   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.053 -23.198   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.560 -22.878   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.036 -21.414   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.542 -21.093   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.572 -22.238   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.096 -23.703   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.590 -24.023   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.114 -25.487   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.608 -25.808   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.577 -24.663   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.071 -24.983   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.301 -26.317   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.795 -25.997   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      17.547 -23.519   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      18.102 -26.128   0.000  0.00  0.00           H+0
HETATM   60  O   UNK     0      25.079 -21.918   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      19.529 -21.734   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0      20.084 -24.343   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0      14.896 -22.808   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      15.967 -25.235   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0      13.300 -22.155   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0      13.300 -25.235   0.000  0.00  0.00           H+0
HETATM   67  O   UNK     0      -0.037 -22.155   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -5.371 -22.155   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -6.705 -26.005   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -7.269 -22.362   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -12.810 -24.259   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -11.270 -21.592   0.000  0.00  0.00           O-1
HETATM   73  O   UNK     0     -13.937 -24.259   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -15.477 -21.592   0.000  0.00  0.00           O-1
HETATM   75  C   UNK     0     -18.869 -25.227   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -20.376 -25.547   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -21.002 -26.954   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -17.725 -26.257   0.000  0.00  0.00           O+0
HETATM   79  P   UNK     0     -18.045 -27.764   0.000  0.00  0.00           P+0
HETATM   80  O   UNK     0     -19.551 -27.443   0.000  0.00  0.00           O-1
HETATM   81  O   UNK     0     -16.539 -28.084   0.000  0.00  0.00           O-1
HETATM   82  O   UNK     0     -18.365 -29.270   0.000  0.00  0.00           O+0
CONECT    1    2   12   76                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    5                                                            
CONECT   10    4   11                                                       
CONECT   11   10    2                                                       
CONECT   12    1   13                                                       
CONECT   13   12   14   75                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   73   74                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   71   72                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   70                                             
CONECT   22   21                                                            
CONECT   23   21   24   69                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   67                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   65   66                                             
CONECT   41   40   42   57   64                                             
CONECT   42   41   43   55   63                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   54   62                                             
CONECT   46   45   47   51   61                                             
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   60                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   45   55   59                                             
CONECT   55   54   42   56   58                                             
CONECT   56   55   57                                                       
CONECT   57   56   41                                                       
CONECT   58   55                                                            
CONECT   59   54                                                            
CONECT   60   49                                                            
CONECT   61   46                                                            
CONECT   62   45                                                            
CONECT   63   42                                                            
CONECT   64   41                                                            
CONECT   65   40                                                            
CONECT   66   40                                                            
CONECT   67   28                                                            
CONECT   68   24                                                            
CONECT   69   23                                                            
CONECT   70   21                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   13   76   78                                                  
CONECT   76   75    1   77                                                  
CONECT   77   76                                                            
CONECT   78   75   79                                                       
CONECT   79   78   80   81   82                                             
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   79                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  176    0
END

Synonyms

Not Available

Molecular Formula

C₄₈H₇₂N₇O₁₈P₃S

Average Mass

1160.12

Monoisotopic Mass

1159.388934994

IUPAC Name

[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl {[(3R)-3-({2-[(2-{[(2R,6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphono]oxy}phosphonate

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl [(3R)-3-({2-[(2-{[(2R,6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl phosphono]oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1

InChI Key

QHTNQHCVKNUPEI-BKUXIBRWSA-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
3-oxo-delta-4-steroid
Steroid
Delta-4-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

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	3.81	ALOGPS
logP	0.96	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	392.02 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	276.33 m³·mol⁻¹	ChemAxon
Polarizability	116.94 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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

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

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122706645

PDB ID

Not Available

ChEBI ID

Not Available

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 (25R)-3-Oxocholest-4-en-26-oyl-CoA (MMDBc0057102)

MOL for #<Metabolite:0x00007fed147e9100>

3D MOL for #<Metabolite:0x00007fed147e9100>

3D SDF for #<Metabolite:0x00007fed147e9100>

3D-SDF for #<Metabolite:0x00007fed147e9100>

PDB for #<Metabolite:0x00007fed147e9100>

3D PDB for #<Metabolite:0x00007fed147e9100>

SMILES for #<Metabolite:0x00007fed147e9100>

INCHI for #<Metabolite:0x00007fed147e9100>

Structure for #<Metabolite:0x00007fed147e9100>

3D Structure for #<Metabolite:0x00007fed147e9100>