MiMeDB: Showing metabocard for (25S)-3-oxocholest-4-en-26-oyl-CoA (MMDBc0056395)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-25 04:22:00 UTC

Update Date

2022-08-12 20:09:42 UTC

Metabolite ID

MMDBc0056395

Metabolite Identification

Common Name

(25S)-3-oxocholest-4-en-26-oyl-CoA

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306252206222D          

 77 83  0  0  1  0            999 V2000
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M  CHG  4  29  -1  33  -1  45  -1  46  -1
M  END


  Mrv1652306252206222D          

 77 83  0  0  1  0            999 V2000
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 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
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 39 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 48 57  1  0  0  0  0
 51 57  1  0  0  0  0
 58  2  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 60  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  1  0  0  0
 71 73  1  0  0  0  0
 62 73  1  0  0  0  0
 73 74  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 58 76  1  0  0  0  0
 61 76  1  0  0  0  0
 76 77  1  1  0  0  0
M  CHG  4  29  -1  33  -1  45  -1  46  -1
M  END
> <DATABASE_ID>
MMDBc0056395

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H](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=C(N)N=CN=C12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[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-ZAXAEIALSA-J

> <FORMULA>
C48H72N7O18P3S

> <MOLECULAR_WEIGHT>
1160.12

> <EXACT_MASS>
1159.388934994

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
114.53372137257482

> <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-{[(2S,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

> <JCHEM_LOGP>
0.9575869968520415

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776186

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398224

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
392.01999999999987

> <JCHEM_REFRACTIVITY>
276.3339

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl [(3R)-3-({2-[(2-{[(2S,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                                 25-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-22         0                                  
HETATM    1  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.684  -5.705   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      17.018  -3.395   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      18.352  -4.165   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.685  -3.395   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      21.019  -4.165   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.353  -3.395   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.353  -1.855   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.686  -4.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.020  -3.395   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      26.354  -4.165   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      27.687  -3.395   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      27.687  -1.855   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      29.021  -4.165   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.021  -5.705   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      30.355  -3.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.585  -2.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.125  -4.728   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.689  -2.625   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      33.022  -3.395   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      34.356  -2.625   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      33.586  -1.291   0.000  0.00  0.00           O-1
HETATM   30  O   UNK     0      35.126  -3.958   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      35.690  -1.855   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      37.023  -2.625   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      37.793  -1.291   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0      36.253  -3.958   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      38.357  -3.395   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      39.691  -2.625   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.024  -3.395   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      42.431  -2.768   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      43.462  -3.913   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      42.692  -5.246   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      43.318  -6.653   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      41.185  -4.926   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      40.041  -5.957   0.000  0.00  0.00           O+0
HETATM   44  P   UNK     0      38.576  -5.481   0.000  0.00  0.00           P+0
HETATM   45  O   UNK     0      39.052  -4.016   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      38.100  -6.945   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0      37.112  -5.005   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      44.993  -3.752   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      45.763  -2.418   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      47.269  -2.738   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      47.430  -4.270   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      48.676  -5.175   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      50.083  -4.549   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      48.515  -6.707   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      47.109  -7.333   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      45.863  -6.428   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      46.024  -4.896   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   37   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44                                                            
CONECT   48   39   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   57                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   48   51                                                  
CONECT   58    2   59   76                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   76                                                  
CONECT   62   61   63   73                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   65   72   73                                             
CONECT   72   71                                                            
CONECT   73   71   62   74                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   58   61   77                                             
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  166    0
END

Synonyms

Value	Source
(25S)-3-Oxocholest-4-en-26-oyl-CoA	ChEBI
(25S)-3-Oxocholest-4-en-26-oyl-coenzyme A(4-)	ChEBI

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-{[(2S,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-{[(2S,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

C[C@H](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=C(N)N=CN=C12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[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-ZAXAEIALSA-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
Purine ribonucleoside diphosphate
Steroidal glycoside
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Bile acid, alcohol, or derivatives
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Steroid
Delta-4-steroid
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Purine
Imidazopyrimidine
Aminopyrimidine
Cyclohexenone
Fatty amide
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Phosphoric acid ester
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Carboxamide group
Secondary alcohol
Carbothioic s-ester
Ketone
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Cyclic ketone
Amino acid or derivatives
Oxacycle
Sulfenyl compound
Azacycle
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organosulfur compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Alcohol
Primary amine
Amine
Organonitrogen compound
Organooxygen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl-CoA(4-) (CHEBI:83819 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	0.96	ChemAxon
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	114.53 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
MMDBr0017939	(25S)-3-oxocholest-4-en-26-oate	(25S)-3-oxocholest-4-en-26-oyl-CoA	Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase	Ligation	RHEA	34755880
MMDBr0017940	(25S)-3-oxocholest-4-en-26-oate	(25S)-3-oxocholest-4-en-26-oyl-CoA	Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase	Ligation	RHEA	34755880
MMDBr0025241	(25S)-3-oxocholest-4-en-26-oyl-CoA	3-oxo-cholest-4,24-dien-26-oyl-CoA	Acyl-CoA dehydrogenase FadE27	Dehydrogenation	RHEA	34755880
MMDBr0025800	(25S)-3-oxocholest-4-en-26-oyl-CoA	(25R)-3-Oxocholest-4-en-26-oyl-CoA	Alpha-methylacyl-CoA racemase	Racemization	RHEA	34755880
MMDBr0038905	(25S)-3-oxocholest-4-en-26-oyl-CoA	(25S)-3-oxocholest-4-en-26-oate	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	Actinobacteria	5	Cattle ; 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

34448870

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86290149

PDB ID

Not Available

ChEBI ID

83819

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 (25S)-3-oxocholest-4-en-26-oyl-CoA (MMDBc0056395)

MOL for #<Metabolite:0x00007fe2bc8317f0>

3D MOL for #<Metabolite:0x00007fe2bc8317f0>

3D SDF for #<Metabolite:0x00007fe2bc8317f0>

3D-SDF for #<Metabolite:0x00007fe2bc8317f0>

PDB for #<Metabolite:0x00007fe2bc8317f0>

3D PDB for #<Metabolite:0x00007fe2bc8317f0>

SMILES for #<Metabolite:0x00007fe2bc8317f0>

INCHI for #<Metabolite:0x00007fe2bc8317f0>

Structure for #<Metabolite:0x00007fe2bc8317f0>

3D Structure for #<Metabolite:0x00007fe2bc8317f0>