MiMeDB: Showing metabocard for 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA (MMDBc0055642)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:01:05 UTC

Update Date

2025-10-07 16:09:15 UTC

Metabolite ID

MMDBc0055642

Metabolite Identification

Common Name

7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA

Description

7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA is a cholesterol derivative belonging to the class of steroid metabolites. There is limited literature available on this specific metabolite, indicating that further research may be needed to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222012D          

 88 94  0  0  1  0            999 V2000
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M  CHG  4  56  -1  60  -1  61  -1  62  -1
M  END


  Mrv1652306172222012D          

 88 94  0  0  1  0            999 V2000
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   -8.7397    4.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4493    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1930    3.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -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
    0.1146    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    2.5190    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
    3.4024    3.4151    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
    2.5615    1.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871    1.0511    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
  9  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 23  1  1  6  0  0  0
 23  6  1  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26  7  1  0  0  0  0
 26 23  1  1  0  0  0
 27  8  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  1  0  0  0  0
 30 19  1  1  0  0  0
 31 18  1  0  0  0  0
 32 11  1  0  0  0  0
 33  9  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 34 29  1  0  0  0  0
 37 30  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 20  1  0  0  0  0
 43 38  1  0  0  0  0
 44  4  1  1  0  0  0
 44 12  1  0  0  0  0
 44 24  1  0  0  0  0
 44 28  1  0  0  0  0
 45  5  1  1  0  0  0
 45 26  1  0  0  0  0
 45 27  1  0  0  0  0
 45 31  1  0  0  0  0
 46 39  1  0  0  0  0
 47 14  1  4  0  0  0
 47 32  2  0  0  0  0
 48 13  1  4  0  0  0
 48 41  2  0  0  0  0
 49 21  2  0  0  0  0
 49 39  1  0  0  0  0
 50 21  1  0  0  0  0
 50 40  2  0  0  0  0
 51 22  2  0  0  0  0
 51 35  1  0  0  0  0
 52 22  1  0  0  0  0
 52 40  1  0  0  0  0
 42 52  1  1  0  0  0
 53 25  2  0  0  0  0
 29 54  1  6  0  0  0
 31 55  1  1  0  0  0
 56 32  1  0  0  0  0
 57 33  2  0  0  0  0
 36 58  1  6  0  0  0
 38 59  1  1  0  0  0
 60 41  1  0  0  0  0
 68 19  1  0  0  0  0
 69 20  1  0  0  0  0
 70 30  1  0  0  0  0
 70 42  1  0  0  0  0
 37 71  1  1  0  0  0
 73 61  1  0  0  0  0
 73 62  1  0  0  0  0
 73 63  2  0  0  0  0
 73 71  1  0  0  0  0
 74 64  1  0  0  0  0
 74 65  2  0  0  0  0
 74 68  1  0  0  0  0
 74 72  1  0  0  0  0
 75 66  1  0  0  0  0
 75 67  2  0  0  0  0
 75 69  1  0  0  0  0
 75 72  1  0  0  0  0
 76 15  1  0  0  0  0
 76 33  1  0  0  0  0
 23 77  1  1  0  0  0
 26 78  1  6  0  0  0
 27 79  1  6  0  0  0
 28 80  1  6  0  0  0
 29 81  1  1  0  0  0
 30 82  1  6  0  0  0
 31 83  1  1  0  0  0
 34 84  1  1  0  0  0
 36 85  1  1  0  0  0
 37 86  1  1  0  0  0
 38 87  1  1  0  0  0
 42 88  1  6  0  0  0
M  CHG  4  56  -1  60  -1  61  -1  62  -1
M  END
> <DATABASE_ID>
MMDBc0055642

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1

> <INCHI_KEY>
KJGXHAKCKWIECY-FMNMLSRDSA-J

> <FORMULA>
C45H66N7O20P3S

> <MOLECULAR_WEIGHT>
1150.04

> <EXACT_MASS>
1149.331814041

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
111.75894271723342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_LOGP>
-1.3781643877465921

> <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>
439.46000000000004

> <JCHEM_REFRACTIVITY>
290.05279999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-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       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       1.298   3.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.573   4.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.690  -0.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.262  -0.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.843   0.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.631  -2.423   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.686  -1.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.344   5.197   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -21.952  10.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.635   5.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -30.598  12.029   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -27.499   7.984   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.828   4.926   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.478  10.674   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.737  -0.786   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.215  -0.202   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.305   3.478   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       4.835   6.104   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.792   0.430   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      -3.795   1.225   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -26.830  12.828   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -15.419   1.484   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -12.003   3.704   0.000  0.00  0.00           O-1
HETATM   61  O   UNK     0     -21.885  11.993   0.000  0.00  0.00           O-1
HETATM   62  O   UNK     0     -22.107  15.065   0.000  0.00  0.00           O-1
HETATM   63  O   UNK     0     -20.460  13.640   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -20.057   7.301   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -19.636  10.352   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -19.167   6.609   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -16.314   7.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -21.372   9.037   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -17.160   5.763   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -24.545   9.564   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -23.532  13.418   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -18.321   8.616   0.000  0.00  0.00           O+0
HETATM   73  P   UNK     0     -21.996  13.529   0.000  0.00  0.00           P+0
HETATM   74  P   UNK     0     -19.846   8.827   0.000  0.00  0.00           P+0
HETATM   75  P   UNK     0     -17.741   7.189   0.000  0.00  0.00           P+0
HETATM   76  S   UNK     0      -4.160  -1.418   0.000  0.00  0.00           S+0
HETATM   77  H   UNK     0      -0.164  -0.623   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.214   2.099   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.158   4.702   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.821   3.749   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.351   6.375   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       4.782   2.030   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.576   1.962   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -25.273  13.235   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -24.876  10.647   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -13.529   3.915   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0     -27.194  11.116   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6    9   23                                                       
CONECT    7    8   26                                                       
CONECT    8    7   27                                                       
CONECT    9    6   33                                                       
CONECT   10   12   25                                                       
CONECT   11   13   32                                                       
CONECT   12   10   44                                                       
CONECT   13   11   48                                                       
CONECT   14   15   47                                                       
CONECT   15   14   76                                                       
CONECT   16   24   25                                                       
CONECT   17   24   29                                                       
CONECT   18   28   31                                                       
CONECT   19   30   68                                                       
CONECT   20   43   69                                                       
CONECT   21   49   50                                                       
CONECT   22   51   52                                                       
CONECT   23    1    6   26   77                                             
CONECT   24   16   17   44                                                  
CONECT   25   10   16   53                                                  
CONECT   26    7   23   45   78                                             
CONECT   27    8   34   45   79                                             
CONECT   28   18   34   44   80                                             
CONECT   29   17   34   54   81                                             
CONECT   30   19   37   70   82                                             
CONECT   31   18   45   55   83                                             
CONECT   32   11   47   56                                                  
CONECT   33    9   57   76                                                  
CONECT   34   27   28   29   84                                             
CONECT   35   39   40   51                                                  
CONECT   36   37   42   58   85                                             
CONECT   37   30   36   71   86                                             
CONECT   38   41   43   59   87                                             
CONECT   39   35   46   49                                                  
CONECT   40   35   50   52                                                  
CONECT   41   38   48   60                                                  
CONECT   42   36   52   70   88                                             
CONECT   43    2    3   20   38                                             
CONECT   44    4   12   24   28                                             
CONECT   45    5   26   27   31                                             
CONECT   46   39                                                            
CONECT   47   14   32                                                       
CONECT   48   13   41                                                       
CONECT   49   21   39                                                       
CONECT   50   21   40                                                       
CONECT   51   22   35                                                       
CONECT   52   22   40   42                                                  
CONECT   53   25                                                            
CONECT   54   29                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   36                                                            
CONECT   59   38                                                            
CONECT   60   41                                                            
CONECT   61   73                                                            
CONECT   62   73                                                            
CONECT   63   73                                                            
CONECT   64   74                                                            
CONECT   65   74                                                            
CONECT   66   75                                                            
CONECT   67   75                                                            
CONECT   68   19   74                                                       
CONECT   69   20   75                                                       
CONECT   70   30   42                                                       
CONECT   71   37   73                                                       
CONECT   72   74   75                                                       
CONECT   73   61   62   63   71                                             
CONECT   74   64   65   68   72                                             
CONECT   75   66   67   69   72                                             
CONECT   76   15   33                                                       
CONECT   77   23                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   34                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   42                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  188    0
END

Synonyms

Value	Source
7alpha,12alpha-Dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4-)	ChEBI
7a,12a-Dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4-)	Generator
7Α,12α-dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4-)	Generator
7a,12a-Dihydroxy-3-oxochol-4-en-24-oyl-CoA	Generator
7Α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoA	Generator

Molecular Formula

C₄₅H₆₆N₇O₂₀P₃S

Average Mass

1150.04

Monoisotopic Mass

1149.331814041

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C

InChI Identifier

InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1

InChI Key

KJGXHAKCKWIECY-FMNMLSRDSA-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 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Steroidal glycoside
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxo-delta-4-steroid
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
Delta-4-steroid
Steroid
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Cyclohexenone
Imidolactam
Alkyl phosphate
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Phosphoric acid ester
Azole
Cyclic alcohol
Imidazole
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Ketone
Carbothioic s-ester
Cyclic ketone
Thiocarboxylic acid ester
Amino acid or derivatives
Organoheterocyclic compound
Oxacycle
Thiocarboxylic acid or derivatives
Sulfenyl compound
Carboximidic acid
Azacycle
Carboximidic acid derivative
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary amine
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organosulfur compound
Amine
Alcohol
Hydrocarbon derivative
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	-1.4	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	439.46 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	290.05 m³·mol⁻¹	ChemAxon
Polarizability	111.76 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)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

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

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

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
MMDBr0038899	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA	7alpha,12alpha-dihydroxy-3-oxochol-4-en-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	1	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

58163581

KEGG Compound ID

Not Available

BioCyc ID

3-OXO-DELTA4-CHOLYL-COA

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121596240

PDB ID

Not Available

ChEBI ID

132977

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA (MMDBc0055642)

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Structure for #<Metabolite:0x0000564f9fcca9f8>

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