MiMeDB: Showing metabocard for Deoxycholoyl Coenzyme A (MMDBc0048639)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:05:47 UTC

Update Date

2022-09-01 02:14:40 UTC

Metabolite ID

MMDBc0048639

Metabolite Identification

Common Name

Deoxycholoyl Coenzyme A

Description

deoxycholoyl-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 deoxycholoyl-CoA(4-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304302200052D          

145151  0  0  1  0            999 V2000
   10.3585   -2.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6440   -2.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3585   -4.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4855   -2.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4459   -5.9193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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127128  2  0  0  0  0
128129  1  0  0  0  0
128130  1  0  0  0  0
130131  2  0  0  0  0
121131  1  0  0  0  0
125131  1  0  0  0  0
126132  1  0  0  0  0
132133  1  0  0  0  0
132134  1  0  0  0  0
119135  1  0  0  0  0
135136  1  1  0  0  0
135137  1  6  0  0  0
137138  1  0  0  0  0
135139  1  0  0  0  0
116139  1  0  0  0  0
139140  1  1  0  0  0
139141  1  1  0  0  0
141142  1  0  0  0  0
142143  1  0  0  0  0
142144  1  0  0  0  0
142145  2  0  0  0  0
M  CHG  4 106  -1 110  -1 143  -1 144  -1
M  END


  Mrv1652304302200052D          

145151  0  0  1  0            999 V2000
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116113  1  1  0  0  0
116117  1  6  0  0  0
116118  1  0  0  0  0
118119  1  0  0  0  0
119120  1  6  0  0  0
119121  1  1  0  0  0
121122  1  0  0  0  0
122123  1  0  0  0  0
122124  2  0  0  0  0
124125  1  0  0  0  0
125126  2  0  0  0  0
126127  1  0  0  0  0
127128  2  0  0  0  0
128129  1  0  0  0  0
128130  1  0  0  0  0
130131  2  0  0  0  0
121131  1  0  0  0  0
125131  1  0  0  0  0
126132  1  0  0  0  0
132133  1  0  0  0  0
132134  1  0  0  0  0
119135  1  0  0  0  0
135136  1  1  0  0  0
135137  1  6  0  0  0
137138  1  0  0  0  0
135139  1  0  0  0  0
116139  1  0  0  0  0
139140  1  1  0  0  0
139141  1  1  0  0  0
141142  1  0  0  0  0
142143  1  0  0  0  0
142144  1  0  0  0  0
142145  2  0  0  0  0
M  CHG  4 106  -1 110  -1 143  -1 144  -1
M  END
> <DATABASE_ID>
MMDBc0048639

> <DATABASE_NAME>
MIME

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O19P3S/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/h22-32,36-38,42,53-54,57-58H,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-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1

> <INCHI_KEY>
YTGXPYMXYISPEB-SIQRDODDSA-J

> <FORMULA>
C45H70N7O19P3S

> <MOLECULAR_WEIGHT>
1138.07

> <EXACT_MASS>
1137.36819955

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
112.32006822786039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
-1.8670141451479585

> <ALOGPS_LOGS>
-3.03

> <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>
415.4099999999999

> <JCHEM_REFRACTIVITY>
264.2743000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-22         0                                  
HETATM    1  H   UNK     0      19.336  -4.062   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0      18.002  -4.832   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.002  -6.372   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0      19.336  -5.602   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      19.336  -7.142   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      19.336  -8.682   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      20.670  -6.372   0.000  0.00  0.00           N+0
HETATM    8  H   UNK     0      21.440  -5.038   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0      22.003  -7.142   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      21.312  -8.518   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0      22.694  -8.518   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      23.337  -6.372   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      24.028  -4.995   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      22.646  -4.995   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      24.671  -7.142   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.671  -8.682   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      26.004  -6.372   0.000  0.00  0.00           N+0
HETATM   18  H   UNK     0      26.004  -4.832   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      27.338  -7.142   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      26.647  -8.518   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      28.029  -8.518   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      28.672  -6.372   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      29.363  -4.995   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      27.980  -4.995   0.000  0.00  0.00           H+0
HETATM   25  S   UNK     0      30.005  -7.142   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      31.339  -6.372   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      31.339  -4.832   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      32.673  -7.142   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      31.982  -8.518   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      33.364  -8.518   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      34.006  -6.372   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      34.697  -4.995   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      33.315  -4.995   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      35.340  -7.142   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      34.006  -7.912   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      35.340  -8.682   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      33.981  -9.406   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      35.236 -10.218   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      36.589  -9.583   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      36.674  -6.372   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0      35.382  -5.533   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0      36.835  -4.840   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0      36.909  -3.302   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      35.840  -3.665   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      38.341  -4.520   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      39.555  -3.572   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      38.234  -2.984   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      39.111  -5.854   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      39.587  -7.318   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0      40.617  -6.174   0.000  0.00  0.00           C+0
HETATM   51  H   UNK     0      40.141  -4.709   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0      41.648  -5.029   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      42.464  -3.723   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      41.434  -3.504   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0      43.154  -5.349   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      44.694  -5.351   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      44.315  -4.338   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0      43.630  -6.814   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      44.106  -8.279   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0      45.136  -7.134   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      46.571  -6.574   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      45.544  -5.649   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0      45.612  -8.599   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0      46.088 -10.063   0.000  0.00  0.00           H+0
HETATM   65  O   UNK     0      47.119  -8.919   0.000  0.00  0.00           O+0
HETATM   66  H   UNK     0      48.583  -8.443   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0      44.582  -9.743   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      43.766 -11.049   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      44.796 -11.268   0.000  0.00  0.00           H+0
HETATM   70  C   UNK     0      43.075  -9.423   0.000  0.00  0.00           C+0
HETATM   71  H   UNK     0      41.737 -10.185   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      42.583 -10.882   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0      42.600  -7.958   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      41.569  -9.103   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0      40.087  -9.520   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      40.451 -10.161   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      41.071 -10.560   0.000  0.00  0.00           H+0
HETATM   78  C   UNK     0      41.093  -7.638   0.000  0.00  0.00           C+0
HETATM   79  H   UNK     0      42.124  -6.494   0.000  0.00  0.00           H+0
HETATM   80  C   UNK     0      40.063  -8.783   0.000  0.00  0.00           C+0
HETATM   81  H   UNK     0      38.641  -9.375   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      39.229 -10.078   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0      38.556  -8.463   0.000  0.00  0.00           C+0
HETATM   84  H   UNK     0      37.080  -8.900   0.000  0.00  0.00           H+0
HETATM   85  O   UNK     0      37.526  -9.607   0.000  0.00  0.00           O+0
HETATM   86  H   UNK     0      37.299 -11.130   0.000  0.00  0.00           H+0
HETATM   87  C   UNK     0      38.081  -6.998   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      36.936  -8.028   0.000  0.00  0.00           C+0
HETATM   89  H   UNK     0      36.057  -6.764   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      35.594  -7.273   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      35.399  -7.933   0.000  0.00  0.00           H+0
HETATM   92  C   UNK     0      16.669  -7.142   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      15.899  -5.808   0.000  0.00  0.00           C+0
HETATM   94  H   UNK     0      17.232  -5.038   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      15.129  -4.474   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      14.565  -6.578   0.000  0.00  0.00           H+0
HETATM   97  C   UNK     0      17.439  -8.475   0.000  0.00  0.00           C+0
HETATM   98  H   UNK     0      16.105  -9.245   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      18.209  -9.809   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      18.772  -7.705   0.000  0.00  0.00           H+0
HETATM  101  C   UNK     0      15.335  -7.912   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0      14.246  -9.001   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      16.822  -8.310   0.000  0.00  0.00           H+0
HETATM  104  O   UNK     0      14.001  -7.142   0.000  0.00  0.00           O+0
HETATM  105  P   UNK     0      12.667  -7.912   0.000  0.00  0.00           P+0
HETATM  106  O   UNK     0      11.897  -6.578   0.000  0.00  0.00           O-1
HETATM  107  O   UNK     0      13.437  -9.245   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      11.334  -8.682   0.000  0.00  0.00           O+0
HETATM  109  P   UNK     0      10.000  -7.912   0.000  0.00  0.00           P+0
HETATM  110  O   UNK     0      10.770  -6.578   0.000  0.00  0.00           O-1
HETATM  111  O   UNK     0       9.230  -9.245   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       8.666  -7.142   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0       7.333  -7.912   0.000  0.00  0.00           C+0
HETATM  114  H   UNK     0       6.642  -9.288   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.024  -9.288   0.000  0.00  0.00           H+0
HETATM  116  C   UNK     0       5.999  -7.142   0.000  0.00  0.00           C+0
HETATM  117  H   UNK     0       7.291  -6.303   0.000  0.00  0.00           H+0
HETATM  118  O   UNK     0       4.592  -7.768   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0       3.562  -6.624   0.000  0.00  0.00           C+0
HETATM  120  H   UNK     0       2.723  -5.332   0.000  0.00  0.00           H+0
HETATM  121  N   UNK     0       2.030  -6.784   0.000  0.00  0.00           N+0
HETATM  122  C   UNK     0       1.260  -8.118   0.000  0.00  0.00           C+0
HETATM  123  H   UNK     0       1.887  -9.525   0.000  0.00  0.00           H+0
HETATM  124  N   UNK     0      -0.246  -7.798   0.000  0.00  0.00           N+0
HETATM  125  C   UNK     0      -0.407  -6.266   0.000  0.00  0.00           C+0
HETATM  126  C   UNK     0      -1.653  -5.361   0.000  0.00  0.00           C+0
HETATM  127  N   UNK     0      -1.492  -3.830   0.000  0.00  0.00           N+0
HETATM  128  C   UNK     0      -0.085  -3.203   0.000  0.00  0.00           C+0
HETATM  129  H   UNK     0       0.076  -1.672   0.000  0.00  0.00           H+0
HETATM  130  N   UNK     0       1.161  -4.108   0.000  0.00  0.00           N+0
HETATM  131  C   UNK     0       1.000  -5.640   0.000  0.00  0.00           C+0
HETATM  132  N   UNK     0      -3.060  -5.988   0.000  0.00  0.00           N+0
HETATM  133  H   UNK     0      -4.306  -5.082   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.221  -7.519   0.000  0.00  0.00           H+0
HETATM  135  C   UNK     0       4.332  -5.290   0.000  0.00  0.00           C+0
HETATM  136  H   UNK     0       5.301  -4.093   0.000  0.00  0.00           H+0
HETATM  137  O   UNK     0       3.705  -3.883   0.000  0.00  0.00           O+0
HETATM  138  H   UNK     0       3.075  -2.478   0.000  0.00  0.00           H+0
HETATM  139  C   UNK     0       5.838  -5.610   0.000  0.00  0.00           C+0
HETATM  140  H   UNK     0       4.694  -6.640   0.000  0.00  0.00           H+0
HETATM  141  O   UNK     0       6.983  -4.580   0.000  0.00  0.00           O+0
HETATM  142  P   UNK     0       8.447  -5.055   0.000  0.00  0.00           P+0
HETATM  143  O   UNK     0       7.971  -6.520   0.000  0.00  0.00           O-1
HETATM  144  O   UNK     0       8.923  -3.591   0.000  0.00  0.00           O-1
HETATM  145  O   UNK     0       9.912  -5.531   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   92                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   34   41   42   87                                             
CONECT   41   40                                                            
CONECT   42   40   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49   50   87                                             
CONECT   49   48                                                            
CONECT   50   48   51   52   78                                             
CONECT   51   50                                                            
CONECT   52   50   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   59   60   73                                             
CONECT   59   58                                                            
CONECT   60   58   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60   64   65   67                                             
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   63   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70   58   74   78                                             
CONECT   74   73   75   76   77                                             
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   74                                                            
CONECT   78   73   50   79   80                                             
CONECT   79   78                                                            
CONECT   80   78   81   82   83                                             
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   80   84   85   87                                             
CONECT   84   83                                                            
CONECT   85   83   86                                                       
CONECT   86   85                                                            
CONECT   87   83   40   48   88                                             
CONECT   88   87   89   90   91                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88                                                            
CONECT   92    3   93   97  101                                             
CONECT   93   92   94   95   96                                             
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   93                                                            
CONECT   97   92   98   99  100                                             
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   97                                                            
CONECT  101   92  102  103  104                                             
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  101  105                                                       
CONECT  105  104  106  107  108                                             
CONECT  106  105                                                            
CONECT  107  105                                                            
CONECT  108  105  109                                                       
CONECT  109  108  110  111  112                                             
CONECT  110  109                                                            
CONECT  111  109                                                            
CONECT  112  109  113                                                       
CONECT  113  112  114  115  116                                             
CONECT  114  113                                                            
CONECT  115  113                                                            
CONECT  116  113  117  118  139                                             
CONECT  117  116                                                            
CONECT  118  116  119                                                       
CONECT  119  118  120  121  135                                             
CONECT  120  119                                                            
CONECT  121  119  122  131                                                  
CONECT  122  121  123  124                                                  
CONECT  123  122                                                            
CONECT  124  122  125                                                       
CONECT  125  124  126  131                                                  
CONECT  126  125  127  132                                                  
CONECT  127  126  128                                                       
CONECT  128  127  129  130                                                  
CONECT  129  128                                                            
CONECT  130  128  131                                                       
CONECT  131  130  121  125                                                  
CONECT  132  126  133  134                                                  
CONECT  133  132                                                            
CONECT  134  132                                                            
CONECT  135  119  136  137  139                                             
CONECT  136  135                                                            
CONECT  137  135  138                                                       
CONECT  138  137                                                            
CONECT  139  135  116  140  141                                             
CONECT  140  139                                                            
CONECT  141  139  142                                                       
CONECT  142  141  143  144  145                                             
CONECT  143  142                                                            
CONECT  144  142                                                            
CONECT  145  142                                                            
MASTER        0    0    0    0    0    0    0    0  145    0  302    0
END

Synonyms

Value	Source
Deoxycholoyl-CoA	ChEBI
Deoxycholoyl-CoA tetraanion	ChEBI
Deoxycholoyl-coenzyme A(4-)	ChEBI
Deoxycholyl-CoA(4-)	ChEBI
Deoxycholyl-coenzyme A(4-)	ChEBI

Molecular Formula

C₄₅H₇₀N₇O₁₉P₃S

Average Mass

1138.07

Monoisotopic Mass

1137.36819955

IUPAC Name

(3R)-3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate

Traditional Name

(3R)-3-({2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O

InChI Identifier

InChI=1S/C45H74N7O19P3S/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/h22-32,36-38,42,53-54,57-58H,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-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1

InChI Key

YTGXPYMXYISPEB-SIQRDODDSA-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
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
Steroid
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
N-glycosyl compound
Glycosyl compound
Beta amino acid or derivatives
Monosaccharide phosphate
Organic pyrophosphate
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Alkyl phosphate
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Fatty amide
Phosphoric acid ester
Pyrimidine
Heteroaromatic compound
Imidazole
Cyclic alcohol
Azole
Tetrahydrofuran
Carbothioic s-ester
Secondary carboxylic acid amide
Carboxamide group
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organopnictogen compound
Amine
Alcohol
Carbonyl group
Organic oxygen compound
Primary amine
Organosulfur compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

acyl-CoA(4-) (CHEBI:58810 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.13 g/L	ALOGPS
logP	2.23	ALOGPS
logP	-1.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	415.41 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	264.27 m³·mol⁻¹	ChemAxon
Polarizability	112.32 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)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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	Data Source	Reference
MMDBr0004106	Deoxycholoyl Coenzyme A	Taurodeoxycholic acid	bile acid CoA:amino acid N-acyltransferase	VMH	10884298 11980911
MMDBr0004107	Deoxycholoyl Coenzyme A	Taurodeoxycholic acid	bile acid CoA:amino acid N-acyltransferase	VMH	10884298 11980911
MMDBr0004321	Deoxycholic acid	Deoxycholoyl Coenzyme A	Not Available	VMH	6639941
MMDBr0004322	Deoxycholic acid	Deoxycholoyl Coenzyme A	solute carrier family 27 (fatty acid transporter), member 5	VMH	6639941

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human ; Human feces
Bacteria	Actinobacteria	1

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

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

26331374

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46224560

PDB ID

Not Available

ChEBI ID

58810

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simion FA, Fleischer B, Fleischer S: Subcellular distribution of cholic acid:coenzyme a ligase and deoxycholic acid:Coenzyme a ligase activities in rat liver. Biochemistry. 1983 Oct 11;22(21):5029-34. doi: 10.1021/bi00290a023. [PubMed:6639941 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]
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 Deoxycholoyl Coenzyme A (MMDBc0048639)

MOL for #<Metabolite:0x00007fdb2662e9f0>

3D MOL for #<Metabolite:0x00007fdb2662e9f0>

3D SDF for #<Metabolite:0x00007fdb2662e9f0>

3D-SDF for #<Metabolite:0x00007fdb2662e9f0>

PDB for #<Metabolite:0x00007fdb2662e9f0>

3D PDB for #<Metabolite:0x00007fdb2662e9f0>

SMILES for #<Metabolite:0x00007fdb2662e9f0>

INCHI for #<Metabolite:0x00007fdb2662e9f0>

Structure for #<Metabolite:0x00007fdb2662e9f0>

3D Structure for #<Metabolite:0x00007fdb2662e9f0>