MiMeDB: Showing metabocard for lithocholoyl-CoA (MMDBc0054716)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-06 16:36:12 UTC

Update Date

2022-08-12 20:09:03 UTC

Metabolite ID

MMDBc0054716

Metabolite Identification

Common Name

lithocholoyl-CoA

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303231706572D          

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    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 51 53  1  6  0  0  0
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 61  2  1  1  0  0  0
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 67 69  1  0  0  0  0
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 71 72  1  1  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  6  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 71 79  1  0  0  0  0
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 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 61 85  1  0  0  0  0
 65 85  1  0  0  0  0
 85 86  1  1  0  0  0
M  CHG  4  13  -1  18  -1  58  -1  59  -1
M  END


  Mrv1652303231706572D          

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    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4852   -2.4209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 44 50  1  0  0  0  0
 39 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  6  0  0  0
 51 54  1  0  0  0  0
 36 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  2  0  0  0  0
 61  2  1  1  0  0  0
 61 62  1  6  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  1  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  1  0  0  0
 74 76  1  6  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 71 79  1  0  0  0  0
 79 80  1  1  0  0  0
 79 81  1  0  0  0  0
 67 81  1  0  0  0  0
 81 82  1  6  0  0  0
 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 61 85  1  0  0  0  0
 65 85  1  0  0  0  0
 85 86  1  1  0  0  0
M  CHG  4  13  -1  18  -1  58  -1  59  -1
M  END
> <DATABASE_ID>
MMDBc0054716

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1

> <INCHI_KEY>
MHVCMYOMCROIEL-FYYKUXHTSA-J

> <FORMULA>
C45H70N7O18P3S

> <MOLECULAR_WEIGHT>
1122.07

> <EXACT_MASS>
1121.37328493

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
111.29066430762198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
0.9997450095867525

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916867134427706

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201996995015364

> <JCHEM_PKA_STRONGEST_BASIC>
4.15994434243339

> <JCHEM_POLAR_SURFACE_AREA>
402.15999999999997

> <JCHEM_REFRACTIVITY>
287.1462

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       3.837  -7.079   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.206  -5.231   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.159  -7.873   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.630  -8.878   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -4.155  -8.668   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -4.736  -7.241   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.791  -6.025   0.000  0.00  0.00           O-1
HETATM   14  C   UNK     0      -6.261  -7.031   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.842  -5.604   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -8.367  -5.393   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -8.947  -3.967   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.002  -2.751   0.000  0.00  0.00           O-1
HETATM   19  C   UNK     0     -10.473  -3.756   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -9.893  -5.183   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0     -11.418  -4.972   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -11.053  -2.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.480  -2.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.627  -1.750   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.634  -0.903   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -13.159  -0.693   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0     -13.740   0.734   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0     -15.166   0.153   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.313   1.314   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -14.320   2.160   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0     -15.845   2.371   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0     -16.056   0.845   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -15.635   3.896   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -17.371   2.582   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -17.951   4.008   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.477   4.219   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0     -18.596   5.482   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0     -20.544   3.108   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -21.930   3.780   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0     -23.193   4.660   0.000  0.00  0.00           H+0
HETATM   41  N   UNK     0     -23.288   3.054   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0     -23.498   1.528   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -25.014   1.257   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -25.740   2.615   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -27.236   2.984   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0     -28.303   1.874   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0     -27.664   4.463   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0     -26.597   5.574   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -25.101   5.205   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0     -24.673   3.726   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -21.719   5.306   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0     -21.272   6.779   0.000  0.00  0.00           H+0
HETATM   53  O   UNK     0     -22.829   6.373   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -20.203   5.577   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0     -20.875   4.191   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0     -19.531   6.962   0.000  0.00  0.00           O+0
HETATM   57  P   UNK     0     -17.995   7.074   0.000  0.00  0.00           P+0
HETATM   58  O   UNK     0     -17.884   5.538   0.000  0.00  0.00           O-1
HETATM   59  O   UNK     0     -18.106   8.610   0.000  0.00  0.00           O-1
HETATM   60  O   UNK     0     -16.459   7.185   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   63  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0       8.313  -1.800   0.000  0.00  0.00           H+0
HETATM   69  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   72  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   73  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0      15.839  -4.519   0.000  0.00  0.00           H+0
HETATM   76  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   82  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   61                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   54                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41   51                                             
CONECT   40   39                                                            
CONECT   41   39   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   41   44                                                  
CONECT   51   39   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   36   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57                                                            
CONECT   61    2   62   63   85                                             
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67   85                                             
CONECT   66   65                                                            
CONECT   67   65   68   69   81                                             
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73   79                                             
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75   76   77                                             
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77   74   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   71   80   81                                             
CONECT   80   79                                                            
CONECT   81   79   67   82   83                                             
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   61   65   86                                             
CONECT   86   85                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  184    0
END

Synonyms

Value	Source
Lithocholoyl-CoA(4-)	HMDB
Lithocholoyl-coenzyme A(4-)	HMDB
Lithocholyl-coenzyme A(4-)	HMDB

Molecular Formula

C₄₅H₇₀N₇O₁₈P₃S

Average Mass

1122.07

Monoisotopic Mass

1121.37328493

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1

InChI Key

MHVCMYOMCROIEL-FYYKUXHTSA-J

Chemical Taxonomy

Description

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic molecular entity (CHEBI:87438 )
acyl-CoA(4-) (CHEBI:87438 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	3.25	ALOGPS
logP	1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	402.16 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	287.15 m³·mol⁻¹	ChemAxon
Polarizability	111.29 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

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

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

HMDB62740

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91828269

PDB ID

Not Available

ChEBI ID

87438

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 lithocholoyl-CoA (MMDBc0054716)

MOL for #<Metabolite:0x00007fecaddf21d0>

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3D PDB for #<Metabolite:0x00007fecaddf21d0>

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Structure for #<Metabolite:0x00007fecaddf21d0>

3D Structure for #<Metabolite:0x00007fecaddf21d0>