Showing metabocard for 11Z-Octadecenoyl Coenzyme A (MMDBc0049272)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:27:41 UTC
Update Date2022-09-01 02:16:26 UTC
Metabolite IDMMDBc0049272
Metabolite Identification
Common Name11Z-Octadecenoyl Coenzyme A
Description4-({[({[(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-3,3-dimethyl-N-[2-({2-[(11Z)-octadec-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on 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-3,3-dimethyl-N-[2-({2-[(11Z)-octadec-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fed080eb4e0>


  Mrv1652304302200272D          

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M  END
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3D MOL for #<Metabolite:0x00007fed080eb4e0>

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3D SDF for #<Metabolite:0x00007fed080eb4e0>

  Mrv1652304302200272D          

135137  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0049272

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])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[H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-/t28-,32-,33-,34?,38-/m1/s1

> <INCHI_KEY>
HEJOXXLSCAQQGQ-NPPGZUNGSA-N

> <FORMULA>
C39H68N7O17P3S

> <MOLECULAR_WEIGHT>
1031.99

> <EXACT_MASS>
1031.360525926

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
101.65567508930746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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-3,3-dimethyl-N-[2-({2-[(11Z)-octadec-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
1.387795759639569

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8864429258961048

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191568826489886

> <JCHEM_PKA_STRONGEST_BASIC>
6.4312931947409675

> <JCHEM_POLAR_SURFACE_AREA>
370.60999999999996

> <JCHEM_REFRACTIVITY>
248.0099000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vaccenoyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fed080eb4e0>
Download
PDB for #<Metabolite:0x00007fed080eb4e0>
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      24.430  -3.740   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0      23.096  -4.510   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.096  -6.050   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      24.430  -6.820   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      25.764  -6.050   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      26.455  -4.674   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0      25.072  -4.674   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      27.097  -6.820   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      26.406  -8.197   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0      27.788  -8.197   0.000  0.00  0.00           H+0
HETATM   11  S   UNK     0      28.431  -6.050   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      29.765  -6.820   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      29.765  -8.360   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      31.098  -6.050   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      31.789  -4.674   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      30.407  -4.674   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      32.432  -6.820   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      31.741  -8.197   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      33.123  -8.197   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      33.766  -6.050   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      34.457  -4.674   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      33.074  -4.674   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      35.099  -6.820   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      34.408  -8.197   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      35.790  -8.197   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0      36.433  -6.050   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      37.124  -4.674   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      35.742  -4.674   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      37.767  -6.820   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      37.075  -8.197   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      38.458  -8.197   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      39.100  -6.050   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      39.791  -4.674   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      38.409  -4.674   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      40.434  -6.820   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      39.743  -8.197   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0      41.125  -8.197   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      41.768  -6.050   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      42.459  -4.674   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      41.077  -4.674   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      43.101  -6.820   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      43.101  -8.360   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      44.435  -6.050   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      45.769  -6.820   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      44.435  -4.510   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      43.589  -3.224   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      42.898  -4.421   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      45.769  -3.740   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0      46.615  -5.027   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      47.306  -3.830   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0      45.769  -2.200   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      44.922  -0.914   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      44.231  -2.111   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0      47.102  -1.430   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0      47.949  -2.717   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      48.640  -1.520   0.000  0.00  0.00           H+0
HETATM   57  C   UNK     0      47.102   0.110   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      46.256   1.396   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      45.565   0.199   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0      48.436   0.880   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0      49.206  -0.454   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      49.770   1.650   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      47.666   2.213   0.000  0.00  0.00           H+0
HETATM   64  C   UNK     0      21.762  -6.820   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0      21.071  -8.197   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      22.454  -8.197   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0      20.429  -6.050   0.000  0.00  0.00           C+0
HETATM   68  H   UNK     0      21.120  -4.674   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      19.738  -4.674   0.000  0.00  0.00           H+0
HETATM   70  N   UNK     0      19.095  -6.820   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0      17.761  -6.050   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      17.761  -4.510   0.000  0.00  0.00           O+0
HETATM   73  H   UNK     0      19.095  -3.740   0.000  0.00  0.00           H+0
HETATM   74  C   UNK     0      16.428  -6.820   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0      16.428  -5.280   0.000  0.00  0.00           H+0
HETATM   76  O   UNK     0      15.094  -6.050   0.000  0.00  0.00           O+0
HETATM   77  H   UNK     0      13.554  -6.050   0.000  0.00  0.00           H+0
HETATM   78  C   UNK     0      16.428  -8.360   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.888  -8.360   0.000  0.00  0.00           C+0
HETATM   80  H   UNK     0      14.888  -6.820   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.348  -8.360   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.888  -9.900   0.000  0.00  0.00           H+0
HETATM   83  C   UNK     0      17.968  -8.360   0.000  0.00  0.00           C+0
HETATM   84  H   UNK     0      17.968  -9.900   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      19.508  -8.360   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      17.968  -6.820   0.000  0.00  0.00           H+0
HETATM   87  C   UNK     0      16.428  -9.900   0.000  0.00  0.00           C+0
HETATM   88  H   UNK     0      16.160 -11.417   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      17.418 -11.080   0.000  0.00  0.00           H+0
HETATM   90  O   UNK     0      15.094 -10.670   0.000  0.00  0.00           O+0
HETATM   91  P   UNK     0      15.094 -12.210   0.000  0.00  0.00           P+0
HETATM   92  O   UNK     0      13.554 -12.210   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      16.634 -12.210   0.000  0.00  0.00           O+0
HETATM   94  H   UNK     0      17.348 -13.575   0.000  0.00  0.00           H+0
HETATM   95  O   UNK     0      15.094 -13.750   0.000  0.00  0.00           O+0
HETATM   96  P   UNK     0      13.760 -14.520   0.000  0.00  0.00           P+0
HETATM   97  O   UNK     0      12.990 -13.187   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      14.530 -15.854   0.000  0.00  0.00           O+0
HETATM   99  H   UNK     0      13.760 -17.188   0.000  0.00  0.00           H+0
HETATM  100  O   UNK     0      12.427 -15.290   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      12.427 -16.830   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0      12.628 -18.357   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.648 -15.893   0.000  0.00  0.00           H+0
HETATM  104  C   UNK     0      11.093 -17.600   0.000  0.00  0.00           C+0
HETATM  105  H   UNK     0      11.012 -16.063   0.000  0.00  0.00           H+0
HETATM  106  O   UNK     0      10.932 -19.132   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0       9.426 -19.452   0.000  0.00  0.00           C+0
HETATM  108  H   UNK     0       7.888 -19.533   0.000  0.00  0.00           H+0
HETATM  109  N   UNK     0       8.799 -20.859   0.000  0.00  0.00           N+0
HETATM  110  C   UNK     0       9.569 -22.193   0.000  0.00  0.00           C+0
HETATM  111  H   UNK     0      11.101 -22.354   0.000  0.00  0.00           H+0
HETATM  112  N   UNK     0       8.539 -23.337   0.000  0.00  0.00           N+0
HETATM  113  C   UNK     0       7.132 -22.711   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       5.725 -23.337   0.000  0.00  0.00           C+0
HETATM  115  N   UNK     0       4.479 -22.432   0.000  0.00  0.00           N+0
HETATM  116  C   UNK     0       4.640 -20.900   0.000  0.00  0.00           C+0
HETATM  117  H   UNK     0       3.394 -19.995   0.000  0.00  0.00           H+0
HETATM  118  N   UNK     0       6.047 -20.274   0.000  0.00  0.00           N+0
HETATM  119  C   UNK     0       7.293 -21.179   0.000  0.00  0.00           C+0
HETATM  120  N   UNK     0       5.564 -24.869   0.000  0.00  0.00           N+0
HETATM  121  H   UNK     0       4.157 -25.495   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.810 -25.774   0.000  0.00  0.00           H+0
HETATM  123  C   UNK     0       8.656 -18.119   0.000  0.00  0.00           C+0
HETATM  124  H   UNK     0       8.104 -16.681   0.000  0.00  0.00           H+0
HETATM  125  O   UNK     0       7.124 -17.958   0.000  0.00  0.00           O+0
HETATM  126  H   UNK     0       5.592 -17.801   0.000  0.00  0.00           H+0
HETATM  127  C   UNK     0       9.686 -16.974   0.000  0.00  0.00           C+0
HETATM  128  H   UNK     0      10.006 -18.480   0.000  0.00  0.00           H+0
HETATM  129  O   UNK     0       9.366 -15.468   0.000  0.00  0.00           O+0
HETATM  130  P   UNK     0      10.510 -14.437   0.000  0.00  0.00           P+0
HETATM  131  O   UNK     0      11.541 -15.582   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       9.480 -13.293   0.000  0.00  0.00           O+0
HETATM  133  H   UNK     0       9.956 -11.828   0.000  0.00  0.00           H+0
HETATM  134  O   UNK     0      11.655 -13.407   0.000  0.00  0.00           O+0
HETATM  135  H   UNK     0      10.988 -12.019   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61   62   63                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   60                                                            
CONECT   64    3   65   66   67                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   64   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   71                                                       
CONECT   71   70   72   74                                                  
CONECT   72   71   73                                                       
CONECT   73   72                                                            
CONECT   74   71   75   76   78                                             
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76                                                            
CONECT   78   74   79   83   87                                             
CONECT   79   78   80   81   82                                             
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   79                                                            
CONECT   83   78   84   85   86                                             
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   83                                                            
CONECT   87   78   88   89   90                                             
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   87   91                                                       
CONECT   91   90   92   93   95                                             
CONECT   92   91                                                            
CONECT   93   91   94                                                       
CONECT   94   93                                                            
CONECT   95   91   96                                                       
CONECT   96   95   97   98  100                                             
CONECT   97   96                                                            
CONECT   98   96   99                                                       
CONECT   99   98                                                            
CONECT  100   96  101                                                       
CONECT  101  100  102  103  104                                             
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  101  105  106  127                                             
CONECT  105  104                                                            
CONECT  106  104  107                                                       
CONECT  107  106  108  109  123                                             
CONECT  108  107                                                            
CONECT  109  107  110  119                                                  
CONECT  110  109  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113                                                       
CONECT  113  112  114  119                                                  
CONECT  114  113  115  120                                                  
CONECT  115  114  116                                                       
CONECT  116  115  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116  119                                                       
CONECT  119  118  109  113                                                  
CONECT  120  114  121  122                                                  
CONECT  121  120                                                            
CONECT  122  120                                                            
CONECT  123  107  124  125  127                                             
CONECT  124  123                                                            
CONECT  125  123  126                                                       
CONECT  126  125                                                            
CONECT  127  123  104  128  129                                             
CONECT  128  127                                                            
CONECT  129  127  130                                                       
CONECT  130  129  131  132  134                                             
CONECT  131  130                                                            
CONECT  132  130  133                                                       
CONECT  133  132                                                            
CONECT  134  130  135                                                       
CONECT  135  134                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  274    0
END

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3D PDB for #<Metabolite:0x00007fed080eb4e0>
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SMILES for #<Metabolite:0x00007fed080eb4e0>
[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])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[H])O[H]
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INCHI for #<Metabolite:0x00007fed080eb4e0>
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-/t28-,32-,33-,34?,38-/m1/s1
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Synonyms
ValueSource
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-3,3-dimethyl-N-[2-({2-[(11Z)-octadec-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator
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-3,3-dimethyl-N-[2-({2-[(11Z)-octadec-11-enoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidateGenerator
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-3,3-dimethyl-N-[2-({2-[(11Z)-octadec-11-enoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidGenerator
Molecular FormulaC39H68N7O17P3S
Average Mass1031.99
Monoisotopic Mass1031.360525926
IUPAC Name4-({[({[(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-3,3-dimethyl-N-[2-({2-[(11Z)-octadec-11-enoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
Traditional Namevaccenoyl-coa
CAS Registry NumberNot Available
SMILES
[H]OC(=NC([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])N=C(O[H])C([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])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[H])O[H]
InChI Identifier
InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-/t28-,32-,33-,34?,38-/m1/s1
InChI KeyHEJOXXLSCAQQGQ-NPPGZUNGSA-N