MiMeDB: Showing metabocard for 3-oxo-(11Z)-hexadecenoyl-CoA (MMDBc0055399)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 19:51:06 UTC

Update Date

2025-10-07 16:09:06 UTC

Metabolite ID

MMDBc0055399

Metabolite Identification

Common Name

3-oxo-(11Z)-hexadecenoyl-CoA

Description

3-oxo-(11Z)-hexadecenoyl-CoA is a fatty acyl-CoA derivative, belonging to the class of acyl-CoA thioesters. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172221512D          

 73 75  0  0  1  0            999 V2000
    0.6844   24.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3051   21.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751   21.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   23.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   23.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   22.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   22.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   21.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   21.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   21.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   21.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   20.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9942   21.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225   21.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387   21.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1803   20.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   21.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3132   25.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7687   21.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   21.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6051   28.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3618   20.8861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4018   28.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1198   26.9873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4901   21.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0034   20.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9976   25.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7315   26.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7202   21.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9403   26.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
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  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
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 37 32  1  0  0  0  0
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 30 48  1  6  0  0  0
 32 49  1  6  0  0  0
 50 35  1  0  0  0  0
 58 21  1  0  0  0  0
 59 22  1  0  0  0  0
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 60 36  1  0  0  0  0
 31 61  1  1  0  0  0
 63 51  1  0  0  0  0
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 63 53  2  0  0  0  0
 63 61  1  0  0  0  0
 64 54  1  0  0  0  0
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 64 58  1  0  0  0  0
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 65 59  1  0  0  0  0
 65 62  1  0  0  0  0
 66 19  1  0  0  0  0
 66 28  1  0  0  0  0
 67  7  1  0  0  0  0
 68  8  1  0  0  0  0
 26 69  1  6  0  0  0
 30 70  1  1  0  0  0
 31 71  1  1  0  0  0
 32 72  1  6  0  0  0
 36 73  1  6  0  0  0
M  CHG  4  46  -1  50  -1  51  -1  52  -1
M  END


  Mrv1652306172221512D          

 73 75  0  0  1  0            999 V2000
    0.6844   24.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3051   21.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751   21.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3132   25.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6184   22.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7729   27.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 63 52  1  0  0  0  0
 63 53  2  0  0  0  0
 63 61  1  0  0  0  0
 64 54  1  0  0  0  0
 64 55  2  0  0  0  0
 64 58  1  0  0  0  0
 64 62  1  0  0  0  0
 65 56  1  0  0  0  0
 65 57  2  0  0  0  0
 65 59  1  0  0  0  0
 65 62  1  0  0  0  0
 66 19  1  0  0  0  0
 66 28  1  0  0  0  0
 67  7  1  0  0  0  0
 68  8  1  0  0  0  0
 26 69  1  6  0  0  0
 30 70  1  1  0  0  0
 31 71  1  1  0  0  0
 32 72  1  6  0  0  0
 36 73  1  6  0  0  0
M  CHG  4  46  -1  50  -1  51  -1  52  -1
M  END
> <DATABASE_ID>
MMDBc0055399

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)CC(=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

> <INCHI_IDENTIFIER>
InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b8-7-/t26-,30-,31-,32+,36-/m1/s1

> <INCHI_KEY>
LGTVDWICXIBIOI-UBPKJMQESA-J

> <FORMULA>
C37H58N7O18P3S

> <MOLECULAR_WEIGHT>
1013.89

> <EXACT_MASS>
1013.279384543

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
97.35806272395565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <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-3,3-dimethyl-N-{2-[(2-{[(11Z)-3-oxohexadec-11-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanecarboximidate

> <JCHEM_LOGP>
1.2037667075609728

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8916023308455228

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8196398768215625

> <JCHEM_PKA_STRONGEST_BASIC>
4.158013163671497

> <JCHEM_POLAR_SURFACE_AREA>
399.00000000000006

> <JCHEM_REFRACTIVITY>
258.35830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-{2-[(2-{[(11Z)-3-oxohexadec-11-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.278  46.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.836  40.269   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.794  40.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.038  44.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.399  44.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.639  42.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.076  42.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.315  40.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.118  39.679   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.319  40.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.517  39.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.954  39.817   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.152  38.849   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.589  39.402   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.829  40.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.806  39.817   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.003  38.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.733  39.679   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.536  40.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.464  40.509   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.585  48.253   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.554  42.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.909  51.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.241  53.106   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.266  41.477   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.022  48.806   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.368  39.264   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.901  41.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.730  53.238   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.510  48.939   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.314  47.969   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.075  38.987   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.217  53.638   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.332  51.750   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.638  38.434   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.957  50.376   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.315  40.509   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      36.614  55.126   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      15.171  40.232   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      20.440  39.402   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      37.307  52.550   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      35.422  50.663   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      33.437  54.076   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      32.794  51.669   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       7.505  42.998   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.129  37.743   0.000  0.00  0.00           O-1
HETATM   47  O   UNK     0      10.140  42.583   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      33.998  48.542   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      24.273  38.019   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.399  36.913   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      29.265  46.882   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      30.945  44.300   0.000  0.00  0.00           O-1
HETATM   53  O   UNK     0      28.815  44.751   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      27.461  44.741   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      26.355  47.616   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      26.752  43.865   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      23.710  44.344   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      28.345  46.732   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      24.992  42.583   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      30.419  50.294   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      31.396  46.431   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      25.471  45.626   0.000  0.00  0.00           O+0
HETATM   63  P   UNK     0      30.105  45.591   0.000  0.00  0.00           P+0
HETATM   64  P   UNK     0      26.908  46.179   0.000  0.00  0.00           P+0
HETATM   65  P   UNK     0      25.231  44.104   0.000  0.00  0.00           P+0
HETATM   66  S   UNK     0      11.099  40.094   0.000  0.00  0.00           S+0
HETATM   67  H   UNK     0      -3.274  43.136   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.753  40.094   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      29.862  47.275   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      32.832  47.433   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      31.232  49.507   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      21.878  39.955   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      33.489  50.217   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   37                                                            
CONECT    3   37                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   67                                                  
CONECT    8    7    9   68                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   25                                                       
CONECT   16   17   27                                                       
CONECT   17   16   40                                                       
CONECT   18   19   39                                                       
CONECT   19   18   66                                                       
CONECT   20   25   28                                                       
CONECT   21   26   58                                                       
CONECT   22   37   59                                                       
CONECT   23   41   42                                                       
CONECT   24   43   44                                                       
CONECT   25   15   20   45                                                  
CONECT   26   21   31   60   69                                             
CONECT   27   16   39   46                                                  
CONECT   28   20   47   66                                                  
CONECT   29   33   34   43                                                  
CONECT   30   31   36   48   70                                             
CONECT   31   26   30   61   71                                             
CONECT   32   35   37   49   72                                             
CONECT   33   29   38   41                                                  
CONECT   34   29   42   44                                                  
CONECT   35   32   40   50                                                  
CONECT   36   30   44   60   73                                             
CONECT   37    2    3   22   32                                             
CONECT   38   33                                                            
CONECT   39   18   27                                                       
CONECT   40   17   35                                                       
CONECT   41   23   33                                                       
CONECT   42   23   34                                                       
CONECT   43   24   29                                                       
CONECT   44   24   34   36                                                  
CONECT   45   25                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   30                                                            
CONECT   49   32                                                            
CONECT   50   35                                                            
CONECT   51   63                                                            
CONECT   52   63                                                            
CONECT   53   63                                                            
CONECT   54   64                                                            
CONECT   55   64                                                            
CONECT   56   65                                                            
CONECT   57   65                                                            
CONECT   58   21   64                                                       
CONECT   59   22   65                                                       
CONECT   60   26   36                                                       
CONECT   61   31   63                                                       
CONECT   62   64   65                                                       
CONECT   63   51   52   53   61                                             
CONECT   64   54   55   58   62                                             
CONECT   65   56   57   59   62                                             
CONECT   66   19   28                                                       
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69   26                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   36                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END

Synonyms

Value	Source
(11Z)-3-Oxohexadecenoyl-coenzyme A(4-)	ChEBI
3-oxo-(11Z)-Hexadecenoyl-CoA	ChEBI

Molecular Formula

C₃₇H₅₈N₇O₁₈P₃S

Average Mass

1013.89

Monoisotopic Mass

1013.279384543

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-3,3-dimethyl-N-{2-[(2-{[(11Z)-3-oxohexadec-11-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanecarboximidate

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-3,3-dimethyl-N-{2-[(2-{[(11Z)-3-oxohexadec-11-enoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)CC(=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

InChI Identifier

InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-4/b8-7-/t26-,30-,31-,32+,36-/m1/s1

InChI Key

LGTVDWICXIBIOI-UBPKJMQESA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 3-oxoacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Alkyl phosphate
N-acyl-amine
1,3-dicarbonyl compound
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Monosaccharide
Imidolactam
Phosphoric acid ester
Fatty amide
Tetrahydrofuran
Heteroaromatic compound
Azole
Imidazole
Carboxamide group
Ketone
Carbothioic s-ester
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monounsaturated fatty acyl-CoA(4-) (CHEBI:79021 )
3-oxo-fatty acyl-CoA(4-) (CHEBI:79021 )
(11Z)-Delta(11)-fatty acyl-CoA(4-) (CHEBI:79021 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	1.2	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	399 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	258.36 m³·mol⁻¹	ChemAxon
Polarizability	97.36 Å³	ChemAxon
Number of Rings	3	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

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-24	546.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	195.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	758.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	695.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	687.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	128.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	3376.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	315.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	263.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	339.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	52.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	161.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	213.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	14.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	261.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	229.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	373.0
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1289.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	1225.3

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038891	3-oxo-(11Z)-hexadecenoyl-CoA	3-Oxo-(11Z)-hexadecenoic acid	Thioesterase TesA	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34448527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86289728

PDB ID

Not Available

ChEBI ID

79021

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 3-oxo-(11Z)-hexadecenoyl-CoA (MMDBc0055399)

MOL for #<Metabolite:0x00007f9ab8fdf0c0>

3D MOL for #<Metabolite:0x00007f9ab8fdf0c0>

3D SDF for #<Metabolite:0x00007f9ab8fdf0c0>

3D-SDF for #<Metabolite:0x00007f9ab8fdf0c0>

PDB for #<Metabolite:0x00007f9ab8fdf0c0>

3D PDB for #<Metabolite:0x00007f9ab8fdf0c0>

SMILES for #<Metabolite:0x00007f9ab8fdf0c0>

INCHI for #<Metabolite:0x00007f9ab8fdf0c0>

Structure for #<Metabolite:0x00007f9ab8fdf0c0>

3D Structure for #<Metabolite:0x00007f9ab8fdf0c0>