MiMeDB: Showing metabocard for (2E)-Hexadecenoyl-CoA (MMDBc0029746)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:39:55 UTC

Update Date

2024-04-30 19:41:40 UTC

Metabolite ID

MMDBc0029746

Metabolite Identification

Common Name

(2E)-Hexadecenoyl-CoA

Description

(2E)-Hexadecenoyl-CoA is an intermediate in fatty acid metabolism, the substrate of the enzyme enoyl-CoA hydratase [EC:4.2.1.17]. It is also the substrate of the enzyme trans-2-enoyl-CoA reductase [EC:1.3.1.38], in fatty acid elongation. (PMID: 1278159 , KEGG)

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221921022D          

 72 74  0  0  1  0            999 V2000
    0.5558   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2425   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5925   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8439   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1686   31.1962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4175   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2373   34.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1307   24.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5042   31.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1320   24.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   23.1917    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0355   29.1227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.1396   27.8965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.9744   27.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9873   24.0167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8768   29.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8576   30.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   24.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9925   31.2394    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
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 49 35  1  0  0  0  0
 57 22  1  0  0  0  0
 58 23  1  0  0  0  0
 59 26  1  0  0  0  0
 59 36  1  0  0  0  0
 31 60  1  1  0  0  0
 62 50  1  0  0  0  0
 62 51  1  0  0  0  0
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 63 53  1  0  0  0  0
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 64 55  1  0  0  0  0
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 65 21  1  0  0  0  0
 65 28  1  0  0  0  0
 66 16  1  0  0  0  0
 67 17  1  0  0  0  0
 26 68  1  6  0  0  0
 30 69  1  1  0  0  0
 31 70  1  1  0  0  0
 32 71  1  6  0  0  0
 36 72  1  6  0  0  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END


  Mrv1652305221921022D          

 72 74  0  0  1  0            999 V2000
    0.5558   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2425   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5925   25.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7005   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1294   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8439   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5584   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5596   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7018   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609   29.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4175   26.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7323   31.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0917   32.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2754   30.2042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8452   24.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2728   24.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3974   32.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5811   30.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2728   25.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4016   30.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1320   24.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   23.1917    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0355   29.1227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.1396   27.8965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.2590   27.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9570   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3070   27.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2006   29.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1320   27.3167    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9873   24.0167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8439   25.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3186   29.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8768   29.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.8576   30.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7031   24.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9925   31.2394    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
  6  5  1  0  0  0  0
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 64 56  2  0  0  0  0
 64 58  1  0  0  0  0
 64 61  1  0  0  0  0
 65 21  1  0  0  0  0
 65 28  1  0  0  0  0
 66 16  1  0  0  0  0
 67 17  1  0  0  0  0
 26 68  1  6  0  0  0
 30 69  1  1  0  0  0
 31 70  1  1  0  0  0
 32 71  1  6  0  0  0
 36 72  1  6  0  0  0
M  CHG  4  45  -1  49  -1  50  -1  51  -1
M  END
> <DATABASE_ID>
MMDBc0029746

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(\[H])C(=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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1

> <INCHI_KEY>
JUPAQFRKPHPXLD-MSHHSVQMSA-J

> <FORMULA>
C37H60N7O17P3S

> <MOLECULAR_WEIGHT>
999.895

> <EXACT_MASS>
999.297923755

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
97.62958228543455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[2-({2-[(2E)-hexadec-2-enoylsulfanyl]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>
3.66

> <JCHEM_LOGP>
0.8294662018520407

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761855

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
374.95

> <JCHEM_REFRACTIVITY>
233.25440000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[2-({2-[(2E)-hexadec-2-enoylsulfanyl]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                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       1.037  44.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.919  47.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.839  47.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.371  45.601   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.705  44.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.038  45.601   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.372  44.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.706  45.601   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.039  44.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.373  45.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.707  44.831   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.041  45.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.374  44.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.708  45.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.042  44.831   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.375  45.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.709  44.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.045  45.601   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.378  44.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.044  44.831   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.710  45.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      38.380  55.611   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.379  48.681   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.167  59.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.238  60.973   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.714  56.381   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.711  44.831   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.043  45.601   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.675  61.491   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.151  56.899   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      41.121  55.755   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.379  45.601   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      45.082  62.118   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.514  59.960   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.046  44.831   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.381  58.233   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.379  47.141   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      45.243  63.649   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      26.377  45.601   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      31.712  45.601   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      46.328  61.213   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      44.760  59.055   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      42.268  62.118   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      42.008  59.640   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      27.711  43.291   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      21.043  47.141   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      43.683  56.738   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      35.713  44.831   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      33.046  43.291   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      39.266  54.362   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      41.327  52.073   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      39.152  52.187   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      37.817  51.967   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      36.277  54.635   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      37.253  50.991   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      34.173  50.991   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      38.380  54.071   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      35.713  49.451   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      39.875  57.913   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      41.441  54.248   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      35.713  52.531   0.000  0.00  0.00           O+0
HETATM   62  P   UNK     0      40.297  53.218   0.000  0.00  0.00           P+0
HETATM   63  P   UNK     0      37.047  53.301   0.000  0.00  0.00           P+0
HETATM   64  P   UNK     0      35.713  50.991   0.000  0.00  0.00           P+0
HETATM   65  S   UNK     0      22.376  44.831   0.000  0.00  0.00           S+0
HETATM   66  H   UNK     0      18.375  47.141   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      19.709  43.291   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      39.795  54.843   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      42.703  55.461   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      40.801  57.261   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      33.046  46.371   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      42.919  58.313   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                                                       
CONECT    8    7    9                                                       
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   16                                                       
CONECT   16   15   17   66                                                  
CONECT   17   16   28   67                                                  
CONECT   18   19   27                                                       
CONECT   19   18   40                                                       
CONECT   20   21   39                                                       
CONECT   21   20   65                                                       
CONECT   22   26   57                                                       
CONECT   23   37   58                                                       
CONECT   24   41   42                                                       
CONECT   25   43   44                                                       
CONECT   26   22   31   59   68                                             
CONECT   27   18   39   45                                                  
CONECT   28   17   46   65                                                  
CONECT   29   33   34   43                                                  
CONECT   30   31   36   47   69                                             
CONECT   31   26   30   60   70                                             
CONECT   32   35   37   48   71                                             
CONECT   33   29   38   41                                                  
CONECT   34   29   42   44                                                  
CONECT   35   32   40   49                                                  
CONECT   36   30   44   59   72                                             
CONECT   37    2    3   23   32                                             
CONECT   38   33                                                            
CONECT   39   20   27                                                       
CONECT   40   19   35                                                       
CONECT   41   24   33                                                       
CONECT   42   24   34                                                       
CONECT   43   25   29                                                       
CONECT   44   25   34   36                                                  
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   30                                                            
CONECT   48   32                                                            
CONECT   49   35                                                            
CONECT   50   62                                                            
CONECT   51   62                                                            
CONECT   52   62                                                            
CONECT   53   63                                                            
CONECT   54   63                                                            
CONECT   55   64                                                            
CONECT   56   64                                                            
CONECT   57   22   63                                                       
CONECT   58   23   64                                                       
CONECT   59   26   36                                                       
CONECT   60   31   62                                                       
CONECT   61   63   64                                                       
CONECT   62   50   51   52   60                                             
CONECT   63   53   54   57   61                                             
CONECT   64   55   56   58   61                                             
CONECT   65   21   28                                                       
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   26                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

Synonyms

Value	Source
(e)-C16:1 N-14-CoA	ChEBI
(e)-Hexadec-2-enoyl-CoA tetraanion	ChEBI
(e)-Hexadec-2-enoyl-coenzyme A tetraanion	ChEBI
(e)-Hexadec-2-enoyl-coenzyme A(4-)	ChEBI
trans-2-Hexadecenoyl-CoA(4-)	ChEBI
trans-2-Hexadecenoyl-coenzyme A tetraanion	ChEBI
trans-2-Hexadecenoyl-coenzyme A(4-)	ChEBI
trans-C16:1 N-14-CoA	ChEBI
trans-Hexadec-2-enoyl-CoA(4-)	ChEBI
(2E)-Hexadecenoyl-coenzyme A	HMDB
trans-2-Hexadecenoyl-CoA	HMDB
trans-2-Hexadecenoyl-coenzyme A	HMDB

Molecular Formula

C₃₇H₆₀N₇O₁₇P₃S

Average Mass

999.895

Monoisotopic Mass

999.297923755

IUPAC Name

(3R)-3-{[2-({2-[(2E)-hexadec-2-enoylsulfanyl]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-[(2E)-hexadec-2-enoylsulfanyl]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

4460-95-1

SMILES

[H]\C(CCCCCCCCCCCCC)=C(\[H])C(=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/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b17-16+/t26-,30-,31-,32+,36-/m1/s1

InChI Key

JUPAQFRKPHPXLD-MSHHSVQMSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl 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 2-enoyl 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
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
N-acyl-amine
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Sulfenyl compound
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:61526 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.54 g/L	ALOGPS
logP	3.66	ALOGPS
logP	0.83	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	374.95 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	233.25 m³·mol⁻¹	ChemAxon
Polarizability	97.63 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zfr-9000000100-a1fa399e8b9a0f5a7be2	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-9105020007-451c96f9724068202e5a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-8915200100-0a7f3c9c09ea57c0b387	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3000000009-b59c42d14785cf69a6d0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-6090200005-6be90b350179fc9c49c0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01si-9700110000-b7c4f7cab1d1a272cd4b	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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
MMDBr0000198	Palmityl-CoA	Hydrogen peroxide	acyl-CoA oxidase 1, palmitoyl	VMH	7876265 8159712
MMDBr0000416	L-Carnitine	Trans-Hexadec-2-Enoyl Carnitine	carnitine palmitoyltransferase 1A (liver)	VMH	30371894
MMDBr0000418	Trans-Hexadec-2-Enoyl Carnitine	L-Carnitine	carnitine palmitoyltransferase 2	VMH	30371894
MMDBr0001153	(2E)-Hexadecenoyl-CoA	Octanoyl-CoA	acyl-CoA dehydrogenase, C-4 to C-12 straight chain	VMH	30371894
MMDBr0002506	Palmityl-CoA	(2E)-Hexadecenoyl-CoA	mitochondrial trans-2-enoyl-CoA reductase	VMH	12654921
MMDBr0002507	Palmityl-CoA	(2E)-Hexadecenoyl-CoA	acyl-CoA dehydrogenase, long chain	VMH	17603022 1774065 3597357 6240978 7876265
MMDBr0002673	(2E)-Hexadecenoyl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	8012501 8188243
MMDBr0002674	(2E)-Hexadecenoyl-CoA	(S)-3-Hydroxyhexadecanoyl-CoA	enoyl CoA hydratase, short chain, 1, mitochondrial	VMH	8012501 8188243
MMDBr0002872	Cholesterol	Cholest-5-En-3Beta-Yl (9Z-Hexadecenoate)	sterol O-acyltransferase 1	VMH	2760547 7822296 9242919
MMDBr0002891	Glycerol 3-phosphate	LPA(16:1(9Z)/0:0)	1-acylglycerol-3-phosphate O-acyltransferase 6	VMH	12573444 17170135 17389595
MMDBr0002896	Palmitoleic acid	(2E)-Hexadecenoyl-CoA	Not Available	VMH	8584017
MMDBr0002897	Palmitoleic acid	(2E)-Hexadecenoyl-CoA	Not Available	VMH	8584017
MMDBr0007697	(2E)-Hexadecenoyl-CoA	Palmityl-CoA	Not Available	VMH	30371894
MMDBr0007762	(S)-3-Hydroxyhexadecanoyl-CoA	(2E)-Hexadecenoyl-CoA	Not Available	VMH	30371894
MMDBr0010052	Palmityl-CoA	(2E)-Hexadecenoyl-CoA	acyl-CoA dehydrogenase family, member 9	VMH	30371894

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	Proteobacteria	140	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	105	Pig ; Human feces; Human ; Human urine; Human mucosa	Metabolic reconstruction
Bacteria	Actinobacteria	55	Human feces; Human ; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Bacteroidetes	11	Human feces; Human	Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	2	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	1		Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	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

FDB023264

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD0-2117

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45479321

PDB ID

Not Available

ChEBI ID

61526

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Hinsch W, Klages C, Seubert W: On the mechanism of malonyl-CoA-independent fatty-acid synthesis. Different properties of the mitochondrial chain elongation and enoylCoA reductase in various tissues. Eur J Biochem. 1976 Apr 15;64(1):45-55. doi: 10.1111/j.1432-1033.1976.tb10273.x. [PubMed:1278159 ]

Showing metabocard for (2E)-Hexadecenoyl-CoA (MMDBc0029746)

MOL for #<Metabolite:0x00007fdb359ba740>

3D MOL for #<Metabolite:0x00007fdb359ba740>

3D SDF for #<Metabolite:0x00007fdb359ba740>

3D-SDF for #<Metabolite:0x00007fdb359ba740>

PDB for #<Metabolite:0x00007fdb359ba740>

3D PDB for #<Metabolite:0x00007fdb359ba740>

SMILES for #<Metabolite:0x00007fdb359ba740>

INCHI for #<Metabolite:0x00007fdb359ba740>

Structure for #<Metabolite:0x00007fdb359ba740>

3D Structure for #<Metabolite:0x00007fdb359ba740>