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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:24 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0002992

Secondary Accession Numbers

HMDB02992

Metabolite Identification

Common Name

S-2-Octenoyl CoA

Description

S-2-Octenoyl coenzyme A is an intermediate metabolite of fatty acid metabolism. Mitochondrial beta-oxidation of saturated acyl-CoA esters proceeds by a repeated cycle of four concerted reactions: flavoprotein-linked dehydrogenation, hydration, NAD-linked dehydrogenation and thiolysis. The three chain-length-specific acyl-CoA dehydrogenases which catalyse the first dehydrogenation step are linked to the respiratory chain by the electron-transferring flavoprotein (ETF) and ETF: ubiquinone oxidoreductase (ETF: QO). The second dehydrogenation step is catalysed by two chain-length-specific NAD+-dependent 3-hydroxyacyl-CoA dehydrogenases. The control of beta-oxidation in the mitochondrial matrix occurs at several steps and depends on the redox state and the rate of recycling of CoA. The rate is lowered with reduced states, since high NAD+/NADH ratios impair the activity of the hydroxyacyl-CoA dehydrogenase and increase the formation of ETF semiquinone (ETFSq), which is a potent inhibitor of the acyl-CoA dehydrogenases. These changes affect the steady-state concentrations of acyl-CoA intermediates, which in turn may change the control strength of other enzymes of the pathway. In liver mitochondria, acetyl-CoA produced by each cycle of beta-oxidation has four major routes of disposal: ketogenesis, oxidation by the citrate cycle, conversion into acetylcarnitine or hydrolysis to acetate; each of these reactions generates free CoA. During maximum flux through beta-oxidation, up to 95 % of the mitochondrial CoA pool is acylated, and thus the rate of recycling of CoA may partly control beta-oxidation. Increased steady-state concentrations of some acyl-CoA esters may also occur when one or more of the enzymes of beta-oxidation is inhibited, as in hypoglycin poisoning, or where one or more of the enzymes of the pathway is absent. Such inborn errors of beta-oxidation are being increasingly recognized as important causes of disease, especially in children, and deficiencies of long-chain-acyl-CoA dehydrogenase, medium-chain-acyl-CoA dehydrogenase, short-chain-acyl-CoA dehydrogenase, ETF, ETF: QO and acetoacetyl-CoA thiolase have been described. (PMID: 2818568 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652304202019492D          

 57 59  0  0  0  0            999 V2000
   26.9100  -12.2303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6328  -11.8990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2072  -12.9217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6285  -12.7749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160  -14.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0797  -12.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0222  -13.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5388  -13.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1859  -11.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0206  -11.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8754  -12.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2449  -12.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3817  -13.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6909  -13.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7234  -12.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6410  -14.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9654  -12.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2916  -13.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1396  -11.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9824  -11.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7480  -13.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0747  -15.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0747  -16.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795  -15.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650  -16.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795  -17.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9776  -13.1548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8203  -12.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332  -13.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8472  -13.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1174  -13.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309  -14.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7857  -13.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2940  -15.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561  -16.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2940  -16.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8030  -12.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795  -16.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5561  -13.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0499  -12.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399  -12.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4661  -13.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650  -15.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2244  -12.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6458  -12.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3989  -13.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0672  -12.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4886  -12.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1742  -11.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5059  -12.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2417  -12.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9273  -12.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7528  -11.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5956  -11.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0845  -12.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3314  -12.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6631  -12.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 57  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 57  2  0  0  0  0
 22 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  3  0  0  0
 56 57  1  0  0  0  0
M  END

HMDB0002992
     RDKit          3D
S-2-Octenoyl CoA
105107  0  0  0  0  0  0  0  0999 V2000
   11.8224   -0.6241   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6447   -1.1841    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0349   -2.2319    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9826   -2.0557    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   -1.4410    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7051    0.0227    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485    0.7695    2.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.1937    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    2.7636    3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722    3.2954    1.6255 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061    2.7537   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6990    2.8223   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108    2.3551   -1.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    2.3949   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    2.8431   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    1.9425   -3.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    2.3205   -3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    1.7615   -2.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.3708   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.4113   -3.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.1794   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.8954   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -0.9449   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.0565   -3.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -2.0793   -3.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -1.5194   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.5356   -0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -1.1925    0.5219 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9515   -2.4088    1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -0.0294    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.4611   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -2.2940    0.7889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8092   -3.7846    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -2.0004    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -2.0867    0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -0.9107    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980   -0.7108    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5414   -1.6953    0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2192   -1.2889    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6461   -1.1579    1.8045 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5075   -0.7773    2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   -0.7484    2.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7352   -1.1128    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7419   -1.2447    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1024   -0.9854    0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3796   -1.6373   -1.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0669   -1.8847   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0947   -1.7522   -0.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3978   -1.3658    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5930    0.0114    2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5543    0.8881    2.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    0.5763    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1954    1.1983    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292    2.8275    0.1921 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6072    3.3088    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2100    3.6718    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0899    3.1116   -1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7779   -1.0068   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784   -0.9432   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8198    0.4680   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9411   -0.2965    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6306   -1.5368    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134   -2.8009    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6618   -3.0731    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088   -3.0911    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4935   -1.4903    3.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780   -1.9209    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104   -1.6707    3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2031    0.5203    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652    0.2271    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377    1.8508   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    3.5940   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.2151    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753    3.8843   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461    1.9926   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721    2.4052   -4.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    0.8484   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    1.9795   -4.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    3.4413   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    2.4163   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.8479   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.7522    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.5600   -3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -0.0416   -4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.9363   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -2.4336   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.7696   -4.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.9441   -3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -2.2171   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -2.1212   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.7905    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -2.8114    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -0.9369    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -0.0100    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7443   -0.6537   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0521   -2.0212    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2547   -0.5250    3.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9364    3.8844    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
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 52103  1  0
 56104  1  0
 57105  1  0
M  END


  Mrv1652304202019492D          

 57 59  0  0  0  0            999 V2000
   26.9100  -12.2303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6328  -11.8990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2072  -12.9217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.6285  -12.7749    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160  -14.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0797  -12.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0222  -13.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5388  -13.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1859  -11.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0206  -11.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8754  -12.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2449  -12.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6909  -13.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7234  -12.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6410  -14.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9654  -12.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2916  -13.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9824  -11.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7480  -13.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0747  -15.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0747  -16.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795  -15.2541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650  -16.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795  -17.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9776  -13.1548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8203  -12.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332  -13.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8472  -13.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1174  -13.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3309  -14.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7857  -13.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2940  -15.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5561  -16.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2940  -16.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8030  -12.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795  -16.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5561  -13.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0499  -12.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399  -12.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4661  -13.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650  -15.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2244  -12.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6458  -12.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3989  -13.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0672  -12.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4886  -12.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1742  -11.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9273  -12.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7528  -11.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5956  -11.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0845  -12.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3314  -12.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6631  -12.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  1 57  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
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  4 18  2  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 33  1  0  0  0  0
 13 40  1  0  0  0  0
 16 39  1  0  0  0  0
 19 44  2  0  0  0  0
 20 47  2  0  0  0  0
 21 57  2  0  0  0  0
 22 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 35  2  0  0  0  0
 23 36  1  0  0  0  0
 24 34  2  0  0  0  0
 24 43  1  0  0  0  0
 25 38  1  0  0  0  0
 25 43  2  0  0  0  0
 26 38  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  3  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002992

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

> <INCHI_KEY>
CPSDNAXXKWVYIY-UHFFFAOYSA-N

> <FORMULA>
C29H48N7O17P3S

> <MOLECULAR_WEIGHT>
891.714

> <EXACT_MASS>
891.204023371

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
82.24951887117132

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(oct-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.7270831181479624

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.900120734776185

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
200.93320000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(oct-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002992
     RDKit          3D
S-2-Octenoyl CoA
105107  0  0  0  0  0  0  0  0999 V2000
   11.8224   -0.6241   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6447   -1.1841    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0349   -2.2319    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9826   -2.0557    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   -1.4410    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7051    0.0227    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485    0.7695    2.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.1937    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    2.7636    3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722    3.2954    1.6255 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061    2.7537   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6990    2.8223   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108    2.3551   -1.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    2.3949   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    2.8431   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    1.9425   -3.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    2.3205   -3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    1.7615   -2.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.3708   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.4113   -3.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.1794   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.8954   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -0.9449   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.0565   -3.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -2.0793   -3.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -1.5194   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.5356   -0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -1.1925    0.5219 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -3.0459   -1.4611   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -2.2940    0.7889 P   0  0  0  0  0  5  0  0  0  0  0  0
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   -6.2508   -0.9107    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980   -0.7108    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2192   -1.2889    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6461   -1.1579    1.8045 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5075   -0.7773    2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   -0.7484    2.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7352   -1.1128    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7419   -1.2447    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1024   -0.9854    0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3796   -1.6373   -1.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0669   -1.8847   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0947   -1.7522   -0.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3978   -1.3658    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5930    0.0114    2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5543    0.8881    2.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    0.5763    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1954    1.1983    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292    2.8275    0.1921 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6072    3.3088    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2100    3.6718    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0899    3.1116   -1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7779   -1.0068   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784   -0.9432   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8198    0.4680   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9411   -0.2965    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6306   -1.5368    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134   -2.8009    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8088   -3.0911    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4935   -1.4903    3.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2031    0.5203    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652    0.2271    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377    1.8508   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    3.5940   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.2151    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753    3.8843   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461    1.9926   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721    2.4052   -4.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    0.8484   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    1.9795   -4.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    3.4413   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    2.4163   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.8479   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6365   -0.5600   -3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8069   -1.7696   -4.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.9441   -3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -2.2171   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -2.1212   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.7905    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -2.8114    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -0.9369    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -0.0100    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7443   -0.6537   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0521   -2.0212    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2547   -0.5250    3.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4812   -0.0324    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7496   -1.6906    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7740   -0.1710    3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2797    1.2741    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2863    1.2741    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9364    3.8844    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0380    3.0306   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  S   UNK     0      50.232 -22.830   0.000  0.00  0.00           S+0
HETATM    2  P   UNK     0      25.448 -22.211   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      30.253 -24.121   0.000  0.00  0.00           P+0
HETATM    4  P   UNK     0      32.907 -23.846   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      26.350 -26.838   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      24.415 -23.354   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.441 -26.061   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.006 -25.024   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      26.480 -21.069   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      24.305 -21.179   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      31.501 -23.218   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.590 -23.244   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      34.313 -24.475   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      31.156 -25.368   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      29.350 -22.873   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      38.530 -26.362   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      33.535 -22.441   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      32.278 -25.252   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      39.461 -22.395   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      44.767 -21.846   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      51.796 -24.991   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      24.406 -28.775   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      24.406 -31.254   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      21.615 -28.474   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      20.281 -30.785   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      21.615 -33.095   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      41.025 -24.556   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      46.331 -24.007   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      24.889 -24.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.981 -26.064   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.352 -25.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.884 -27.311   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.600 -24.395   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.949 -29.245   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.305 -30.015   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.949 -30.785   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.966 -24.201   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.615 -31.555   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.371 -24.830   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.560 -23.572   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      37.594 -22.795   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.337 -25.607   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.281 -29.245   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      39.619 -23.927   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.272 -23.653   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      43.678 -24.281   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      44.925 -23.378   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      47.579 -23.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      58.192 -22.007   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      56.944 -22.910   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      48.985 -23.733   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      59.598 -22.636   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      55.539 -22.281   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      60.845 -21.733   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      54.291 -23.184   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      52.885 -22.556   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      51.638 -23.459   0.000  0.00  0.00           C+0
CONECT    1   51   57                                                       
CONECT    2    6    9   10   12                                             
CONECT    3    8   11   14   15                                             
CONECT    4   11   13   17   18                                             
CONECT    5   31   32                                                       
CONECT    6    2   29                                                       
CONECT    7   30                                                            
CONECT    8    3   33                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11    3    4                                                       
CONECT   12    2                                                            
CONECT   13    4   40                                                       
CONECT   14    3                                                            
CONECT   15    3                                                            
CONECT   16   39                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19   44                                                            
CONECT   20   47                                                            
CONECT   21   57                                                            
CONECT   22   32   34   35                                                  
CONECT   23   35   36                                                       
CONECT   24   34   43                                                       
CONECT   25   38   43                                                       
CONECT   26   38                                                            
CONECT   27   44   45                                                       
CONECT   28   47   48                                                       
CONECT   29    6   30   31                                                  
CONECT   30    7   29   32                                                  
CONECT   31    5   29   33                                                  
CONECT   32    5   22   30                                                  
CONECT   33    8   31                                                       
CONECT   34   22   24   36                                                  
CONECT   35   22   23                                                       
CONECT   36   23   34   38                                                  
CONECT   37   39   40   41   42                                             
CONECT   38   25   26   36                                                  
CONECT   39   16   37   44                                                  
CONECT   40   13   37                                                       
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   24   25                                                       
CONECT   44   19   27   39                                                  
CONECT   45   27   46                                                       
CONECT   46   45   47                                                       
CONECT   47   20   28   46                                                  
CONECT   48   28   51                                                       
CONECT   49   50   52                                                       
CONECT   50   49   53                                                       
CONECT   51    1   48                                                       
CONECT   52   49   54                                                       
CONECT   53   50   55                                                       
CONECT   54   52                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57    1   21   56                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0002992
HETATM    1  C1  UNL     1      11.822  -0.624  -0.480  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.645  -1.184   0.629  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.035  -2.232   1.448  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.983  -2.056   2.415  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.678  -1.441   2.193  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.705   0.023   1.995  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.048   0.769   2.911  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.979   2.194   2.857  1.00  0.00           C  
HETATM    9  O1  UNL     1       8.379   2.764   3.859  1.00  0.00           O  
HETATM   10  S1  UNL     1       9.572   3.295   1.625  1.00  0.00           S  
HETATM   11  C9  UNL     1       9.206   2.754  -0.026  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.699   2.822  -0.260  1.00  0.00           C  
HETATM   13  N1  UNL     1       7.411   2.355  -1.595  1.00  0.00           N  
HETATM   14  C11 UNL     1       6.083   2.395  -2.034  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.145   2.843  -1.277  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.669   1.942  -3.363  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.271   2.321  -3.713  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.342   1.762  -2.768  1.00  0.00           N  
HETATM   19  C14 UNL     1       3.203   0.371  -2.615  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.887  -0.411  -3.301  1.00  0.00           O  
HETATM   21  C15 UNL     1       2.243  -0.179  -1.639  1.00  0.00           C  
HETATM   22  O4  UNL     1       1.712   0.895  -0.912  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.130  -0.945  -2.333  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.358  -0.057  -3.281  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.717  -2.079  -3.141  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.151  -1.519  -1.352  1.00  0.00           C  
HETATM   27  O5  UNL     1      -0.458  -0.536  -0.577  1.00  0.00           O  
HETATM   28  P1  UNL     1      -1.552  -1.193   0.522  1.00  0.00           P  
HETATM   29  O6  UNL     1      -0.951  -2.409   1.133  1.00  0.00           O  
HETATM   30  O7  UNL     1      -1.714  -0.029   1.770  1.00  0.00           O  
HETATM   31  O8  UNL     1      -3.046  -1.461  -0.194  1.00  0.00           O  
HETATM   32  P2  UNL     1      -4.108  -2.294   0.789  1.00  0.00           P  
HETATM   33  O9  UNL     1      -3.809  -3.785   0.591  1.00  0.00           O  
HETATM   34  O10 UNL     1      -3.869  -2.000   2.438  1.00  0.00           O  
HETATM   35  O11 UNL     1      -5.722  -2.087   0.350  1.00  0.00           O  
HETATM   36  C20 UNL     1      -6.251  -0.911   0.821  1.00  0.00           C  
HETATM   37  C21 UNL     1      -7.698  -0.711   0.424  1.00  0.00           C  
HETATM   38  O12 UNL     1      -8.541  -1.695   0.882  1.00  0.00           O  
HETATM   39  C22 UNL     1      -9.219  -1.289   1.991  1.00  0.00           C  
HETATM   40  N3  UNL     1     -10.646  -1.158   1.805  1.00  0.00           N  
HETATM   41  C23 UNL     1     -11.507  -0.777   2.767  1.00  0.00           C  
HETATM   42  N4  UNL     1     -12.758  -0.748   2.291  1.00  0.00           N  
HETATM   43  C24 UNL     1     -12.735  -1.113   0.999  1.00  0.00           C  
HETATM   44  C25 UNL     1     -13.742  -1.245   0.069  1.00  0.00           C  
HETATM   45  N5  UNL     1     -15.102  -0.985   0.370  1.00  0.00           N  
HETATM   46  N6  UNL     1     -13.380  -1.637  -1.163  1.00  0.00           N  
HETATM   47  C26 UNL     1     -12.067  -1.885  -1.442  1.00  0.00           C  
HETATM   48  N7  UNL     1     -11.095  -1.752  -0.524  1.00  0.00           N  
HETATM   49  C27 UNL     1     -11.398  -1.366   0.713  1.00  0.00           C  
HETATM   50  C28 UNL     1      -8.593   0.011   2.442  1.00  0.00           C  
HETATM   51  O13 UNL     1      -9.554   0.888   2.947  1.00  0.00           O  
HETATM   52  C29 UNL     1      -8.131   0.576   1.099  1.00  0.00           C  
HETATM   53  O14 UNL     1      -9.195   1.198   0.487  1.00  0.00           O  
HETATM   54  P3  UNL     1      -8.929   2.828   0.192  1.00  0.00           P  
HETATM   55  O15 UNL     1      -7.607   3.309   0.682  1.00  0.00           O  
HETATM   56  O16 UNL     1     -10.210   3.672   0.947  1.00  0.00           O  
HETATM   57  O17 UNL     1      -9.090   3.112  -1.465  1.00  0.00           O  
HETATM   58  H1  UNL     1      10.778  -1.007  -0.454  1.00  0.00           H  
HETATM   59  H2  UNL     1      12.278  -0.943  -1.476  1.00  0.00           H  
HETATM   60  H3  UNL     1      11.820   0.468  -0.456  1.00  0.00           H  
HETATM   61  H4  UNL     1      12.941  -0.297   1.277  1.00  0.00           H  
HETATM   62  H5  UNL     1      13.631  -1.537   0.215  1.00  0.00           H  
HETATM   63  H6  UNL     1      12.913  -2.801   1.988  1.00  0.00           H  
HETATM   64  H7  UNL     1      11.662  -3.073   0.703  1.00  0.00           H  
HETATM   65  H8  UNL     1      10.809  -3.091   2.959  1.00  0.00           H  
HETATM   66  H9  UNL     1      11.494  -1.490   3.319  1.00  0.00           H  
HETATM   67  H10 UNL     1       9.178  -1.921   1.268  1.00  0.00           H  
HETATM   68  H11 UNL     1       9.010  -1.671   3.066  1.00  0.00           H  
HETATM   69  H12 UNL     1      10.203   0.520   1.215  1.00  0.00           H  
HETATM   70  H13 UNL     1       8.565   0.227   3.706  1.00  0.00           H  
HETATM   71  H14 UNL     1       9.638   1.851  -0.405  1.00  0.00           H  
HETATM   72  H15 UNL     1       9.592   3.594  -0.719  1.00  0.00           H  
HETATM   73  H16 UNL     1       7.145   2.215   0.461  1.00  0.00           H  
HETATM   74  H17 UNL     1       7.375   3.884  -0.129  1.00  0.00           H  
HETATM   75  H18 UNL     1       8.146   1.993  -2.237  1.00  0.00           H  
HETATM   76  H19 UNL     1       6.372   2.405  -4.111  1.00  0.00           H  
HETATM   77  H20 UNL     1       5.805   0.848  -3.508  1.00  0.00           H  
HETATM   78  H21 UNL     1       3.976   1.979  -4.734  1.00  0.00           H  
HETATM   79  H22 UNL     1       4.159   3.441  -3.681  1.00  0.00           H  
HETATM   80  H23 UNL     1       2.737   2.416  -2.161  1.00  0.00           H  
HETATM   81  H24 UNL     1       2.738  -0.848  -0.912  1.00  0.00           H  
HETATM   82  H25 UNL     1       1.810   0.752   0.065  1.00  0.00           H  
HETATM   83  H26 UNL     1      -0.637  -0.560  -3.457  1.00  0.00           H  
HETATM   84  H27 UNL     1       0.859  -0.042  -4.272  1.00  0.00           H  
HETATM   85  H28 UNL     1       0.146   0.936  -2.880  1.00  0.00           H  
HETATM   86  H29 UNL     1       2.678  -2.434  -2.762  1.00  0.00           H  
HETATM   87  H30 UNL     1       1.807  -1.770  -4.228  1.00  0.00           H  
HETATM   88  H31 UNL     1       1.002  -2.944  -3.193  1.00  0.00           H  
HETATM   89  H32 UNL     1       0.666  -2.217  -0.630  1.00  0.00           H  
HETATM   90  H33 UNL     1      -0.635  -2.121  -1.839  1.00  0.00           H  
HETATM   91  H34 UNL     1      -2.141   0.790   1.387  1.00  0.00           H  
HETATM   92  H35 UNL     1      -3.650  -2.811   2.959  1.00  0.00           H  
HETATM   93  H36 UNL     1      -6.200  -0.937   1.948  1.00  0.00           H  
HETATM   94  H37 UNL     1      -5.700  -0.010   0.475  1.00  0.00           H  
HETATM   95  H38 UNL     1      -7.744  -0.654  -0.680  1.00  0.00           H  
HETATM   96  H39 UNL     1      -9.052  -2.021   2.842  1.00  0.00           H  
HETATM   97  H40 UNL     1     -11.255  -0.525   3.787  1.00  0.00           H  
HETATM   98  H41 UNL     1     -15.481  -0.032   0.184  1.00  0.00           H  
HETATM   99  H42 UNL     1     -15.750  -1.691   0.768  1.00  0.00           H  
HETATM  100  H43 UNL     1     -11.770  -2.199  -2.432  1.00  0.00           H  
HETATM  101  H44 UNL     1      -7.774  -0.171   3.136  1.00  0.00           H  
HETATM  102  H45 UNL     1      -9.280   1.274   3.809  1.00  0.00           H  
HETATM  103  H46 UNL     1      -7.286   1.274   1.270  1.00  0.00           H  
HETATM  104  H47 UNL     1     -10.936   3.884   0.300  1.00  0.00           H  
HETATM  105  H48 UNL     1     -10.038   3.031  -1.748  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6   67   68
CONECT    6    7    7   69
CONECT    7    8   70
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75
CONECT   14   15   15   16
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80
CONECT   19   20   20   21
CONECT   21   22   23   81
CONECT   22   82
CONECT   23   24   25   26
CONECT   24   83   84   85
CONECT   25   86   87   88
CONECT   26   27   89   90
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   91
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   92
CONECT   35   36
CONECT   36   37   93   94
CONECT   37   38   52   95
CONECT   38   39
CONECT   39   40   50   96
CONECT   40   41   49
CONECT   41   42   42   97
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45   98   99
CONECT   46   47   47
CONECT   47   48  100
CONECT   48   49   49
CONECT   50   51   52  101
CONECT   51  102
CONECT   52   53  103
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  104
CONECT   57  105
END

HMDB0002992
     RDKit          3D
S-2-Octenoyl CoA
105107  0  0  0  0  0  0  0  0999 V2000
   11.8224   -0.6241   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6447   -1.1841    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0349   -2.2319    1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9826   -2.0557    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   -1.4410    2.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7051    0.0227    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0485    0.7695    2.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.1937    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    2.7636    3.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5722    3.2954    1.6255 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2061    2.7537   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6990    2.8223   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4108    2.3551   -1.5951 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    2.3949   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    2.8431   -1.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    1.9425   -3.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    2.3205   -3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    1.7615   -2.7680 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034    0.3708   -2.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -0.4113   -3.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -0.1794   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    0.8954   -0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -0.9449   -2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.0565   -3.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170   -2.0793   -3.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -1.5194   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.5356   -0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -1.1925    0.5219 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.9515   -2.4088    1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143   -0.0294    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.4611   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076   -2.2940    0.7889 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8092   -3.7846    0.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -2.0004    2.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -2.0867    0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2508   -0.9107    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6980   -0.7108    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5414   -1.6953    0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2192   -1.2889    1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6461   -1.1579    1.8045 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5075   -0.7773    2.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7579   -0.7484    2.2913 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7352   -1.1128    0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7419   -1.2447    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1024   -0.9854    0.3699 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3796   -1.6373   -1.1632 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0669   -1.8847   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0947   -1.7522   -0.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3978   -1.3658    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5930    0.0114    2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5543    0.8881    2.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1306    0.5763    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1954    1.1983    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9292    2.8275    0.1921 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.6072    3.3088    0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2100    3.6718    0.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0899    3.1116   -1.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7779   -1.0068   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2784   -0.9432   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8198    0.4680   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9411   -0.2965    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6306   -1.5368    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134   -2.8009    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6618   -3.0731    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088   -3.0911    2.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4935   -1.4903    3.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780   -1.9209    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104   -1.6707    3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2031    0.5203    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652    0.2271    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377    1.8508   -0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    3.5940   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.2151    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3753    3.8843   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461    1.9926   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721    2.4052   -4.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    0.8484   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759    1.9795   -4.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1591    3.4413   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    2.4163   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.8479   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.7522    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.5600   -3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -0.0416   -4.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.9363   -2.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780   -2.4336   -2.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.7696   -4.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.9441   -3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -2.2171   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -2.1212   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.7905    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -2.8114    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -0.9369    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7001   -0.0100    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7443   -0.6537   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0521   -2.0212    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2547   -0.5250    3.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4812   -0.0324    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7496   -1.6906    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7697   -2.1992   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7740   -0.1710    3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2797    1.2741    3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2863    1.2741    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9364    3.8844    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0380    3.0306   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
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 19 21  1  0
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 31 32  1  0
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 12 73  1  0
 12 74  1  0
 13 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 18 80  1  0
 21 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  0
 25 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 34 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 39 96  1  0
 41 97  1  0
 45 98  1  0
 45 99  1  0
 47100  1  0
 50101  1  0
 51102  1  0
 52103  1  0
 56104  1  0
 57105  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
S-2-Octenoate	HMDB
S-2-Octenoate CoA	HMDB
S-2-Octenoate coenzyme A	HMDB
S-2-Octenoic acid	HMDB
S-2-Octenoyl coenzyme A	HMDB
4-({[({[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-(oct-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate	HMDB
4-({[({[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-(oct-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate	HMDB
4-({[({[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-(oct-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid	HMDB
S-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-enethioic acid	HMDB

Chemical Formula

C₂₉H₄₈N₇O₁₇P₃S

Average Molecular Weight

891.714

Monoisotopic Molecular Weight

891.204023371

IUPAC Name

{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(oct-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(oct-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

71629-68-0

SMILES

CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12

InChI Identifier

InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)

InChI Key

CPSDNAXXKWVYIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0002992)
Extracellular (HMDB: HMDB0002992)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	5.349	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.13 g/L	ALOGPS
logP	0.55	ALOGPS
logP	-2.7	ChemAxon
logS	-2.4	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	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	200.93 m³·mol⁻¹	ChemAxon
Polarizability	82.25 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	294.589	31661259
DarkChem	[M-H]-	279.543	31661259
DeepCCS	[M-2H]-	245.422	30932474
DeepCCS	[M+Na]+	219.567	30932474
AllCCS	[M+H]+	268.0	32859911
AllCCS	[M+H-H2O]+	268.4	32859911
AllCCS	[M+NH4]+	267.5	32859911
AllCCS	[M+Na]+	267.3	32859911
AllCCS	[M-H]-	265.7	32859911
AllCCS	[M+Na-2H]-	270.6	32859911
AllCCS	[M+HCOO]-	275.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
S-2-Octenoyl CoA	CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6483.1	Standard polar	33892256
S-2-Octenoyl CoA	CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	4812.9	Standard non polar	33892256
S-2-Octenoyl CoA	CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(N)N=CN=C12	6764.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 10V, Positive-QTOF	splash10-000i-2911000120-d0c6d3a64bcddb206e6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 20V, Positive-QTOF	splash10-000i-0933000000-cbd4c385a786ce9ea2a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 40V, Positive-QTOF	splash10-000i-1911000000-d50aca7dd0ca620194d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 10V, Negative-QTOF	splash10-00gl-3911030340-70e095db1da2da6b284e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 20V, Negative-QTOF	splash10-0089-4911010000-0eb7ca83ca74e0438bda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 40V, Negative-QTOF	splash10-057i-4900100000-e5b5537d9d2dc4749ba5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 10V, Positive-QTOF	splash10-0006-0000000190-aaee2cf135689bbf7efc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 20V, Positive-QTOF	splash10-0abc-1000101690-7fa8fc7b594c716997e7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 40V, Positive-QTOF	splash10-000i-0029000000-c1149b6b0bfc585df13c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 10V, Negative-QTOF	splash10-0006-0000000090-15ef43bffda7c547e777	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 20V, Negative-QTOF	splash10-0096-5300303790-063934e975ba697069e3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - S-2-Octenoyl CoA 40V, Negative-QTOF	splash10-014r-4103402920-48a0bf4b567a497f6e20	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112211

KNApSAcK ID

Not Available

Chemspider ID

4293041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6275594

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Watmough NJ, Turnbull DM, Sherratt HS, Bartlett K: Measurement of the acyl-CoA intermediates of beta-oxidation by h.p.l.c. with on-line radiochemical and photodiode-array detection. Application to the study of [U-14C]hexadecanoate oxidation by intact rat liver mitochondria. Biochem J. 1989 Aug 15;262(1):261-9. [PubMed:2818568 ]

Showing metabocard for S-2-Octenoyl CoA (HMDB0002992)

MOL for HMDB0002992 (S-2-Octenoyl CoA)

3D MOL for HMDB0002992 (S-2-Octenoyl CoA)

3D SDF for HMDB0002992 (S-2-Octenoyl CoA)

3D-SDF for HMDB0002992 (S-2-Octenoyl CoA)

PDB for HMDB0002992 (S-2-Octenoyl CoA)

3D PDB for HMDB0002992 (S-2-Octenoyl CoA)

SMILES for HMDB0002992 (S-2-Octenoyl CoA)

INCHI for HMDB0002992 (S-2-Octenoyl CoA)

Structure for HMDB0002992 (S-2-Octenoyl CoA)

3D Structure for HMDB0002992 (S-2-Octenoyl CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra