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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 03:12:09 UTC

Update Date

2021-09-14 15:45:07 UTC

HMDB ID

HMDB0062536

Secondary Accession Numbers

HMDB62536

Metabolite Identification

Common Name

(3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA

Description

(3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA, also known as trans-3-cis-8,11,14-eicosatetraenoyl-coenzyme A, belongs to the class of organic compounds known as long-chain fatty acyl CoAs. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

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


  Mrv1652307311822472D          

 69 71  0  0  0  0            999 V2000
    7.1360   -1.4766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4685   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -2.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8010   -1.4766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0561   -2.2612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3660   -2.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -5.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243   -5.9303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -5.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -4.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -3.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -3.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -3.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -1.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -2.2175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7249   -1.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -1.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -1.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -2.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -0.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -2.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.8050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -1.8050    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -2.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460   -3.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -3.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -3.7538    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -4.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -1.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2562   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2484   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339   -2.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0768   -0.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9628   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2484   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9628   -2.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6772   -1.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329   -6.7553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -7.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618   -6.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -6.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -6.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7107   -5.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106   -6.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818   -8.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8528   -8.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -5.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1343   -7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7107   -4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4252   -4.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1397   -4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  6  1  6  0  0  0
  4 32  1  1  0  0  0
  5  4  1  0  0  0  0
  5 33  1  6  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 13 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 18  1  0  0  0  0
 21 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  6  0  0  0
 23 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 31  1  0  0  0  0
 31 25  1  0  0  0  0
 32 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  2  0  0  0  0
 42 39  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  1  0  0  0  0
 43 41  1  0  0  0  0
 45 42  2  0  0  0  0
 46 44  2  0  0  0  0
 47 44  1  0  0  0  0
 46 45  1  0  0  0  0
  8 48  1  0  0  0  0
 50 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 56 64  1  0  0  0  0
 64 65  1  0  0  0  0
 55 66  1  0  0  0  0
 66 63  1  0  0  0  0
 50 48  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

HMDB0062536
     RDKit          3D
(3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   16.9241   -2.8375    2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0350   -4.0168    2.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8342   -4.0822    1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7322   -3.1041    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950   -1.6912    1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000   -0.7197    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002    0.0538    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3112    0.0374   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202   -0.2604   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9200    0.5129   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009    1.7303   -2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935    3.0241   -2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923    3.4089   -2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721    2.5116   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5396   -3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.7021   -2.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8580    2.2587   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    1.5655   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    2.1965    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    3.6373    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    4.3659    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.4843    0.1862 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    3.5892   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    2.6746   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    2.0930   -1.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.3168   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    1.0536    0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    0.7969   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.2314   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -0.2452   -0.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.6194   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    1.8190   -1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.1120   -2.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8950    1.0696   -3.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.0688   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193   -0.4756   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599    1.4779   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997   -0.7945    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854   -0.7524    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642   -1.7203    2.3785 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4918   -2.1544    2.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -0.8556    3.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -3.1106    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631   -2.9496    1.8978 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.7753   -3.8901    0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4650   -3.4009    3.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213   -1.3955    1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1002   -1.4483    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5899   -0.1108    0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7374   -0.3212   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8504   -0.2389    0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6822   -1.4128    0.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3681   -2.0395    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0148   -3.0952    0.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7448   -3.1503   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1022   -3.9805   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9640   -5.0555   -1.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6409   -3.7524   -2.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8245   -2.7115   -3.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4734   -1.9101   -2.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9127   -2.0972   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4149    0.0923    1.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2536    0.9539    2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0587    0.7610    1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3045    2.0370    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7098    3.2588    1.8234 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.6886    2.7288    2.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9977    3.9799    2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0855    4.4812    0.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8265   -2.1961    3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8748   -2.2172    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0225   -3.1517    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8255   -4.2276    3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6804   -4.9146    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4518   -5.1425    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2119   -3.9070    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3155   -3.2077    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9314   -3.4031    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8721   -1.4458    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7590   -1.7098    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -0.6850    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875    0.7494    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1520   -0.6880   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8118    1.0264   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630   -1.1884   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0763    0.1308   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6047    1.8179   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0609    1.4979   -3.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307311822472D          

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M  END
> <DATABASE_ID>
HMDB0062536

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/CCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,19-20,28-30,34-36,40,51-52H,4-7,10,13,16-18,21-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,20-19+/t30-,34-,35-,36+,40-/m1/s1

> <INCHI_KEY>
NMDSFUNRXZNGPT-KWTXTHDUSA-N

> <FORMULA>
C41H66N7O17P3S

> <MOLECULAR_WEIGHT>
1053.99

> <EXACT_MASS>
1053.344875861

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
104.91949279681866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3E,8Z,11Z,14Z)-icosa-3,8,11,14-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
0.9288974121853731

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761846

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398228

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
259.5183

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-{[2-({2-[(3E,8Z,11Z,14Z)-icosa-3,8,11,14-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062536
     RDKit          3D
(3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   16.9241   -2.8375    2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0350   -4.0168    2.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8342   -4.0822    1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7322   -3.1041    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950   -1.6912    1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000   -0.7197    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002    0.0538    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3112    0.0374   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202   -0.2604   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9200    0.5129   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009    1.7303   -2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935    3.0241   -2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923    3.4089   -2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721    2.5116   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5396   -3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.7021   -2.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8580    2.2587   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    1.5655   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    2.1965    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    3.6373    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    4.3659    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.4843    0.1862 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    3.5892   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    2.6746   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    2.0930   -1.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.3168   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    1.0536    0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    0.7969   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.2314   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -0.2452   -0.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.6194   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    1.8190   -1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.1120   -2.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8950    1.0696   -3.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.0688   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193   -0.4756   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599    1.4779   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997   -0.7945    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854   -0.7524    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642   -1.7203    2.3785 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4918   -2.1544    2.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -0.8556    3.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -3.1106    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631   -2.9496    1.8978 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.7753   -3.8901    0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4650   -3.4009    3.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213   -1.3955    1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1002   -1.4483    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5899   -0.1108    0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7374   -0.3212   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8504   -0.2389    0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6822   -1.4128    0.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3681   -2.0395    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0148   -3.0952    0.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7448   -3.1503   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1022   -3.9805   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9640   -5.0555   -1.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6409   -3.7524   -2.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8245   -2.7115   -3.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4734   -1.9101   -2.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9127   -2.0972   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4149    0.0923    1.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2536    0.9539    2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0587    0.7610    1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3045    2.0370    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7098    3.2588    1.8234 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.6886    2.7288    2.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9977    3.9799    2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0855    4.4812    0.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8265   -2.1961    3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8748   -2.2172    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0225   -3.1517    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8255   -4.2276    3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6804   -4.9146    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4518   -5.1425    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2119   -3.9070    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3155   -3.2077    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9314   -3.4031    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8721   -1.4458    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7590   -1.7098    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -0.6850    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875    0.7494    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1520   -0.6880   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8118    1.0264   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630   -1.1884   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0763    0.1308   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6047    1.8179   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0609    1.4979   -3.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906    3.8983   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353    4.5189   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1705    3.0865   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    1.5696   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506    2.1239   -4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930    3.5822   -3.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294    0.6583   -2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    1.5921   -3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    3.2993   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    0.5324   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    1.6591    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    2.0320    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    4.3360   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    3.0011    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    3.3127   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    1.8536   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089    2.2597   -2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.0133   -2.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.6083   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2537    1.0141    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.6088    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -1.2729   -0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   -0.8305   -2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3624    0.5851   -3.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6762   -1.5848   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552   -0.0257   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6225   -0.2313   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    1.8461   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    2.1764   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967    1.4990    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887   -1.8482   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154   -0.4528    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9882   -0.2625    3.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3731   -3.5061    2.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8664   -2.1119   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8364   -1.9838    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8479    0.4155   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4313   -2.5002   -4.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2016   -0.7863    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4259    0.7657    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7965    4.0069    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0200    5.3229    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 31-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JUL-18         0                                  
HETATM    1  C   UNK     0      13.321  -2.756   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.075  -1.851   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.845  -4.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.829  -2.756   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.305  -4.221   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.750  -5.467   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.728 -10.300   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.115 -11.070   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.605 -11.070   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.939 -10.300   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.273 -11.070   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.552  -7.990   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.939  -8.760   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.552  -6.450   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -3.220  -6.450   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.886  -5.679   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.781  -4.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.322  -2.036   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.552  -3.369   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.217  -2.036   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.886  -4.139   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.220  -3.369   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.115  -3.369   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.195  -3.369   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.275  -3.369   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.655  -1.829   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.655  -4.909   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.735  -1.829   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.735  -4.909   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       3.655  -3.369   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0       6.735  -3.369   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0       9.364  -2.281   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.399  -5.467   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.859  -7.007   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.939  -7.007   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      10.399  -7.007   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      10.399  -8.547   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      14.785  -2.281   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      15.930  -3.311   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.412  -0.873   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.264  -2.541   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      15.930  -4.851   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      16.943  -1.035   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      18.597  -3.311   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.264  -5.621   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      18.597  -4.851   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      19.931  -2.541   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0       2.115 -12.610   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0       3.448 -14.920   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.448 -13.380   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.782 -12.610   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.116 -13.380   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.450 -12.610   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.783 -13.380   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.117 -12.610   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.127 -10.918   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.126 -12.458   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.793 -13.228   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.793 -14.768   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.459 -15.538   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.126 -14.768   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.792 -15.538   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.458 -14.768   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.793 -10.148   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.793  -8.608   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.451 -13.380   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.127  -7.838   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.460  -8.608   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      20.794  -7.838   0.000  0.00  0.00           C+0
CONECT    1   38    2    3                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5    6                                                  
CONECT    4    2   32    5                                                  
CONECT    5    3    4   33                                                  
CONECT    6    3                                                            
CONECT    7    9    8                                                       
CONECT    8    7   48                                                       
CONECT    9    7   10                                                       
CONECT   10    9   13   11                                                  
CONECT   11   10                                                            
CONECT   12   14   13                                                       
CONECT   13   10   12                                                       
CONECT   14   12   16                                                       
CONECT   15   16                                                            
CONECT   16   14   15   21                                                  
CONECT   17   19   23                                                       
CONECT   18   19                                                            
CONECT   19   17   18   21   20                                             
CONECT   20   19                                                            
CONECT   21   16   19   22                                                  
CONECT   22   21                                                            
CONECT   23   17   30                                                       
CONECT   24   30   31                                                       
CONECT   25   31   32                                                       
CONECT   26   30                                                            
CONECT   27   30                                                            
CONECT   28   31                                                            
CONECT   29   31                                                            
CONECT   30   23   24   26   27                                             
CONECT   31   24   25   28   29                                             
CONECT   32    4   25                                                       
CONECT   33    5   36                                                       
CONECT   34   36                                                            
CONECT   35   36                                                            
CONECT   36   33   34   35   37                                             
CONECT   37   36                                                            
CONECT   38    1   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38   43                                                       
CONECT   41   39   44   43                                                  
CONECT   42   39   45                                                       
CONECT   43   40   41                                                       
CONECT   44   41   46   47                                                  
CONECT   45   42   46                                                       
CONECT   46   44   45                                                       
CONECT   47   44                                                            
CONECT   48    8   50                                                       
CONECT   49   50                                                            
CONECT   50   49   51   48                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   66                                                       
CONECT   56   57   64                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   66                                                       
CONECT   64   56   65                                                       
CONECT   65   64   67                                                       
CONECT   66   55   63                                                       
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

COMPND    HMDB0062536
HETATM    1  C1  UNL     1      16.924  -2.837   2.721  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.035  -4.017   2.791  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.834  -4.082   1.945  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.732  -3.104   2.124  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.195  -1.691   1.860  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.100  -0.720   1.993  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.700   0.054   1.037  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.311   0.037  -0.313  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.220  -0.260  -1.262  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.920   0.513  -2.271  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.601   1.730  -2.593  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.993   3.024  -2.634  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.792   3.409  -2.417  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.672   2.512  -2.037  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.599   2.540  -3.098  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.425   1.702  -2.679  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.858   2.259  -1.411  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.693   1.565  -0.301  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.120   2.197   0.938  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.885   3.637   0.742  1.00  0.00           C  
HETATM   21  O1  UNL     1       6.889   4.366   1.034  1.00  0.00           O  
HETATM   22  S1  UNL     1       4.479   4.484   0.186  1.00  0.00           S  
HETATM   23  C21 UNL     1       3.030   3.589  -0.258  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.157   2.675  -1.446  1.00  0.00           C  
HETATM   25  N1  UNL     1       1.885   2.093  -1.782  1.00  0.00           N  
HETATM   26  C23 UNL     1       1.147   1.317  -0.853  1.00  0.00           C  
HETATM   27  O2  UNL     1       1.502   1.054   0.310  1.00  0.00           O  
HETATM   28  C24 UNL     1      -0.168   0.797  -1.355  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.037   0.231  -0.285  1.00  0.00           C  
HETATM   30  N2  UNL     1      -2.284  -0.245  -0.827  1.00  0.00           N  
HETATM   31  C26 UNL     1      -3.152   0.619  -1.519  1.00  0.00           C  
HETATM   32  O3  UNL     1      -2.871   1.819  -1.681  1.00  0.00           O  
HETATM   33  C27 UNL     1      -4.454   0.112  -2.091  1.00  0.00           C  
HETATM   34  O4  UNL     1      -4.895   1.070  -3.043  1.00  0.00           O  
HETATM   35  C28 UNL     1      -5.541   0.069  -1.041  1.00  0.00           C  
HETATM   36  C29 UNL     1      -6.819  -0.476  -1.669  1.00  0.00           C  
HETATM   37  C30 UNL     1      -5.860   1.478  -0.576  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.200  -0.795   0.134  1.00  0.00           C  
HETATM   39  O5  UNL     1      -6.285  -0.752   1.041  1.00  0.00           O  
HETATM   40  P1  UNL     1      -5.964  -1.720   2.379  1.00  0.00           P  
HETATM   41  O6  UNL     1      -4.492  -2.154   2.270  1.00  0.00           O  
HETATM   42  O7  UNL     1      -6.189  -0.856   3.819  1.00  0.00           O  
HETATM   43  O8  UNL     1      -6.878  -3.111   2.340  1.00  0.00           O  
HETATM   44  P2  UNL     1      -8.463  -2.950   1.898  1.00  0.00           P  
HETATM   45  O9  UNL     1      -8.775  -3.890   0.732  1.00  0.00           O  
HETATM   46  O10 UNL     1      -9.465  -3.401   3.209  1.00  0.00           O  
HETATM   47  O11 UNL     1      -8.921  -1.395   1.419  1.00  0.00           O  
HETATM   48  C32 UNL     1     -10.100  -1.448   0.661  1.00  0.00           C  
HETATM   49  C33 UNL     1     -10.590  -0.111   0.202  1.00  0.00           C  
HETATM   50  O12 UNL     1     -11.737  -0.321  -0.536  1.00  0.00           O  
HETATM   51  C34 UNL     1     -12.850  -0.239   0.247  1.00  0.00           C  
HETATM   52  N3  UNL     1     -13.682  -1.413   0.169  1.00  0.00           N  
HETATM   53  C35 UNL     1     -14.368  -2.040   1.140  1.00  0.00           C  
HETATM   54  N4  UNL     1     -15.015  -3.095   0.619  1.00  0.00           N  
HETATM   55  C36 UNL     1     -14.745  -3.150  -0.690  1.00  0.00           C  
HETATM   56  C37 UNL     1     -15.102  -3.981  -1.746  1.00  0.00           C  
HETATM   57  N5  UNL     1     -15.964  -5.055  -1.469  1.00  0.00           N  
HETATM   58  N6  UNL     1     -14.641  -3.752  -2.998  1.00  0.00           N  
HETATM   59  C38 UNL     1     -13.825  -2.711  -3.238  1.00  0.00           C  
HETATM   60  N7  UNL     1     -13.473  -1.910  -2.244  1.00  0.00           N  
HETATM   61  C39 UNL     1     -13.913  -2.097  -0.961  1.00  0.00           C  
HETATM   62  C40 UNL     1     -12.415   0.092   1.646  1.00  0.00           C  
HETATM   63  O13 UNL     1     -13.254   0.954   2.312  1.00  0.00           O  
HETATM   64  C41 UNL     1     -11.059   0.761   1.339  1.00  0.00           C  
HETATM   65  O14 UNL     1     -11.305   2.037   0.821  1.00  0.00           O  
HETATM   66  P3  UNL     1     -10.710   3.259   1.823  1.00  0.00           P  
HETATM   67  O15 UNL     1      -9.689   2.729   2.782  1.00  0.00           O  
HETATM   68  O16 UNL     1     -11.998   3.980   2.696  1.00  0.00           O  
HETATM   69  O17 UNL     1     -10.086   4.481   0.843  1.00  0.00           O  
HETATM   70  H1  UNL     1      16.827  -2.196   3.620  1.00  0.00           H  
HETATM   71  H2  UNL     1      16.875  -2.217   1.826  1.00  0.00           H  
HETATM   72  H3  UNL     1      18.022  -3.152   2.760  1.00  0.00           H  
HETATM   73  H4  UNL     1      15.826  -4.228   3.878  1.00  0.00           H  
HETATM   74  H5  UNL     1      16.680  -4.915   2.503  1.00  0.00           H  
HETATM   75  H6  UNL     1      14.452  -5.142   1.851  1.00  0.00           H  
HETATM   76  H7  UNL     1      15.212  -3.907   0.865  1.00  0.00           H  
HETATM   77  H8  UNL     1      13.316  -3.208   3.155  1.00  0.00           H  
HETATM   78  H9  UNL     1      12.931  -3.403   1.375  1.00  0.00           H  
HETATM   79  H10 UNL     1      14.872  -1.446   2.754  1.00  0.00           H  
HETATM   80  H11 UNL     1      14.759  -1.710   0.944  1.00  0.00           H  
HETATM   81  H12 UNL     1      12.618  -0.685   2.992  1.00  0.00           H  
HETATM   82  H13 UNL     1      11.888   0.749   1.216  1.00  0.00           H  
HETATM   83  H14 UNL     1      14.152  -0.688  -0.433  1.00  0.00           H  
HETATM   84  H15 UNL     1      13.812   1.026  -0.475  1.00  0.00           H  
HETATM   85  H16 UNL     1      11.663  -1.188  -1.069  1.00  0.00           H  
HETATM   86  H17 UNL     1      11.076   0.131  -2.913  1.00  0.00           H  
HETATM   87  H18 UNL     1      13.605   1.818  -2.056  1.00  0.00           H  
HETATM   88  H19 UNL     1      13.061   1.498  -3.673  1.00  0.00           H  
HETATM   89  H20 UNL     1      12.691   3.898  -2.912  1.00  0.00           H  
HETATM   90  H21 UNL     1      10.535   4.519  -2.515  1.00  0.00           H  
HETATM   91  H22 UNL     1       9.170   3.087  -1.161  1.00  0.00           H  
HETATM   92  H23 UNL     1       9.907   1.570  -1.603  1.00  0.00           H  
HETATM   93  H24 UNL     1       8.951   2.124  -4.063  1.00  0.00           H  
HETATM   94  H25 UNL     1       8.293   3.582  -3.309  1.00  0.00           H  
HETATM   95  H26 UNL     1       7.729   0.658  -2.420  1.00  0.00           H  
HETATM   96  H27 UNL     1       6.661   1.592  -3.462  1.00  0.00           H  
HETATM   97  H28 UNL     1       6.571   3.299  -1.417  1.00  0.00           H  
HETATM   98  H29 UNL     1       6.962   0.532  -0.255  1.00  0.00           H  
HETATM   99  H30 UNL     1       5.211   1.659   1.243  1.00  0.00           H  
HETATM  100  H31 UNL     1       6.859   2.032   1.763  1.00  0.00           H  
HETATM  101  H32 UNL     1       2.222   4.336  -0.510  1.00  0.00           H  
HETATM  102  H33 UNL     1       2.688   3.001   0.631  1.00  0.00           H  
HETATM  103  H34 UNL     1       3.533   3.313  -2.302  1.00  0.00           H  
HETATM  104  H35 UNL     1       3.887   1.854  -1.283  1.00  0.00           H  
HETATM  105  H36 UNL     1       1.509   2.260  -2.764  1.00  0.00           H  
HETATM  106  H37 UNL     1       0.036  -0.013  -2.118  1.00  0.00           H  
HETATM  107  H38 UNL     1      -0.660   1.608  -1.886  1.00  0.00           H  
HETATM  108  H39 UNL     1      -1.254   1.014   0.487  1.00  0.00           H  
HETATM  109  H40 UNL     1      -0.464  -0.609   0.185  1.00  0.00           H  
HETATM  110  H41 UNL     1      -2.554  -1.273  -0.698  1.00  0.00           H  
HETATM  111  H42 UNL     1      -4.345  -0.830  -2.592  1.00  0.00           H  
HETATM  112  H43 UNL     1      -5.362   0.585  -3.745  1.00  0.00           H  
HETATM  113  H44 UNL     1      -6.676  -1.585  -1.673  1.00  0.00           H  
HETATM  114  H45 UNL     1      -6.955  -0.026  -2.646  1.00  0.00           H  
HETATM  115  H46 UNL     1      -7.623  -0.231  -0.945  1.00  0.00           H  
HETATM  116  H47 UNL     1      -6.791   1.846  -1.075  1.00  0.00           H  
HETATM  117  H48 UNL     1      -5.024   2.176  -0.759  1.00  0.00           H  
HETATM  118  H49 UNL     1      -6.097   1.499   0.515  1.00  0.00           H  
HETATM  119  H50 UNL     1      -4.989  -1.848  -0.181  1.00  0.00           H  
HETATM  120  H51 UNL     1      -4.315  -0.453   0.697  1.00  0.00           H  
HETATM  121  H52 UNL     1      -6.988  -0.262   3.700  1.00  0.00           H  
HETATM  122  H53 UNL     1     -10.373  -3.506   2.828  1.00  0.00           H  
HETATM  123  H54 UNL     1      -9.866  -2.112  -0.199  1.00  0.00           H  
HETATM  124  H55 UNL     1     -10.836  -1.984   1.279  1.00  0.00           H  
HETATM  125  H56 UNL     1      -9.848   0.415  -0.443  1.00  0.00           H  
HETATM  126  H57 UNL     1     -13.515   0.620  -0.079  1.00  0.00           H  
HETATM  127  H58 UNL     1     -14.403  -1.749   2.193  1.00  0.00           H  
HETATM  128  H59 UNL     1     -15.772  -5.985  -1.878  1.00  0.00           H  
HETATM  129  H60 UNL     1     -16.788  -4.905  -0.857  1.00  0.00           H  
HETATM  130  H61 UNL     1     -13.431  -2.500  -4.230  1.00  0.00           H  
HETATM  131  H62 UNL     1     -12.202  -0.786   2.281  1.00  0.00           H  
HETATM  132  H63 UNL     1     -14.152   0.882   1.930  1.00  0.00           H  
HETATM  133  H64 UNL     1     -10.426   0.766   2.225  1.00  0.00           H  
HETATM  134  H65 UNL     1     -12.796   4.007   2.086  1.00  0.00           H  
HETATM  135  H66 UNL     1     -10.020   5.323   1.373  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   13   89
CONECT   13   14   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   95   96
CONECT   17   18   18   97
CONECT   18   19   98
CONECT   19   20   99  100
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  101  102
CONECT   24   25  103  104
CONECT   25   26  105
CONECT   26   27   27   28
CONECT   28   29  106  107
CONECT   29   30  108  109
CONECT   30   31  110
CONECT   31   32   32   33
CONECT   33   34   35  111
CONECT   34  112
CONECT   35   36   37   38
CONECT   36  113  114  115
CONECT   37  116  117  118
CONECT   38   39  119  120
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  121
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  122
CONECT   47   48
CONECT   48   49  123  124
CONECT   49   50   64  125
CONECT   50   51
CONECT   51   52   62  126
CONECT   52   53   61
CONECT   53   54   54  127
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  128  129
CONECT   58   59   59
CONECT   59   60  130
CONECT   60   61   61
CONECT   62   63   64  131
CONECT   63  132
CONECT   64   65  133
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  134
CONECT   69  135
END

HMDB0062536
     RDKit          3D
(3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA
135137  0  0  0  0  0  0  0  0999 V2000
   16.9241   -2.8375    2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0350   -4.0168    2.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8342   -4.0822    1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7322   -3.1041    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950   -1.6912    1.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000   -0.7197    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002    0.0538    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3112    0.0374   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202   -0.2604   -1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9200    0.5129   -2.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6009    1.7303   -2.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935    3.0241   -2.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923    3.4089   -2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721    2.5116   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5396   -3.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    1.7021   -2.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8580    2.2587   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    1.5655   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    2.1965    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    3.6373    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    4.3659    1.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.4843    0.1862 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    3.5892   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    2.6746   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    2.0930   -1.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.3168   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016    1.0536    0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    0.7969   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366    0.2314   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -0.2452   -0.8269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.6194   -1.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    1.8190   -1.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.1120   -2.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8950    1.0696   -3.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413    0.0688   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8193   -0.4756   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8599    1.4779   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997   -0.7945    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2854   -0.7524    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642   -1.7203    2.3785 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.4918   -2.1544    2.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -0.8556    3.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781   -3.1106    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4631   -2.9496    1.8978 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.7753   -3.8901    0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4650   -3.4009    3.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213   -1.3955    1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1002   -1.4483    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5899   -0.1108    0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7374   -0.3212   -0.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8504   -0.2389    0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.6822   -1.4128    0.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3681   -2.0395    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0148   -3.0952    0.6195 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7448   -3.1503   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1022   -3.9805   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9640   -5.0555   -1.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6409   -3.7524   -2.9982 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8245   -2.7115   -3.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4734   -1.9101   -2.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9127   -2.0972   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4149    0.0923    1.6462 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2536    0.9539    2.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0587    0.7610    1.3390 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3045    2.0370    0.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7098    3.2588    1.8234 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.6886    2.7288    2.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9977    3.9799    2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0855    4.4812    0.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8265   -2.1961    3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8748   -2.2172    1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0225   -3.1517    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8255   -4.2276    3.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6804   -4.9146    2.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4518   -5.1425    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2119   -3.9070    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3155   -3.2077    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9314   -3.4031    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8721   -1.4458    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7590   -1.7098    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -0.6850    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875    0.7494    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1520   -0.6880   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8118    1.0264   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6630   -1.1884   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0763    0.1308   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6047    1.8179   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0609    1.4979   -3.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906    3.8983   -2.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5353    4.5189   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1705    3.0865   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    1.5696   -1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506    2.1239   -4.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930    3.5822   -3.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7294    0.6583   -2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    1.5921   -3.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    3.2993   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9620    0.5324   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    1.6591    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    2.0320    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    4.3360   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6877    3.0011    0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    3.3127   -2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    1.8536   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59130  1  0
 62131  1  1
 63132  1  0
 64133  1  1
 68134  1  0
 69135  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA	HMDB
(3E,8Z,11Z,14Z)-Eicosatetraenoyl-CoA	Generator, HMDB
(3E,8Z,11Z,14Z)-Icosatetra-8,11,14,17-enoyl-CoA	HMDB
(3E,8Z,11Z,14Z)-Eicosatetra-8,11,14,17-enoyl-CoA	Generator, HMDB
trans-3-cis-8,11,14-Icosatetraenoyl-CoA	HMDB
trans-3-cis-8,11,14-Eicosatetraenoyl-CoA	Generator, HMDB
(3E,8Z,11Z,14Z)-Icosatetraenoyl-coenzyme A	Generator, HMDB
(3E,8Z,11Z,14Z)-Eicosatetraenoyl-coenzyme A	Generator, HMDB
(3E,8Z,11Z,14Z)-Icosatetra-8,11,14,17-enoyl-coenzyme A	Generator, HMDB
(3E,8Z,11Z,14Z)-Eicosatetra-8,11,14,17-enoyl-coenzyme A	Generator, HMDB
trans-3-cis-8,11,14-Icosatetraenoyl-coenzyme A	Generator, HMDB
trans-3-cis-8,11,14-Eicosatetraenoyl-coenzyme A	Generator, HMDB
CoA(20:4(3E,8Z,11Z,14Z))	HMDB
GSH-3-OHKG	HMDB
Glutathionyl-3-hydroxykynurenine glucoside	HMDB

Chemical Formula

C₄₁H₆₆N₇O₁₇P₃S

Average Molecular Weight

1053.99

Monoisotopic Molecular Weight

1053.344875861

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3E,8Z,11Z,14Z)-icosa-3,8,11,14-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-{[2-({2-[(3E,8Z,11Z,14Z)-icosa-3,8,11,14-tetraenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/C\C=C/CCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,19-20,28-30,34-36,40,51-52H,4-7,10,13,16-18,21-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,20-19+/t30-,34-,35-,36+,40-/m1/s1

InChI Key

NMDSFUNRXZNGPT-KWTXTHDUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 3-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 3-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
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Imidolactam
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Primary amine
Carbonyl group
Alcohol
Organosulfur compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.41	ALOGPS
logP	0.93	ChemAxon
logS	-3.4	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	34	ChemAxon
Refractivity	259.52 m³·mol⁻¹	ChemAxon
Polarizability	104.92 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
DeepCCS	[M+H]+	270.752	30932474
DeepCCS	[M-H]-	269.028	30932474
DeepCCS	[M-2H]-	303.628	30932474
DeepCCS	[M+Na]+	277.311	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 10V, Positive-QTOF	splash10-000i-4901120200-a6b3683b2a9550db852b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 20V, Positive-QTOF	splash10-000i-1912140000-d2333c24176400a46756	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 40V, Positive-QTOF	splash10-000i-1900010000-1f2f41aa031c4ded9294	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 10V, Negative-QTOF	splash10-001r-9742430500-4c5f97b88c9e37f5a898	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 20V, Negative-QTOF	splash10-001i-5920210100-bbf02e068982dc1cb436	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-5955cde24469bbaed98c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 10V, Positive-QTOF	splash10-0udi-9000000000-4d5211d745decc755a12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 20V, Positive-QTOF	splash10-000i-7900100338-ff5e7fb5f74f03f25436	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 40V, Positive-QTOF	splash10-0002-0000690000-74a8cd7d329ae343882e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 10V, Negative-QTOF	splash10-0udi-9000000000-4770fd663bf449c5ade4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 20V, Negative-QTOF	splash10-0ug0-9010201300-19aa3b78c887e6351b83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA 40V, Negative-QTOF	splash10-004i-9002300302-09725f570f486caf840c	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for (3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA (HMDB0062536)

MOL for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

3D MOL for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

3D SDF for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

3D-SDF for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

PDB for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

3D PDB for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

SMILES for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

INCHI for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

Structure for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

3D Structure for HMDB0062536 ((3E,8Z,11Z,14Z)-Icosatetraenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra