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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:02:17 UTC

Update Date

2021-09-14 15:45:07 UTC

HMDB ID

HMDB0062354

Secondary Accession Numbers

HMDB62354

Metabolite Identification

Common Name

(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA

Description

(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA, also known as 3-keto-eicosa-8,11,14,17-all-cis-tetraenoyl-CoA, belongs to the class of organic compounds known as long-chain 3-oxoacyl CoAs. These are organic compounds containing a coenzyme A derivative which has a 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-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

  Mrv1652306201820062D          

 70 72  0  0  1  0            999 V2000
   10.4365   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0088   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522   -8.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8667   -8.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -7.3316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8667   -9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1522  -11.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379  -11.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7232  -11.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0088  -11.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944  -11.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2944  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5799   -9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0104   -3.2907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3430   -2.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7555   -4.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6755   -3.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9305   -4.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2404   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502   -7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -6.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -6.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -5.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -5.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911   -2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   -4.0316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1495   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6575   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3075   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -2.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8325   -3.6191    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.4825   -3.6191    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8909   -3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6205   -5.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2705   -5.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -5.5677    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455   -6.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7950   -3.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4083   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1306   -2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1227   -3.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4083   -4.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9510   -2.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8372   -3.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1227   -4.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8372   -4.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5516   -3.1752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1509   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5799   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8654   -8.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 69  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  2  0  0  0  0
 20 57  1  1  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 51  1  1  0  0  0
 24 23  1  0  0  0  0
 24 52  1  6  0  0  0
 32 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  9  1  0  0  0  0
 29 30  2  0  0  0  0
 31 33  1  0  0  0  0
 35 33  1  0  0  0  0
 32 31  1  0  0  0  0
 35 34  2  0  0  0  0
 35 40  1  0  0  0  0
 40 38  1  0  0  0  0
 38 36  1  0  0  0  0
 36 42  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  6  0  0  0
 42 49  1  0  0  0  0
 49 43  1  0  0  0  0
 43 50  1  0  0  0  0
 50 44  1  0  0  0  0
 49 45  2  0  0  0  0
 49 46  1  0  0  0  0
 50 47  2  0  0  0  0
 50 48  1  0  0  0  0
 51 44  1  0  0  0  0
 52 55  1  0  0  0  0
 55 53  1  0  0  0  0
 55 54  1  0  0  0  0
 55 56  2  0  0  0  0
 58 57  1  0  0  0  0
 59 57  1  0  0  0  0
 60 58  2  0  0  0  0
 61 58  1  0  0  0  0
 62 59  2  0  0  0  0
 63 60  1  0  0  0  0
 62 60  1  0  0  0  0
 64 61  2  0  0  0  0
 65 63  2  0  0  0  0
 66 63  1  0  0  0  0
 65 64  1  0  0  0  0
  1 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
M  END

HMDB0062354
     RDKit          3D
(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   17.9820   -2.1476    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -1.2408   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2815   -0.0072   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7516    1.1792   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3187    1.5365    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9936    2.4698   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1316    2.3685   -1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    1.3061   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302    0.0906   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118   -0.2960   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819    0.5003   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7006    0.8389    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626    0.5181    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5181   -0.2481    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   -1.5088    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223   -2.4382    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -1.8288    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -0.9026   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -1.2255   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    0.4051   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6332   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    1.4214   -2.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -0.1882   -2.1967 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.4599   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.9544    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.0397   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.9191   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    1.5060    0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.2823   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.1977   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.5022   -0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.1999   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    3.4552   -1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.7446   -0.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2961    2.8138    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.8479    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -0.4506    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    1.5665    2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426    0.4888    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.6004    1.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    1.1388    2.3805 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3709    1.9460    3.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180    1.4740    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0208   -0.5042    2.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1886   -1.3485    1.9583 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.2412   -1.8302    2.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812   -2.7322    1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9946   -0.4235    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9467   -1.1418    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6178   -0.3057   -0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5562   -1.0582   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8022   -0.5436   -1.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5525   -1.3387   -0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7135   -1.2496    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5388   -2.2348    1.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8987   -2.9567    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7086   -4.0669    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3385   -4.6488    1.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8869   -4.5814   -1.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2841   -4.0424   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5049   -2.9721   -2.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2933   -2.4144   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6887    0.8781   -1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7436    1.7888   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2655    0.9306   -0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6635    2.1248   -0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9320    3.2713    0.3663 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1782    2.6067    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3678    4.1038   -0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6511    4.3786    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0620   -1.9264    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3844   -1.9347    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8025   -3.1723    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6081   -1.8321   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414   -1.0518    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3892   -0.0789   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4428    2.0522   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3197    2.1695    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7057    0.6776    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6086    3.4305   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0316    3.2440   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    0.9983   -3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747    1.7062   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082   -0.6243   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1307   -1.2465   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350    1.4249   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809   -0.1452   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652306201820062D          

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M  END
> <DATABASE_ID>
HMDB0062354

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)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/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1

> <INCHI_KEY>
VVLBCJHQULSXJN-QWOXCLFSSA-N

> <FORMULA>
C41H64N7O18P3S

> <MOLECULAR_WEIGHT>
1067.98

> <EXACT_MASS>
1067.324140417

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
104.73206800752271

> <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-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
0.2616140505253856

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207324089076

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781124948

> <JCHEM_PKA_STRONGEST_BASIC>
4.006052989881179

> <JCHEM_POLAR_SURFACE_AREA>
380.6999999999999

> <JCHEM_REFRACTIVITY>
260.2115000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062354
     RDKit          3D
(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   17.9820   -2.1476    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -1.2408   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2815   -0.0072   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7516    1.1792   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3187    1.5365    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9936    2.4698   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1316    2.3685   -1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    1.3061   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302    0.0906   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118   -0.2960   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819    0.5003   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7006    0.8389    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626    0.5181    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5181   -0.2481    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   -1.5088    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223   -2.4382    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -1.8288    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -0.9026   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -1.2255   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    0.4051   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6332   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    1.4214   -2.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -0.1882   -2.1967 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.4599   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.9544    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.0397   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.9191   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    1.5060    0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.2823   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.1977   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.5022   -0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.1999   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    3.4552   -1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.7446   -0.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2961    2.8138    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.8479    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -0.4506    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    1.5665    2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426    0.4888    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.6004    1.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    1.1388    2.3805 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3709    1.9460    3.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180    1.4740    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0208   -0.5042    2.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1886   -1.3485    1.9583 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.2412   -1.8302    2.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812   -2.7322    1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9946   -0.4235    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9467   -1.1418    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6178   -0.3057   -0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5562   -1.0582   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8022   -0.5436   -1.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5525   -1.3387   -0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7135   -1.2496    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5388   -2.2348    1.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8987   -2.9567    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7086   -4.0669    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3385   -4.6488    1.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8869   -4.5814   -1.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2841   -4.0424   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5049   -2.9721   -2.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2933   -2.4144   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6887    0.8781   -1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7436    1.7888   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2655    0.9306   -0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6635    2.1248   -0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9320    3.2713    0.3663 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1782    2.6067    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3678    4.1038   -0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6511    4.3786    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0620   -1.9264    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3844   -1.9347    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8025   -3.1723    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6081   -1.8321   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414   -1.0518    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3892   -0.0789   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4428    2.0522   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3197    2.1695    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7057    0.6776    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6086    3.4305   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0316    3.2440   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    0.9983   -3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747    1.7062   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082   -0.6243   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1307   -1.2465   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350    1.4249   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809   -0.1452   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    1.3896    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    0.7884    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -0.2505   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    0.4286    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -1.2912    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520   -2.1118    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -3.3640    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -2.8876    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -1.2538    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -2.6101    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    0.4981    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625    1.2446    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -2.2659   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.9830   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -1.9612    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -0.8200    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0848    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.7682   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    0.3148   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    2.5697   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    3.0959   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.5396   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.1206   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    3.3356    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -0.5145    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -1.3038    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -0.6567   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    2.5999    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    1.0000    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    1.5916    3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361   -0.0299    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -0.2354    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712    1.3253    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7845   -2.4323    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7691   -1.4875    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748   -2.0994   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8454   -0.0324   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8952   -4.6075    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2762   -5.1289    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4588   -4.5053   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4333    1.1567   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9239    4.2838    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2616    4.4213   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-18         0                                  
HETATM    1  C   UNK     0      19.481 -14.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.816 -14.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.150 -13.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.483 -14.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.817 -13.686   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.151 -14.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.151 -15.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.485 -16.766   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      18.148 -13.686   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      31.485 -18.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.151 -19.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.151 -20.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.817 -21.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.483 -20.615   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.150 -21.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.816 -20.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.816 -19.076   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.482 -18.306   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.481 -15.996   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.019  -6.143   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      26.774  -5.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      27.544  -7.607   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.528  -6.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.004  -7.607   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.449  -8.853   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.427 -13.686   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.814 -14.456   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      14.094 -14.456   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.760 -13.686   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.426 -14.456   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.147 -11.376   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.760 -12.146   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      14.147  -9.836   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      11.479  -9.836   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.813  -9.066   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.480  -7.526   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.377  -5.422   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.147  -6.756   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.917  -5.422   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.813  -7.526   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.479  -6.756   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.814  -6.756   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      19.894  -6.756   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.974  -6.756   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      18.354  -5.216   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.354  -8.296   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.434  -5.216   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.434  -8.296   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      18.354  -6.756   0.000  0.00  0.00           P+0
HETATM   50  P   UNK     0      21.434  -6.756   0.000  0.00  0.00           P+0
HETATM   51  C   UNK     0      24.063  -5.667   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      25.098  -8.853   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      23.558 -10.393   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      26.638 -10.393   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0      25.098 -10.393   0.000  0.00  0.00           P+0
HETATM   56  O   UNK     0      25.098 -11.933   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      29.484  -5.667   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      30.629  -6.697   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.110  -4.260   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.962  -5.927   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      30.629  -8.237   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      31.642  -4.421   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      33.296  -6.697   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      31.962  -9.007   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      33.296  -8.237   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      34.630  -5.927   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      20.815 -13.686   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.149 -14.456   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.482 -13.686   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      22.149 -15.996   0.000  0.00  0.00           O+0
CONECT    1    9   19   67                                                  
CONECT    2   69    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9    1   27                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    1                                                            
CONECT   20   57   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22   20   24   25                                                  
CONECT   23   21   51   24                                                  
CONECT   24   22   23   52                                                  
CONECT   25   22                                                            
CONECT   26   28   27                                                       
CONECT   27   26    9                                                       
CONECT   28   29   26                                                       
CONECT   29   32   28   30                                                  
CONECT   30   29                                                            
CONECT   31   33   32                                                       
CONECT   32   29   31                                                       
CONECT   33   31   35                                                       
CONECT   34   35                                                            
CONECT   35   33   34   40                                                  
CONECT   36   38   42                                                       
CONECT   37   38                                                            
CONECT   38   40   36   37   39                                             
CONECT   39   38                                                            
CONECT   40   35   38   41                                                  
CONECT   41   40                                                            
CONECT   42   36   49                                                       
CONECT   43   49   50                                                       
CONECT   44   50   51                                                       
CONECT   45   49                                                            
CONECT   46   49                                                            
CONECT   47   50                                                            
CONECT   48   50                                                            
CONECT   49   42   43   45   46                                             
CONECT   50   43   44   47   48                                             
CONECT   51   23   44                                                       
CONECT   52   24   55                                                       
CONECT   53   55                                                            
CONECT   54   55                                                            
CONECT   55   52   53   54   56                                             
CONECT   56   55                                                            
CONECT   57   20   58   59                                                  
CONECT   58   57   60   61                                                  
CONECT   59   57   62                                                       
CONECT   60   58   63   62                                                  
CONECT   61   58   64                                                       
CONECT   62   59   60                                                       
CONECT   63   60   65   66                                                  
CONECT   64   61   65                                                       
CONECT   65   63   64                                                       
CONECT   66   63                                                            
CONECT   67    1   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69    2   68                                                       
CONECT   70   68                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

COMPND    HMDB0062354
HETATM    1  C1  UNL     1      17.982  -2.148   1.028  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.479  -1.241  -0.129  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.282  -0.007  -0.131  1.00  0.00           C  
HETATM    4  C4  UNL     1      17.752   1.179  -0.014  1.00  0.00           C  
HETATM    5  C5  UNL     1      16.319   1.536   0.131  1.00  0.00           C  
HETATM    6  C6  UNL     1      15.994   2.470  -0.939  1.00  0.00           C  
HETATM    7  C7  UNL     1      15.132   2.368  -1.865  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.201   1.306  -2.164  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.130   0.091  -1.410  1.00  0.00           C  
HETATM   10  C10 UNL     1      13.112  -0.296  -0.705  1.00  0.00           C  
HETATM   11  C11 UNL     1      11.882   0.500  -0.607  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.701   0.839   0.825  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.663   0.518   1.513  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.518  -0.248   0.899  1.00  0.00           C  
HETATM   15  C15 UNL     1       9.279  -1.509   1.636  1.00  0.00           C  
HETATM   16  C16 UNL     1       8.222  -2.438   1.189  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.860  -1.829   1.087  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.755  -0.903  -0.038  1.00  0.00           C  
HETATM   19  O1  UNL     1       7.333  -1.225  -1.097  1.00  0.00           O  
HETATM   20  C19 UNL     1       6.028   0.405  -0.090  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.603   0.633  -1.491  1.00  0.00           C  
HETATM   22  O2  UNL     1       6.240   1.421  -2.165  1.00  0.00           O  
HETATM   23  S1  UNL     1       4.224  -0.188  -2.197  1.00  0.00           S  
HETATM   24  C21 UNL     1       3.465  -1.460  -1.228  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.820  -0.954   0.076  1.00  0.00           C  
HETATM   26  N1  UNL     1       1.851  -0.040  -0.040  1.00  0.00           N  
HETATM   27  C23 UNL     1       0.836   0.919  -0.124  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.276   1.506   0.785  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.377   1.282  -1.529  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.788   2.198  -1.473  1.00  0.00           C  
HETATM   31  N2  UNL     1      -1.938   1.502  -0.851  1.00  0.00           N  
HETATM   32  C26 UNL     1      -3.138   2.200  -0.701  1.00  0.00           C  
HETATM   33  O4  UNL     1      -3.093   3.455  -1.131  1.00  0.00           O  
HETATM   34  C27 UNL     1      -4.404   1.745  -0.163  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.296   2.814   0.018  1.00  0.00           O  
HETATM   36  C28 UNL     1      -4.346   0.848   1.006  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.662  -0.451   0.711  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.585   1.567   2.110  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.743   0.489   1.506  1.00  0.00           C  
HETATM   40  O6  UNL     1      -6.443   1.600   1.899  1.00  0.00           O  
HETATM   41  P1  UNL     1      -8.008   1.139   2.381  1.00  0.00           P  
HETATM   42  O7  UNL     1      -8.371   1.946   3.594  1.00  0.00           O  
HETATM   43  O8  UNL     1      -9.118   1.474   1.146  1.00  0.00           O  
HETATM   44  O9  UNL     1      -8.021  -0.504   2.791  1.00  0.00           O  
HETATM   45  P2  UNL     1      -9.189  -1.349   1.958  1.00  0.00           P  
HETATM   46  O10 UNL     1     -10.241  -1.830   2.934  1.00  0.00           O  
HETATM   47  O11 UNL     1      -8.481  -2.732   1.291  1.00  0.00           O  
HETATM   48  O12 UNL     1      -9.995  -0.423   0.786  1.00  0.00           O  
HETATM   49  C32 UNL     1     -10.947  -1.142   0.134  1.00  0.00           C  
HETATM   50  C33 UNL     1     -11.618  -0.306  -0.924  1.00  0.00           C  
HETATM   51  O13 UNL     1     -12.556  -1.058  -1.622  1.00  0.00           O  
HETATM   52  C34 UNL     1     -13.802  -0.544  -1.442  1.00  0.00           C  
HETATM   53  N3  UNL     1     -14.552  -1.339  -0.487  1.00  0.00           N  
HETATM   54  C35 UNL     1     -14.714  -1.250   0.818  1.00  0.00           C  
HETATM   55  N4  UNL     1     -15.539  -2.235   1.266  1.00  0.00           N  
HETATM   56  C36 UNL     1     -15.899  -2.957   0.206  1.00  0.00           C  
HETATM   57  C37 UNL     1     -16.709  -4.067   0.025  1.00  0.00           C  
HETATM   58  N5  UNL     1     -17.338  -4.649   1.161  1.00  0.00           N  
HETATM   59  N6  UNL     1     -16.887  -4.581  -1.190  1.00  0.00           N  
HETATM   60  C38 UNL     1     -16.284  -4.042  -2.273  1.00  0.00           C  
HETATM   61  N7  UNL     1     -15.505  -2.972  -2.087  1.00  0.00           N  
HETATM   62  C39 UNL     1     -15.293  -2.414  -0.892  1.00  0.00           C  
HETATM   63  C40 UNL     1     -13.689   0.878  -1.026  1.00  0.00           C  
HETATM   64  O14 UNL     1     -13.744   1.789  -2.040  1.00  0.00           O  
HETATM   65  C41 UNL     1     -12.266   0.931  -0.440  1.00  0.00           C  
HETATM   66  O15 UNL     1     -11.664   2.125  -0.838  1.00  0.00           O  
HETATM   67  P3  UNL     1     -11.932   3.271   0.366  1.00  0.00           P  
HETATM   68  O16 UNL     1     -12.178   2.607   1.705  1.00  0.00           O  
HETATM   69  O17 UNL     1     -13.368   4.104  -0.046  1.00  0.00           O  
HETATM   70  O18 UNL     1     -10.651   4.379   0.407  1.00  0.00           O  
HETATM   71  H1  UNL     1      19.062  -1.926   1.128  1.00  0.00           H  
HETATM   72  H2  UNL     1      17.384  -1.935   1.942  1.00  0.00           H  
HETATM   73  H3  UNL     1      17.803  -3.172   0.708  1.00  0.00           H  
HETATM   74  H4  UNL     1      17.608  -1.832  -1.045  1.00  0.00           H  
HETATM   75  H5  UNL     1      16.441  -1.052   0.145  1.00  0.00           H  
HETATM   76  H6  UNL     1      19.389  -0.079  -0.247  1.00  0.00           H  
HETATM   77  H7  UNL     1      18.443   2.052  -0.028  1.00  0.00           H  
HETATM   78  H8  UNL     1      16.320   2.170   1.116  1.00  0.00           H  
HETATM   79  H9  UNL     1      15.706   0.678   0.279  1.00  0.00           H  
HETATM   80  H10 UNL     1      16.609   3.431  -0.912  1.00  0.00           H  
HETATM   81  H11 UNL     1      15.032   3.244  -2.611  1.00  0.00           H  
HETATM   82  H12 UNL     1      14.501   0.998  -3.271  1.00  0.00           H  
HETATM   83  H13 UNL     1      13.175   1.706  -2.384  1.00  0.00           H  
HETATM   84  H14 UNL     1      15.008  -0.624  -1.469  1.00  0.00           H  
HETATM   85  H15 UNL     1      13.131  -1.246  -0.128  1.00  0.00           H  
HETATM   86  H16 UNL     1      11.835   1.425  -1.182  1.00  0.00           H  
HETATM   87  H17 UNL     1      11.081  -0.145  -1.031  1.00  0.00           H  
HETATM   88  H18 UNL     1      12.531   1.390   1.286  1.00  0.00           H  
HETATM   89  H19 UNL     1      10.546   0.788   2.585  1.00  0.00           H  
HETATM   90  H20 UNL     1       9.524  -0.251  -0.160  1.00  0.00           H  
HETATM   91  H21 UNL     1       8.619   0.429   1.191  1.00  0.00           H  
HETATM   92  H22 UNL     1       9.053  -1.291   2.741  1.00  0.00           H  
HETATM   93  H23 UNL     1      10.252  -2.112   1.747  1.00  0.00           H  
HETATM   94  H24 UNL     1       8.185  -3.364   1.855  1.00  0.00           H  
HETATM   95  H25 UNL     1       8.433  -2.888   0.166  1.00  0.00           H  
HETATM   96  H26 UNL     1       6.571  -1.254   2.009  1.00  0.00           H  
HETATM   97  H27 UNL     1       6.077  -2.610   0.928  1.00  0.00           H  
HETATM   98  H28 UNL     1       5.270   0.498   0.686  1.00  0.00           H  
HETATM   99  H29 UNL     1       6.763   1.245   0.191  1.00  0.00           H  
HETATM  100  H30 UNL     1       4.208  -2.266  -0.954  1.00  0.00           H  
HETATM  101  H31 UNL     1       2.686  -1.983  -1.803  1.00  0.00           H  
HETATM  102  H32 UNL     1       2.351  -1.961   0.543  1.00  0.00           H  
HETATM  103  H33 UNL     1       3.637  -0.820   0.789  1.00  0.00           H  
HETATM  104  H34 UNL     1       1.796   0.085   1.345  1.00  0.00           H  
HETATM  105  H35 UNL     1       1.207   1.768  -2.104  1.00  0.00           H  
HETATM  106  H36 UNL     1       0.052   0.315  -2.001  1.00  0.00           H  
HETATM  107  H37 UNL     1      -1.068   2.570  -2.483  1.00  0.00           H  
HETATM  108  H38 UNL     1      -0.582   3.096  -0.870  1.00  0.00           H  
HETATM  109  H39 UNL     1      -1.747   0.540  -0.580  1.00  0.00           H  
HETATM  110  H40 UNL     1      -4.918   1.121  -0.996  1.00  0.00           H  
HETATM  111  H41 UNL     1      -5.040   3.336   0.804  1.00  0.00           H  
HETATM  112  H42 UNL     1      -2.645  -0.515   1.077  1.00  0.00           H  
HETATM  113  H43 UNL     1      -4.265  -1.304   1.176  1.00  0.00           H  
HETATM  114  H44 UNL     1      -3.683  -0.657  -0.401  1.00  0.00           H  
HETATM  115  H45 UNL     1      -3.318   2.600   1.824  1.00  0.00           H  
HETATM  116  H46 UNL     1      -2.645   1.000   2.290  1.00  0.00           H  
HETATM  117  H47 UNL     1      -4.143   1.592   3.059  1.00  0.00           H  
HETATM  118  H48 UNL     1      -6.236  -0.030   0.646  1.00  0.00           H  
HETATM  119  H49 UNL     1      -5.596  -0.235   2.315  1.00  0.00           H  
HETATM  120  H50 UNL     1      -8.571   1.325   0.294  1.00  0.00           H  
HETATM  121  H51 UNL     1      -7.784  -2.432   0.641  1.00  0.00           H  
HETATM  122  H52 UNL     1     -11.769  -1.488   0.825  1.00  0.00           H  
HETATM  123  H53 UNL     1     -10.575  -2.099  -0.306  1.00  0.00           H  
HETATM  124  H54 UNL     1     -10.845  -0.032  -1.708  1.00  0.00           H  
HETATM  125  H55 UNL     1     -14.406  -0.531  -2.402  1.00  0.00           H  
HETATM  126  H56 UNL     1     -14.243  -0.482   1.442  1.00  0.00           H  
HETATM  127  H57 UNL     1     -16.895  -4.608   2.118  1.00  0.00           H  
HETATM  128  H58 UNL     1     -18.276  -5.129   1.069  1.00  0.00           H  
HETATM  129  H59 UNL     1     -16.459  -4.505  -3.253  1.00  0.00           H  
HETATM  130  H60 UNL     1     -14.433   1.157  -0.246  1.00  0.00           H  
HETATM  131  H61 UNL     1     -12.857   1.908  -2.515  1.00  0.00           H  
HETATM  132  H62 UNL     1     -12.421   0.986   0.653  1.00  0.00           H  
HETATM  133  H63 UNL     1     -13.924   4.284   0.769  1.00  0.00           H  
HETATM  134  H64 UNL     1     -10.262   4.421  -0.494  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4    4   76
CONECT    4    5   77
CONECT    5    6   78   79
CONECT    6    7    7   80
CONECT    7    8   81
CONECT    8    9   82   83
CONECT    9   10   10   84
CONECT   10   11   85
CONECT   11   12   86   87
CONECT   12   13   13   88
CONECT   13   14   89
CONECT   14   15   90   91
CONECT   15   16   92   93
CONECT   16   17   94   95
CONECT   17   18   96   97
CONECT   18   19   19   20
CONECT   20   21   98   99
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25  100  101
CONECT   25   26  102  103
CONECT   26   27  104
CONECT   27   28   28   29
CONECT   29   30  105  106
CONECT   30   31  107  108
CONECT   31   32  109
CONECT   32   33   33   34
CONECT   34   35   36  110
CONECT   35  111
CONECT   36   37   38   39
CONECT   37  112  113  114
CONECT   38  115  116  117
CONECT   39   40  118  119
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  120
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  121
CONECT   48   49
CONECT   49   50  122  123
CONECT   50   51   65  124
CONECT   51   52
CONECT   52   53   63  125
CONECT   53   54   62
CONECT   54   55   55  126
CONECT   55   56
CONECT   56   57   57   62
CONECT   57   58   59
CONECT   58  127  128
CONECT   59   60   60
CONECT   60   61  129
CONECT   61   62   62
CONECT   63   64   65  130
CONECT   64  131
CONECT   65   66  132
CONECT   66   67
CONECT   67   68   68   69   70
CONECT   69  133
CONECT   70  134
END

HMDB0062354
     RDKit          3D
(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA
134136  0  0  0  0  0  0  0  0999 V2000
   17.9820   -2.1476    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -1.2408   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2815   -0.0072   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7516    1.1792   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3187    1.5365    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9936    2.4698   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1316    2.3685   -1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    1.3061   -2.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1302    0.0906   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118   -0.2960   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819    0.5003   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7006    0.8389    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626    0.5181    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5181   -0.2481    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793   -1.5088    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223   -2.4382    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -1.8288    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -0.9026   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -1.2255   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    0.4051   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.6332   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    1.4214   -2.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -0.1882   -2.1967 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.4599   -1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -0.9544    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.0397   -0.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.9191   -0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    1.5060    0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    1.2823   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.1977   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    1.5022   -0.8511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.1999   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    3.4552   -1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.7446   -0.1635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2961    2.8138    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    0.8479    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -0.4506    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    1.5665    2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426    0.4888    1.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    1.6004    1.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0076    1.1388    2.3805 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3709    1.9460    3.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1180    1.4740    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0208   -0.5042    2.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1886   -1.3485    1.9583 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.2412   -1.8302    2.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4812   -2.7322    1.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9946   -0.4235    0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9467   -1.1418    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6178   -0.3057   -0.9240 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5562   -1.0582   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8022   -0.5436   -1.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.5525   -1.3387   -0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7135   -1.2496    0.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5388   -2.2348    1.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8987   -2.9567    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7086   -4.0669    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3385   -4.6488    1.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8869   -4.5814   -1.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2841   -4.0424   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5049   -2.9721   -2.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2933   -2.4144   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6887    0.8781   -1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7436    1.7888   -2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2655    0.9306   -0.4396 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6635    2.1248   -0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9320    3.2713    0.3663 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.1782    2.6067    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3678    4.1038   -0.0457 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6511    4.3786    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0620   -1.9264    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3844   -1.9347    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8025   -3.1723    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6081   -1.8321   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414   -1.0518    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3892   -0.0789   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4428    2.0522   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3197    2.1695    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7057    0.6776    0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6086    3.4305   -0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0316    3.2440   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    0.9983   -3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747    1.7062   -2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0082   -0.6243   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1307   -1.2465   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8350    1.4249   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0809   -0.1452   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    1.3896    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    0.7884    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -0.2505   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    0.4286    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -1.2912    2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520   -2.1118    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853   -3.3640    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -2.8876    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -1.2538    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -2.6101    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699    0.4981    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625    1.2446    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -2.2659   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859   -1.9830   -1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -1.9612    0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -0.8200    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0848    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.7682   -2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    0.3148   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    2.5697   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    3.0959   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.5396   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    1.1206   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402    3.3356    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -0.5145    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -1.3038    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -0.6567   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    2.5999    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453    1.0000    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    1.5916    3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2361   -0.0299    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -0.2354    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5712    1.3253    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7845   -2.4323    0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7691   -1.4875    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748   -2.0994   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8454   -0.0324   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4063   -0.5305   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8952   -4.6075    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2762   -5.1289    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4588   -4.5053   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4333    1.1567   -0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8575    1.9079   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4212    0.9857    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9239    4.2838    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2616    4.4213   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  4  5  1  0
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  9 10  2  0
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 70134  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(8Z,11Z,14Z,17Z)-3-Oxoeicosatetraenoyl-CoA	ChEBI
(8Z,11Z,14Z,17Z)-3-Oxoeicosatetraenoyl-coenzyme A	ChEBI
(8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-coenzyme A	ChEBI
3-oxo-all-cis-Eicosa-8,11,14,17-tetraenoyl-CoA	HMDB
3-oxo-all-cis-Eicosa-8,11,14,17-tetraenoyl-coenzyme A	HMDB
3-oxo-Eicosa-8,11,14,17-all-cis-tetraenoyl-CoA	HMDB
3-oxo-Eicosa-8,11,14,17-all-cis-tetraenoyl-coenzyme A	HMDB
3-Keto-eicosa-8,11,14,17-all-cis-tetraenoyl-CoA	HMDB
3-Keto-eicosa-8,11,14,17-all-cis-tetraenoyl-coenzyme A	HMDB

Chemical Formula

C₄₁H₆₄N₇O₁₈P₃S

Average Molecular Weight

1067.98

Monoisotopic Molecular Weight

1067.324140417

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]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-2,2-dimethyl-3-({2-[(2-{[(8Z,11Z,14Z,17Z)-3-oxoicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)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/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1

InChI Key

VVLBCJHQULSXJN-QWOXCLFSSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain 3-oxoacyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
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
1,3-dicarbonyl compound
Imidolactam
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Ketone
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
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

long-chain fatty acyl-CoA (CHEBI:71574 )
3-oxo-fatty acyl-CoA (CHEBI:71574 )
unsaturated fatty acyl-CoA (CHEBI:71574 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062354)

Process

Not Available

Role

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	15 g/l	ALOGPS
LogP	-0.04	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.91	ALOGPS
logP	0.26	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	380.7 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	260.21 m³·mol⁻¹	ChemAxon
Polarizability	104.73 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]+	272.167	30932474
DeepCCS	[M-H]-	270.147	30932474
DeepCCS	[M-2H]-	305.841	30932474
DeepCCS	[M+Na]+	280.299	30932474
AllCCS	[M+H]+	304.9	32859911
AllCCS	[M+H-H2O]+	305.4	32859911
AllCCS	[M+NH4]+	304.4	32859911
AllCCS	[M+Na]+	304.2	32859911
AllCCS	[M-H]-	317.4	32859911
AllCCS	[M+Na-2H]-	323.6	32859911
AllCCS	[M+HCOO]-	330.3	32859911

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 - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 10V, Positive-QTOF	splash10-00di-0900000000-b85289bb063f622b0b7f	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 20V, Positive-QTOF	splash10-0a4i-1900000000-a5281b813fb1f2e0a5e7	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 40V, Positive-QTOF	splash10-0fe1-9200000000-0d799ceb8286c28bbdf4	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 10V, Positive-QTOF	splash10-0gb9-9100000001-3b3e14b3259d01e21e86	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 20V, Positive-QTOF	splash10-0019-9500000035-823473ee30d4468be596	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 40V, Positive-QTOF	splash10-03di-0100490000-fd1bd9eb11967f0918a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 10V, Negative-QTOF	splash10-014i-9000000000-ef93a274d4d905c0bd91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 20V, Negative-QTOF	splash10-016s-9100101130-f53dcdd3426ddf46f03b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA 40V, Negative-QTOF	splash10-00p1-9101201301-f94fa1618d32e3fc18ee	2021-09-22	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

28533666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70698358

PDB ID

Not Available

ChEBI ID

71574

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 (8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA (HMDB0062354)

MOL for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

3D MOL for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

3D SDF for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

3D-SDF for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

PDB for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

3D PDB for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

SMILES for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

INCHI for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

Structure for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

3D Structure for HMDB0062354 ((8Z,11Z,14Z,17Z)-3-Oxoicosatetraenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra