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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-02-24 01:29:45 UTC

Update Date

2023-02-21 17:30:41 UTC

HMDB ID

HMDB0062202

Secondary Accession Numbers

HMDB62202

Metabolite Identification

Common Name

(3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA

Description

(3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA, also known as 3(S)-hydroxy-all-cis-8,11,14,17-eicosatetraenoyl-CoA, 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. (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-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

      
  Mrv1652307201902252D          

 70 72  0  0  1  0            999 V2000
   16.8256   -2.5475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1582   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5707   -3.3320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4907   -2.5475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7457   -3.3320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0555   -3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799   -6.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8227   -7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654   -7.0010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510   -6.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -7.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -5.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510   -5.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -4.5259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9649   -4.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -4.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1083   -3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8062   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -3.2884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9647   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8227   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4727   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1227   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -3.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977   -2.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977   -3.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -2.8759    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977   -2.8759    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.7061   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2607   -3.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4357   -4.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0857   -4.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2607   -4.8246    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.2607   -5.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6102   -2.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2234   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9457   -1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9378   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2234   -3.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7663   -1.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6524   -2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9380   -4.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6524   -3.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3668   -2.4320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5319   -6.5796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3898   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6754   -6.9921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9609   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2464   -7.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2464   -6.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1043   -6.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1043  -10.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8187  -10.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5332  -10.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2475  -10.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9621  -10.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9621   -9.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6766   -9.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6766   -8.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9621   -7.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9621   -6.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2475   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5332   -6.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8187   -6.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1043   -9.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3899   -9.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6754   -7.8171    0.0000 O   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
 13 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 16 14  1  0  0  0  0
 13 12  1  0  0  0  0
 16 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 19  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
 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
 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
 32 25  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
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 53  1  0  0  0  0
 53 52  2  0  0  0  0
 53 48  1  0  0  0  0
 49 54  1  0  0  0  0
 68 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 54  1  0  0  0  0
 68 69  1  0  0  0  0
 50 70  1  6  0  0  0
M  END

HMDB0062202
     RDKit          3D
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA
136138  0  0  0  0  0  0  0  0999 V2000
   17.1640    4.0614    2.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9175    2.5868    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1836    1.8964    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4113    1.3333    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4848    1.2809   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2439   -0.1432   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0550   -0.6775   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    0.0427   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1654   -0.5672    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9795   -1.0634    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0973   -1.1020   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142   -2.4964   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697   -2.8889   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   -2.0204   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -1.8601   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009   -0.9683   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    0.4010   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.1935    0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9416    2.4776    0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070    0.5624    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258    1.1961    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151    2.2537    2.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.5968    2.3910 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.3565    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.5996   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.1046   -1.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.9242   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.1380   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -1.6232   -2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -2.7214   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.2373   -1.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -3.1805   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -4.4004   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -2.7814   -0.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5400   -3.9146    0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -2.0752   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -2.9784   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -0.8624   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -1.7550   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759   -1.1181   -0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497   -0.7950    0.6171 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9149   -1.5354    1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8527   -1.4207    0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098    0.8527    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4282    1.1575    2.2865 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5484    1.4649    3.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4312   -0.1925    2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4520    2.4652    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0284    2.1342    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9765    3.1756    0.1663 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4776    2.7036   -1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5891    1.9557   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4052    0.5395   -1.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3858   -0.0388   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6570   -1.3614   -1.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8190   -1.5959   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5348   -2.7531   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0631   -4.0176   -1.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7160   -2.6585   -0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2222   -1.4762    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4969   -0.3572   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3289   -0.3732   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0302    2.1844    0.6382 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.3877    2.4215    0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1926    3.3735    1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7659    4.5726    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9579    5.6840    1.9000 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.9336    5.5437    2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7976    7.2453    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5544    5.6107    2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1674    4.6987    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1577    4.0726    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3515    4.3892    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5452    2.1410    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1115    2.4648    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9810    1.8408    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3827    0.8352    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6156    1.8874   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0864    1.6586   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1206   -0.7971   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9311   -1.7613   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0621    1.1056   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1287    0.1193   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7732   -0.5769    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675   -1.5003    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   -0.4025   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6073   -0.7485   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

      
  Mrv1652307201902252D          

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M  END
> <DATABASE_ID>
HMDB0062202

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@H](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/C41H66N7O18P3S/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/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,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-/t29-,30+,34+,35+,36-,40+/m0/s1

> <INCHI_KEY>
PCGPHLMAAZKQFQ-LXHLOETDSA-N

> <FORMULA>
C41H66N7O18P3S

> <MOLECULAR_WEIGHT>
1069.99

> <EXACT_MASS>
1069.339790481

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
104.20450732105434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

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

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
-0.3019136548146275

> <ALOGPS_LOGS>
-3.19

> <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>
383.8599999999999

> <JCHEM_REFRACTIVITY>
261.0338

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-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-{[(3S,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062202
     RDKit          3D
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA
136138  0  0  0  0  0  0  0  0999 V2000
   17.1640    4.0614    2.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9175    2.5868    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1836    1.8964    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4113    1.3333    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4848    1.2809   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2439   -0.1432   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0550   -0.6775   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    0.0427   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1654   -0.5672    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9795   -1.0634    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0973   -1.1020   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142   -2.4964   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697   -2.8889   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   -2.0204   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -1.8601   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009   -0.9683   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    0.4010   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.1935    0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9416    2.4776    0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070    0.5624    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258    1.1961    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151    2.2537    2.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.5968    2.3910 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.3565    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.5996   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.1046   -1.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.9242   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.1380   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -1.6232   -2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -2.7214   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.2373   -1.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -3.1805   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -4.4004   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -2.7814   -0.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5400   -3.9146    0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -2.0752   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -2.9784   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -0.8624   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -1.7550   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759   -1.1181   -0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497   -0.7950    0.6171 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9149   -1.5354    1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8527   -1.4207    0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098    0.8527    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4282    1.1575    2.2865 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5484    1.4649    3.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4312   -0.1925    2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4520    2.4652    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0284    2.1342    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9765    3.1756    0.1663 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4776    2.7036   -1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5891    1.9557   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4052    0.5395   -1.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3858   -0.0388   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6570   -1.3614   -1.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8190   -1.5959   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5348   -2.7531   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0631   -4.0176   -1.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7160   -2.6585   -0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2222   -1.4762    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4969   -0.3572   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3289   -0.3732   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0302    2.1844    0.6382 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.3877    2.4215    0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1926    3.3735    1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7659    4.5726    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9579    5.6840    1.9000 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.9336    5.5437    2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7976    7.2453    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5544    5.6107    2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1674    4.6987    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1577    4.0726    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3515    4.3892    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5452    2.1410    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1115    2.4648    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9810    1.8408    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3827    0.8352    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6156    1.8874   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0864    1.6586   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1206   -0.7971   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9311   -1.7613   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0621    1.1056   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1287    0.1193   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7732   -0.5769    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675   -1.5003    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   -0.4025   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6073   -0.7485   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5407   -3.1742   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -3.9521   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047   -1.0524    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -2.5991    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -1.5242   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437   -2.8531   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863   -0.9379   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -1.5521    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211    0.4957    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951    0.9405   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    1.2297   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    2.5225    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -0.5208    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    0.5644    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.0055    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -1.0234    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    1.2275    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    1.3075   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    0.0386   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.9647   -3.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -0.8178   -3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -3.2071   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -3.4589   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -1.2470   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -2.0993    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -4.4798    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547   -3.7999   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -2.3368   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -3.3575   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -1.2328   -2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -0.1782   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2324   -0.3524   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973   -2.7505    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -1.1461    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7489   -2.1367   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2258   -0.5417    3.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2011    2.0615   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5321    1.1481    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4180    4.1123    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4205    2.3211   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5114    0.4408   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5873   -4.8821   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1948   -4.0768   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1644   -1.4978    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6849    1.3310    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7283    1.9552    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9418    3.3574    2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1369    7.2731    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0914    4.9720    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  9 10  2  0
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 70136  1  0
M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      31.408  -4.755   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      30.162  -3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      30.932  -6.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.916  -4.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.392  -6.220   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      31.837  -7.466   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      18.816 -12.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.202 -13.069   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      17.482 -13.069   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      16.149 -12.299   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.815 -13.069   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.535  -9.988   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.149 -10.758   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      17.535  -8.448   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      14.868  -8.448   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.201  -7.678   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.869  -6.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.765  -4.035   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.535  -5.368   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.305  -4.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.201  -6.138   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.867  -5.368   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.202  -5.368   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      23.282  -5.368   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      26.362  -5.368   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      21.742  -3.828   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      21.742  -6.908   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      24.822  -3.828   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      24.822  -6.908   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0      21.742  -5.368   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0      24.822  -5.368   0.000  0.00  0.00           P+0
HETATM   32  C   UNK     0      27.451  -4.279   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      28.487  -7.466   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      26.947  -9.006   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      30.027  -9.006   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0      28.487  -9.006   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0      28.487 -10.546   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      32.872  -4.279   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      34.017  -5.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.499  -2.873   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.351  -4.540   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      34.017  -6.850   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      35.030  -3.033   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      36.684  -5.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      35.351  -7.620   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      36.684  -6.850   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      38.018  -4.540   0.000  0.00  0.00           N+0
HETATM   48  S   UNK     0      21.526 -12.282   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0      26.861 -12.282   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      25.527 -13.052   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.194 -12.282   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      22.860 -14.592   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      22.860 -13.052   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.195 -13.052   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.195 -19.212   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.528 -19.982   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      30.862 -19.212   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.195 -19.982   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      33.529 -19.212   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.529 -17.672   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      34.863 -16.902   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      34.863 -15.362   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      33.529 -14.592   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.529 -13.052   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.195 -12.282   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      30.862 -13.052   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      29.528 -12.282   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      28.195 -17.672   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.861 -16.902   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      25.527 -14.592   0.000  0.00  0.00           O+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   10    7                                                       
CONECT   10   13    9   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   21   17   18   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   53                                                       
CONECT   49   50   54                                                       
CONECT   50   49   51   70                                                  
CONECT   51   50   53                                                       
CONECT   52   53                                                            
CONECT   53   51   52   48                                                  
CONECT   54   49   67                                                       
CONECT   55   68   56                                                       
CONECT   56   55   57                                                       
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   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   54                                                       
CONECT   68   55   69                                                       
CONECT   69   68                                                            
CONECT   70   50                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

COMPND    HMDB0062202
HETATM    1  C1  UNL     1      17.164   4.061   2.533  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.917   2.587   2.195  1.00  0.00           C  
HETATM    3  C3  UNL     1      18.184   1.896   1.887  1.00  0.00           C  
HETATM    4  C4  UNL     1      18.411   1.333   0.733  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.485   1.281  -0.437  1.00  0.00           C  
HETATM    6  C6  UNL     1      17.244  -0.143  -0.737  1.00  0.00           C  
HETATM    7  C7  UNL     1      16.055  -0.678  -0.698  1.00  0.00           C  
HETATM    8  C8  UNL     1      14.805   0.043  -0.357  1.00  0.00           C  
HETATM    9  C9  UNL     1      14.165  -0.567   0.842  1.00  0.00           C  
HETATM   10  C10 UNL     1      12.979  -1.063   0.827  1.00  0.00           C  
HETATM   11  C11 UNL     1      12.097  -1.102  -0.356  1.00  0.00           C  
HETATM   12  C12 UNL     1      11.714  -2.496  -0.686  1.00  0.00           C  
HETATM   13  C13 UNL     1      10.470  -2.889  -0.643  1.00  0.00           C  
HETATM   14  C14 UNL     1       9.360  -2.020  -0.271  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.302  -1.860  -1.349  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.201  -0.968  -0.801  1.00  0.00           C  
HETATM   17  C17 UNL     1       7.612   0.401  -0.450  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.443   1.194   0.135  1.00  0.00           C  
HETATM   19  O1  UNL     1       6.942   2.478   0.417  1.00  0.00           O  
HETATM   20  C19 UNL     1       6.107   0.562   1.444  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.026   1.196   2.226  1.00  0.00           C  
HETATM   22  O2  UNL     1       5.315   2.254   2.825  1.00  0.00           O  
HETATM   23  S1  UNL     1       3.368   0.597   2.391  1.00  0.00           S  
HETATM   24  C21 UNL     1       2.829  -0.356   0.972  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.483   0.600  -0.147  1.00  0.00           C  
HETATM   26  N1  UNL     1       2.008  -0.105  -1.325  1.00  0.00           N  
HETATM   27  C23 UNL     1       0.889  -0.924  -1.236  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.260  -1.138  -0.176  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.353  -1.623  -2.470  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.598  -2.721  -2.140  1.00  0.00           C  
HETATM   31  N2  UNL     1      -1.764  -2.237  -1.362  1.00  0.00           N  
HETATM   32  C26 UNL     1      -2.750  -3.181  -0.975  1.00  0.00           C  
HETATM   33  O4  UNL     1      -2.643  -4.400  -1.304  1.00  0.00           O  
HETATM   34  C27 UNL     1      -3.919  -2.781  -0.177  1.00  0.00           C  
HETATM   35  O5  UNL     1      -4.540  -3.915   0.399  1.00  0.00           O  
HETATM   36  C28 UNL     1      -5.010  -2.075  -1.009  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.516  -2.978  -2.093  1.00  0.00           C  
HETATM   38  C30 UNL     1      -4.424  -0.862  -1.674  1.00  0.00           C  
HETATM   39  C31 UNL     1      -6.088  -1.755  -0.024  1.00  0.00           C  
HETATM   40  O6  UNL     1      -7.176  -1.118  -0.563  1.00  0.00           O  
HETATM   41  P1  UNL     1      -8.350  -0.795   0.617  1.00  0.00           P  
HETATM   42  O7  UNL     1      -7.915  -1.535   1.882  1.00  0.00           O  
HETATM   43  O8  UNL     1      -9.853  -1.421   0.199  1.00  0.00           O  
HETATM   44  O9  UNL     1      -8.510   0.853   0.897  1.00  0.00           O  
HETATM   45  P2  UNL     1      -9.428   1.158   2.287  1.00  0.00           P  
HETATM   46  O10 UNL     1      -8.548   1.465   3.448  1.00  0.00           O  
HETATM   47  O11 UNL     1     -10.431  -0.192   2.552  1.00  0.00           O  
HETATM   48  O12 UNL     1     -10.452   2.465   1.903  1.00  0.00           O  
HETATM   49  C32 UNL     1     -11.028   2.134   0.686  1.00  0.00           C  
HETATM   50  C33 UNL     1     -11.976   3.176   0.166  1.00  0.00           C  
HETATM   51  O13 UNL     1     -12.478   2.704  -1.045  1.00  0.00           O  
HETATM   52  C34 UNL     1     -13.589   1.956  -0.771  1.00  0.00           C  
HETATM   53  N3  UNL     1     -13.405   0.539  -1.057  1.00  0.00           N  
HETATM   54  C35 UNL     1     -12.386  -0.039  -1.675  1.00  0.00           C  
HETATM   55  N4  UNL     1     -12.657  -1.361  -1.705  1.00  0.00           N  
HETATM   56  C36 UNL     1     -13.819  -1.596  -1.118  1.00  0.00           C  
HETATM   57  C37 UNL     1     -14.535  -2.753  -0.891  1.00  0.00           C  
HETATM   58  N5  UNL     1     -14.063  -4.018  -1.310  1.00  0.00           N  
HETATM   59  N6  UNL     1     -15.716  -2.658  -0.253  1.00  0.00           N  
HETATM   60  C38 UNL     1     -16.222  -1.476   0.171  1.00  0.00           C  
HETATM   61  N7  UNL     1     -15.497  -0.357  -0.066  1.00  0.00           N  
HETATM   62  C39 UNL     1     -14.329  -0.373  -0.686  1.00  0.00           C  
HETATM   63  C40 UNL     1     -14.030   2.184   0.638  1.00  0.00           C  
HETATM   64  O14 UNL     1     -15.388   2.421   0.778  1.00  0.00           O  
HETATM   65  C41 UNL     1     -13.193   3.374   1.046  1.00  0.00           C  
HETATM   66  O15 UNL     1     -13.766   4.573   0.649  1.00  0.00           O  
HETATM   67  P3  UNL     1     -13.958   5.684   1.900  1.00  0.00           P  
HETATM   68  O16 UNL     1     -12.934   5.544   2.979  1.00  0.00           O  
HETATM   69  O17 UNL     1     -13.798   7.245   1.230  1.00  0.00           O  
HETATM   70  O18 UNL     1     -15.554   5.611   2.511  1.00  0.00           O  
HETATM   71  H1  UNL     1      17.167   4.699   1.634  1.00  0.00           H  
HETATM   72  H2  UNL     1      18.158   4.073   3.049  1.00  0.00           H  
HETATM   73  H3  UNL     1      16.352   4.389   3.182  1.00  0.00           H  
HETATM   74  H4  UNL     1      16.545   2.141   3.166  1.00  0.00           H  
HETATM   75  H5  UNL     1      16.111   2.465   1.486  1.00  0.00           H  
HETATM   76  H6  UNL     1      18.981   1.841   2.652  1.00  0.00           H  
HETATM   77  H7  UNL     1      19.383   0.835   0.582  1.00  0.00           H  
HETATM   78  H8  UNL     1      16.616   1.887  -0.374  1.00  0.00           H  
HETATM   79  H9  UNL     1      18.086   1.659  -1.343  1.00  0.00           H  
HETATM   80  H10 UNL     1      18.121  -0.797  -1.005  1.00  0.00           H  
HETATM   81  H11 UNL     1      15.931  -1.761  -0.933  1.00  0.00           H  
HETATM   82  H12 UNL     1      15.062   1.106  -0.081  1.00  0.00           H  
HETATM   83  H13 UNL     1      14.129   0.119  -1.205  1.00  0.00           H  
HETATM   84  H14 UNL     1      14.773  -0.577   1.775  1.00  0.00           H  
HETATM   85  H15 UNL     1      12.567  -1.500   1.760  1.00  0.00           H  
HETATM   86  H16 UNL     1      11.283  -0.402  -0.185  1.00  0.00           H  
HETATM   87  H17 UNL     1      12.607  -0.749  -1.306  1.00  0.00           H  
HETATM   88  H18 UNL     1      12.541  -3.174  -0.965  1.00  0.00           H  
HETATM   89  H19 UNL     1      10.226  -3.952  -0.906  1.00  0.00           H  
HETATM   90  H20 UNL     1       9.605  -1.052   0.164  1.00  0.00           H  
HETATM   91  H21 UNL     1       8.800  -2.599   0.553  1.00  0.00           H  
HETATM   92  H22 UNL     1       8.680  -1.524  -2.311  1.00  0.00           H  
HETATM   93  H23 UNL     1       7.844  -2.853  -1.485  1.00  0.00           H  
HETATM   94  H24 UNL     1       6.386  -0.938  -1.563  1.00  0.00           H  
HETATM   95  H25 UNL     1       6.765  -1.552   0.045  1.00  0.00           H  
HETATM   96  H26 UNL     1       8.421   0.496   0.279  1.00  0.00           H  
HETATM   97  H27 UNL     1       7.895   0.941  -1.400  1.00  0.00           H  
HETATM   98  H28 UNL     1       5.617   1.230  -0.578  1.00  0.00           H  
HETATM   99  H29 UNL     1       7.351   2.522   1.311  1.00  0.00           H  
HETATM  100  H30 UNL     1       5.831  -0.521   1.367  1.00  0.00           H  
HETATM  101  H31 UNL     1       7.065   0.564   2.049  1.00  0.00           H  
HETATM  102  H32 UNL     1       3.671  -1.006   0.634  1.00  0.00           H  
HETATM  103  H33 UNL     1       2.005  -1.023   1.230  1.00  0.00           H  
HETATM  104  H34 UNL     1       1.618   1.228   0.258  1.00  0.00           H  
HETATM  105  H35 UNL     1       3.287   1.307  -0.380  1.00  0.00           H  
HETATM  106  H36 UNL     1       2.545   0.039  -2.201  1.00  0.00           H  
HETATM  107  H37 UNL     1       1.150  -1.965  -3.139  1.00  0.00           H  
HETATM  108  H38 UNL     1      -0.222  -0.818  -3.032  1.00  0.00           H  
HETATM  109  H39 UNL     1      -0.937  -3.207  -3.055  1.00  0.00           H  
HETATM  110  H40 UNL     1      -0.066  -3.459  -1.463  1.00  0.00           H  
HETATM  111  H41 UNL     1      -1.833  -1.247  -1.104  1.00  0.00           H  
HETATM  112  H42 UNL     1      -3.653  -2.099   0.642  1.00  0.00           H  
HETATM  113  H43 UNL     1      -3.879  -4.480   0.875  1.00  0.00           H  
HETATM  114  H44 UNL     1      -6.155  -3.800  -1.756  1.00  0.00           H  
HETATM  115  H45 UNL     1      -6.146  -2.337  -2.777  1.00  0.00           H  
HETATM  116  H46 UNL     1      -4.661  -3.357  -2.699  1.00  0.00           H  
HETATM  117  H47 UNL     1      -3.717  -1.233  -2.435  1.00  0.00           H  
HETATM  118  H48 UNL     1      -3.946  -0.178  -0.977  1.00  0.00           H  
HETATM  119  H49 UNL     1      -5.232  -0.352  -2.264  1.00  0.00           H  
HETATM  120  H50 UNL     1      -6.397  -2.750   0.420  1.00  0.00           H  
HETATM  121  H51 UNL     1      -5.697  -1.146   0.828  1.00  0.00           H  
HETATM  122  H52 UNL     1      -9.749  -2.137  -0.474  1.00  0.00           H  
HETATM  123  H53 UNL     1     -10.226  -0.542   3.450  1.00  0.00           H  
HETATM  124  H54 UNL     1     -10.201   2.062  -0.054  1.00  0.00           H  
HETATM  125  H55 UNL     1     -11.532   1.148   0.830  1.00  0.00           H  
HETATM  126  H56 UNL     1     -11.418   4.112   0.064  1.00  0.00           H  
HETATM  127  H57 UNL     1     -14.420   2.321  -1.443  1.00  0.00           H  
HETATM  128  H58 UNL     1     -11.511   0.441  -2.072  1.00  0.00           H  
HETATM  129  H59 UNL     1     -14.587  -4.882  -1.069  1.00  0.00           H  
HETATM  130  H60 UNL     1     -13.195  -4.077  -1.861  1.00  0.00           H  
HETATM  131  H61 UNL     1     -17.164  -1.498   0.668  1.00  0.00           H  
HETATM  132  H62 UNL     1     -13.685   1.331   1.296  1.00  0.00           H  
HETATM  133  H63 UNL     1     -15.728   1.955   1.583  1.00  0.00           H  
HETATM  134  H64 UNL     1     -12.942   3.357   2.126  1.00  0.00           H  
HETATM  135  H65 UNL     1     -14.137   7.273   0.301  1.00  0.00           H  
HETATM  136  H66 UNL     1     -16.091   4.972   1.978  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   20   98
CONECT   19   99
CONECT   20   21  100  101
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25  102  103
CONECT   25   26  104  105
CONECT   26   27  106
CONECT   27   28   28   29
CONECT   29   30  107  108
CONECT   30   31  109  110
CONECT   31   32  111
CONECT   32   33   33   34
CONECT   34   35   36  112
CONECT   35  113
CONECT   36   37   38   39
CONECT   37  114  115  116
CONECT   38  117  118  119
CONECT   39   40  120  121
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  122
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  123
CONECT   48   49
CONECT   49   50  124  125
CONECT   50   51   65  126
CONECT   51   52
CONECT   52   53   63  127
CONECT   53   54   62
CONECT   54   55   55  128
CONECT   55   56
CONECT   56   57   57   62
CONECT   57   58   59
CONECT   58  129  130
CONECT   59   60   60
CONECT   60   61  131
CONECT   61   62   62
CONECT   63   64   65  132
CONECT   64  133
CONECT   65   66  134
CONECT   66   67
CONECT   67   68   68   69   70
CONECT   69  135
CONECT   70  136
END

HMDB0062202
     RDKit          3D
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA
136138  0  0  0  0  0  0  0  0999 V2000
   17.1640    4.0614    2.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9175    2.5868    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1836    1.8964    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4113    1.3333    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4848    1.2809   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2439   -0.1432   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0550   -0.6775   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8054    0.0427   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1654   -0.5672    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9795   -1.0634    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0973   -1.1020   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7142   -2.4964   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697   -2.8889   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3599   -2.0204   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3018   -1.8601   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009   -0.9683   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    0.4010   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.1935    0.1352 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9416    2.4776    0.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1070    0.5624    1.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0258    1.1961    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3151    2.2537    2.8248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.5968    2.3910 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -0.3565    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.5996   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -0.1046   -1.3250 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -0.9242   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -1.1380   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -1.6232   -2.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -2.7214   -2.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.2373   -1.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495   -3.1805   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -4.4004   -1.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -2.7814   -0.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5400   -3.9146    0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -2.0752   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -2.9784   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -0.8624   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -1.7550   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759   -1.1181   -0.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3497   -0.7950    0.6171 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.9149   -1.5354    1.8818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8527   -1.4207    0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5098    0.8527    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4282    1.1575    2.2865 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.5484    1.4649    3.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4312   -0.1925    2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4520    2.4652    1.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0284    2.1342    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9765    3.1756    0.1663 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.4776    2.7036   -1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5891    1.9557   -0.7708 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4052    0.5395   -1.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3858   -0.0388   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6570   -1.3614   -1.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8190   -1.5959   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5348   -2.7531   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0631   -4.0176   -1.3100 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7160   -2.6585   -0.2528 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2222   -1.4762    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4969   -0.3572   -0.0661 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3289   -0.3732   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0302    2.1844    0.6382 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.3877    2.4215    0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1926    3.3735    1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7659    4.5726    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9579    5.6840    1.9000 P   0  0  0  0  0  5  0  0  0  0  0  0
  -12.9336    5.5437    2.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7976    7.2453    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5544    5.6107    2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1674    4.6987    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1577    4.0726    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3515    4.3892    3.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5452    2.1410    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1115    2.4648    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9810    1.8408    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3827    0.8352    0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6156    1.8874   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0864    1.6586   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1206   -0.7971   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9311   -1.7613   -0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0621    1.1056   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1287    0.1193   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7732   -0.5769    1.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5675   -1.5003    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   -0.4025   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6073   -0.7485   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5407   -3.1742   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -3.9521   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047   -1.0524    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7999   -2.5991    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -1.5242   -2.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8437   -2.8531   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863   -0.9379   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -1.5521    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211    0.4957    0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951    0.9405   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169    1.2297   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3513    2.5225    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313   -0.5208    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    0.5644    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.0055    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -1.0234    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    1.2275    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    1.3075   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    0.0386   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -1.9647   -3.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222   -0.8178   -3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -3.2071   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -3.4589   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -1.2470   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -2.0993    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -4.4798    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547   -3.7999   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457   -2.3368   -2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606   -3.3575   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2 75  1  0
  3 76  1  0
  4 77  1  0
  5 78  1  0
  5 79  1  0
  6 80  1  0
  7 81  1  0
  8 82  1  0
  8 83  1  0
  9 84  1  0
 10 85  1  0
 11 86  1  0
 11 87  1  0
 12 88  1  0
 13 89  1  0
 14 90  1  0
 14 91  1  0
 15 92  1  0
 15 93  1  0
 16 94  1  0
 16 95  1  0
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 18 98  1  6
 19 99  1  0
 20100  1  0
 20101  1  0
 24102  1  0
 24103  1  0
 25104  1  0
 25105  1  0
 26106  1  0
 29107  1  0
 29108  1  0
 30109  1  0
 30110  1  0
 31111  1  0
 34112  1  1
 35113  1  0
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 37115  1  0
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 38117  1  0
 38118  1  0
 38119  1  0
 39120  1  0
 39121  1  0
 43122  1  0
 47123  1  0
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 52127  1  6
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 60131  1  0
 63132  1  1
 64133  1  0
 65134  1  1
 69135  1  0
 70136  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA	HMDB
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyeicosatetraenoyl-CoA	Generator, HMDB
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetra-8,11,14,17-enoyl-CoA	HMDB
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyeicosatetra-8,11,14,17-enoyl-CoA	Generator, HMDB
3S-Hydroxyicosatetra-8Z,11Z,14Z,17Z-enoyl-CoA	HMDB
3S-Hydroxyeicosatetra-8Z,11Z,14Z,17Z-enoyl-CoA	Generator, HMDB
3(S)-Hydroxy-all-cis-8,11,14,17-icosatetraenoyl-CoA	HMDB
3(S)-Hydroxy-all-cis-8,11,14,17-eicosatetraenoyl-CoA	Generator, HMDB
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-coenzyme A	Generator, HMDB
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyeicosatetraenoyl-coenzyme A	Generator, HMDB
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetra-8,11,14,17-enoyl-coenzyme A	Generator, HMDB
(3S,8Z,11Z,14Z,17Z)-3-Hydroxyeicosatetra-8,11,14,17-enoyl-coenzyme A	Generator, HMDB
3S-Hydroxyicosatetra-8Z,11Z,14Z,17Z-enoyl-coenzyme A	Generator, HMDB
3S-Hydroxyeicosatetra-8Z,11Z,14Z,17Z-enoyl-coenzyme A	Generator, HMDB
3(S)-Hydroxy-all-cis-8,11,14,17-icosatetraenoyl-coenzyme A	Generator, HMDB
3(S)-Hydroxy-all-cis-8,11,14,17-eicosatetraenoyl-coenzyme A	Generator, HMDB

Chemical Formula

C₄₁H₆₆N₇O₁₈P₃S

Average Molecular Weight

1069.99

Monoisotopic Molecular Weight

1069.339790481

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(3S,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl]sulfanyl}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-{[(3S,8Z,11Z,14Z,17Z)-3-hydroxyicosa-8,11,14,17-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)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/CCCC[C@H](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/C41H66N7O18P3S/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/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,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-/t29-,30+,34+,35+,36-,40+/m0/s1

InChI Key

PCGPHLMAAZKQFQ-LXHLOETDSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	2.67	ALOGPS
logP	-0.3	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	10	ChemAxon
Polar Surface Area	383.86 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	261.03 m³·mol⁻¹	ChemAxon
Polarizability	104.2 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]+	276.938	30932474
DeepCCS	[M-H]-	274.069	30932474
DeepCCS	[M-2H]-	311.357	30932474
DeepCCS	[M+Na]+	285.595	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 - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 10V, Positive-QTOF	splash10-000i-5901120200-3e789e10129748e852b2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 20V, Positive-QTOF	splash10-000i-0913140000-fd9f88cc8744d80958ec	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 40V, Positive-QTOF	splash10-000i-1900010000-95034291253f0735ba34	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 10V, Negative-QTOF	splash10-0ge9-9633240510-5c3c819471aa2c8ba75f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 20V, Negative-QTOF	splash10-001i-5911310100-d6677bbb46fbdc90c08e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 40V, Negative-QTOF	splash10-057i-5900100000-4c5047b0439deb8dc9f6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 10V, Negative-QTOF	splash10-014i-9000000000-d7c2f9b69fdd5b1c12e1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 20V, Negative-QTOF	splash10-0ldi-9200101230-4d88e70eb3440cc3a065	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 40V, Negative-QTOF	splash10-00or-9201301402-8170982294d244dc45e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 10V, Positive-QTOF	splash10-0fk9-9100000001-cf0c0f8ff7590326230f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 20V, Positive-QTOF	splash10-001r-9500000033-b7f550d14e24d7defbb3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA 40V, Positive-QTOF	splash10-03di-0200490000-e300b658c67a30b4c532	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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 (3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA (HMDB0062202)

MOL for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

3D MOL for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

3D SDF for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

3D-SDF for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

PDB for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

3D PDB for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

SMILES for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

INCHI for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

Structure for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

3D Structure for HMDB0062202 ((3S,8Z,11Z,14Z,17Z)-3-Hydroxyicosatetraenoyl-CoA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

IR Spectra