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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:55:12 UTC

Update Date

2021-09-14 15:46:20 UTC

HMDB ID

HMDB0060723

Secondary Accession Numbers

HMDB60723

Metabolite Identification

Common Name

2,3-diene-Valproic acid-CoA

Description

2,3-diene-Valproic acid-CoA is a metabolite of valproic acid. Valproic acid (VPA) is a chemical compound and an acid that has found clinical use as an anticonvulsant and mood-stabilizing drug, primarily in the treatment of epilepsy, bipolar disorder, and, less commonly, major depression. It is also used to treat migraine headaches and schizophrenia. VPA is a liquid at room temperature, but it can be reacted with a base such as sodium hydroxide to form the salt sodium valproate, which is a solid. (Wikipedia)

Structure

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


  Mrv0541 07041311552D          

 57 59  0  0  0  0            999 V2000
   -3.3361   19.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   15.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   14.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   15.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   18.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   16.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   18.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   16.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   15.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   14.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   16.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   16.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6264   17.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   15.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3290   17.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884   19.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   17.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4514   17.4638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7889   15.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   18.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209   17.0513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9363   16.7964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0889   13.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784   18.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1730   18.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   13.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209   17.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0986   17.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   14.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9633   19.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   16.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   14.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8139   17.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085   17.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1730   19.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884   18.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   14.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884   16.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   13.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   13.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   18.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029   16.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459   15.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   15.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   15.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   17.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   15.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   16.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139   16.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   15.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363   18.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   16.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   16.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8744   15.8402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   16.7494    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514   16.0349    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   16.7494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  6  0  0  0
 19  9  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 11  1  4  0  0  0
 31 19  2  0  0  0  0
 32 10  1  4  0  0  0
 32 26  2  0  0  0  0
 33 15  2  0  0  0  0
 33 24  1  0  0  0  0
 34 15  1  0  0  0  0
 34 25  2  0  0  0  0
 35 16  2  0  0  0  0
 35 20  1  0  0  0  0
 36 16  1  0  0  0  0
 36 25  1  0  0  0  0
 27 36  1  6  0  0  0
 37 19  1  0  0  0  0
 21 38  1  1  0  0  0
 39 23  1  0  0  0  0
 40 26  1  0  0  0  0
 41 28  2  0  0  0  0
 49 13  1  0  0  0  0
 50 14  1  0  0  0  0
 51 18  1  0  0  0  0
 51 27  1  0  0  0  0
 22 52  1  1  0  0  0
 54 42  1  0  0  0  0
 54 43  1  0  0  0  0
 54 44  2  0  0  0  0
 54 52  1  0  0  0  0
 55 45  1  0  0  0  0
 55 46  2  0  0  0  0
 55 49  1  0  0  0  0
 55 53  1  0  0  0  0
 56 47  1  0  0  0  0
 56 48  2  0  0  0  0
 56 50  1  0  0  0  0
 56 53  1  0  0  0  0
 57 12  1  0  0  0  0
 57 28  1  0  0  0  0
M  RAD  1   8   2
M  END

HMDB0060723
     RDKit          3D
2,3-diene-Valproic acid-CoA
104106  0  0  0  0  0  0  0  0999 V2000
   10.5492   -3.2293    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0246   -1.9230   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300   -0.9340    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    0.3589   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2271    0.6263    0.3360 C   0  0  0  0  0  3  0  0  0  0  0  0
   14.2232   -0.2974   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201   -1.6899    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    1.5341    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5005    2.3028    1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    1.9628   -0.2300 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    0.6910   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481   -0.2882   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    0.3100    0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    1.4317    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    2.3538   -0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    1.8242    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    2.0420    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    0.8034    0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.5559   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -0.7277   -0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.5212   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    2.7843    0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    1.1391    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.9527    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    2.3148    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -0.1328   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -0.4165    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -1.8515   -0.3377 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0991   -2.9221   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -1.7636   -1.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.3275    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -1.0215    0.9378 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5739    0.1265    1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -1.3832    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -0.5572   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795   -1.1103   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6175   -0.6780   -1.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7646    0.6756   -1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    0.9697   -1.7319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7506    1.2558   -0.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1660    1.4218    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0846    1.6710    1.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2927    1.6690    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5703    1.8634    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8473    2.1340    2.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5723    1.7880    0.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3535    1.5349   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1171    1.3425   -1.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0785    1.4102   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7218   -0.3094   -2.2653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3304   -0.4401   -3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9822   -1.3142   -1.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0016   -2.5828   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7892   -3.5800   -0.7457 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.2580   -3.6627   -1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -5.0958   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6707   -2.8578    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -4.0391   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859   -3.3423   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -3.2635    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332   -1.7482   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056   -1.1443    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    0.3514   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5082    1.6917    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2654    0.1265   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1187   -0.3050   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1549   -2.0194    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8191   -2.3971   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600   -1.8294    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    0.0919   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    1.1067   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -0.8971    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366   -1.0488   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.5728   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    2.8123    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.0528    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.3679    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    2.8493    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.0190   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.7147   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    3.4298   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    1.9384    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    0.5496    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.2866    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    3.0875    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.9927    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    2.7915   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.9992    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.1167   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -1.2648   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -0.5885    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746   -2.2130   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795   -0.8519    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897   -1.0450   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2308    1.8002   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0999    1.3614    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3986    2.9278    3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5107    1.5498    3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1733    1.4757   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7999   -0.3547   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5911   -1.0848   -3.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624   -1.2148   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937   -5.0839    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4727   -2.3333    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  3 62  1  0
  4 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  7 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 20 79  1  0
 21 80  1  0
 22 81  1  0
 24 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 30 90  1  0
 34 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  6
 39 95  1  6
 41 96  1  0
 45 97  1  0
 45 98  1  0
 47 99  1  0
 50100  1  6
 51101  1  0
 52102  1  1
 56103  1  0
 57104  1  0
M  RAD  1   5   2
M  END


  Mrv0541 07041311552D          

 57 59  0  0  0  0            999 V2000
   -3.3361   19.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   15.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   14.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   15.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   18.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   16.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   18.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   16.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   15.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   14.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   16.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   16.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6264   17.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   15.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3290   17.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884   19.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9236   17.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4514   17.4638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7889   15.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   18.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209   17.0513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9363   16.7964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0889   13.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4784   18.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1730   18.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   13.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209   17.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0986   17.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   14.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9633   19.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   16.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   14.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8139   17.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085   17.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1730   19.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884   18.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764   14.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884   16.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014   13.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   13.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   18.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029   16.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0459   15.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674   15.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   15.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   17.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   15.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   16.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139   16.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   15.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9363   18.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814   16.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   16.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8744   15.8402    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   16.7494    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514   16.0349    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   16.7494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  6  0  0  0
 19  9  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 11  1  4  0  0  0
 31 19  2  0  0  0  0
 32 10  1  4  0  0  0
 32 26  2  0  0  0  0
 33 15  2  0  0  0  0
 33 24  1  0  0  0  0
 34 15  1  0  0  0  0
 34 25  2  0  0  0  0
 35 16  2  0  0  0  0
 35 20  1  0  0  0  0
 36 16  1  0  0  0  0
 36 25  1  0  0  0  0
 27 36  1  6  0  0  0
 37 19  1  0  0  0  0
 21 38  1  1  0  0  0
 39 23  1  0  0  0  0
 40 26  1  0  0  0  0
 41 28  2  0  0  0  0
 49 13  1  0  0  0  0
 50 14  1  0  0  0  0
 51 18  1  0  0  0  0
 51 27  1  0  0  0  0
 22 52  1  1  0  0  0
 54 42  1  0  0  0  0
 54 43  1  0  0  0  0
 54 44  2  0  0  0  0
 54 52  1  0  0  0  0
 55 45  1  0  0  0  0
 55 46  2  0  0  0  0
 55 49  1  0  0  0  0
 55 53  1  0  0  0  0
 56 47  1  0  0  0  0
 56 48  2  0  0  0  0
 56 50  1  0  0  0  0
 56 53  1  0  0  0  0
 57 12  1  0  0  0  0
 57 28  1  0  0  0  0
M  RAD  1   8   2
M  END
> <DATABASE_ID>
HMDB0060723

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[CH]C(\C=C\C)C(=O)SCCN=C(O)CCN=C(O)C(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=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H47N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h5,7-8,15-18,21-23,27,38-39H,6,9-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-5+/t17?,18-,21-,22-,23?,27-/m0/s1

> <INCHI_KEY>
HHTBSDBEURXGDY-SBRPTYDJSA-N

> <FORMULA>
C29H47N7O17P3S

> <MOLECULAR_WEIGHT>
890.706

> <EXACT_MASS>
890.196198339

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
83.10468630870571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({2-[(3-{[4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-1-oxo-2-[(1E)-prop-1-en-1-yl]pentan-3-yl

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-3.98172653479499

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9026994523228469

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8206639611260282

> <JCHEM_PKA_STRONGEST_BASIC>
4.962499292441359

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
200.76630000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-{[3-({4-[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene}amino)-1-hydroxypropylidene]amino}ethyl)sulfanyl]-1-oxo-2-[(1E)-prop-1-en-1-yl]pentan-3-yl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060723
     RDKit          3D
2,3-diene-Valproic acid-CoA
104106  0  0  0  0  0  0  0  0999 V2000
   10.5492   -3.2293    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0246   -1.9230   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300   -0.9340    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    0.3589   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2271    0.6263    0.3360 C   0  0  0  0  0  3  0  0  0  0  0  0
   14.2232   -0.2974   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201   -1.6899    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    1.5341    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5005    2.3028    1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    1.9628   -0.2300 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    0.6910   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481   -0.2882   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    0.3100    0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    1.4317    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    2.3538   -0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    1.8242    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    2.0420    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    0.8034    0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.5559   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -0.7277   -0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.5212   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    2.7843    0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    1.1391    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.9527    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    2.3148    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -0.1328   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -0.4165    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -1.8515   -0.3377 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0991   -2.9221   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -1.7636   -1.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.3275    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -1.0215    0.9378 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5739    0.1265    1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -1.3832    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -0.5572   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795   -1.1103   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6175   -0.6780   -1.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7646    0.6756   -1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    0.9697   -1.7319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7506    1.2558   -0.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1660    1.4218    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0846    1.6710    1.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2927    1.6690    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5703    1.8634    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8473    2.1340    2.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5723    1.7880    0.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3535    1.5349   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1171    1.3425   -1.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0785    1.4102   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7218   -0.3094   -2.2653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3304   -0.4401   -3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9822   -1.3142   -1.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0016   -2.5828   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7892   -3.5800   -0.7457 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.2580   -3.6627   -1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -5.0958   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6707   -2.8578    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -4.0391   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859   -3.3423   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -3.2635    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332   -1.7482   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056   -1.1443    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    0.3514   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5082    1.6917    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2654    0.1265   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1187   -0.3050   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1549   -2.0194    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8191   -2.3971   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600   -1.8294    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    0.0919   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    1.1067   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -0.8971    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366   -1.0488   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.5728   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    2.8123    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.0528    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.3679    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    2.8493    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.0190   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.7147   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    3.4298   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    1.9384    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    0.5496    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.2866    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    3.0875    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.9927    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    2.7915   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.9992    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.1167   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -1.2648   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -0.5885    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746   -2.2130   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795   -0.8519    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897   -1.0450   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2308    1.8002   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0999    1.3614    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3986    2.9278    3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5107    1.5498    3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1733    1.4757   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7999   -0.3547   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5911   -1.0848   -3.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624   -1.2148   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937   -5.0839    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4727   -2.3333    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  3 62  1  0
  4 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  7 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 20 79  1  0
 21 80  1  0
 22 81  1  0
 24 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 30 90  1  0
 34 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  6
 39 95  1  6
 41 96  1  0
 45 97  1  0
 45 98  1  0
 47 99  1  0
 50100  1  6
 51101  1  0
 52102  1  1
 56103  1  0
 57104  1  0
M  RAD  1   5   2
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      -6.227  36.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.227  28.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.736  26.494   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.069  28.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.457  35.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.457  29.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.227  33.933   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.227  31.266   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.013  28.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.783  27.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.837  29.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.607  31.266   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.103  32.599   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.173  28.598   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.881  32.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.258  35.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.457  32.599   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.643  32.599   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.473  28.598   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.628  35.044   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.012  31.829   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.548  31.353   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.633  25.931   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.160  34.883   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.723  33.798   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.093  25.931   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.012  33.369   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.917  32.599   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.403  27.264   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      26.065  36.129   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.703  29.932   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       5.323  27.264   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      25.786  33.476   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      23.349  32.392   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      22.723  36.290   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      21.258  34.274   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0       0.703  27.264   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      21.258  30.924   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.403  24.597   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.323  24.597   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.147  33.933   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.245  31.075   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.886  28.062   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.059  29.248   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.793  29.726   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.793  32.806   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.816  29.162   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      10.149  30.702   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      15.333  31.266   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.713  28.598   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      18.548  33.845   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.072  29.889   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.253  31.266   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0      16.566  29.568   0.000  0.00  0.00           P+0
HETATM   55  P   UNK     0      13.793  31.266   0.000  0.00  0.00           P+0
HETATM   56  P   UNK     0      11.483  29.932   0.000  0.00  0.00           P+0
HETATM   57  S   UNK     0      -3.147  31.266   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   29                                                            
CONECT    4   29                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5   17                                                       
CONECT    8    6   17                                                       
CONECT    9   10   19                                                       
CONECT   10    9   32                                                       
CONECT   11   12   31                                                       
CONECT   12   11   57                                                       
CONECT   13   18   49                                                       
CONECT   14   29   50                                                       
CONECT   15   33   34                                                       
CONECT   16   35   36                                                       
CONECT   17    7    8   28                                                  
CONECT   18   13   22   51                                                  
CONECT   19    9   31   37                                                  
CONECT   20   24   25   35                                                  
CONECT   21   22   27   38                                                  
CONECT   22   18   21   52                                                  
CONECT   23   26   29   39                                                  
CONECT   24   20   30   33                                                  
CONECT   25   20   34   36                                                  
CONECT   26   23   32   40                                                  
CONECT   27   21   36   51                                                  
CONECT   28   17   41   57                                                  
CONECT   29    3    4   14   23                                             
CONECT   30   24                                                            
CONECT   31   11   19                                                       
CONECT   32   10   26                                                       
CONECT   33   15   24                                                       
CONECT   34   15   25                                                       
CONECT   35   16   20                                                       
CONECT   36   16   25   27                                                  
CONECT   37   19                                                            
CONECT   38   21                                                            
CONECT   39   23                                                            
CONECT   40   26                                                            
CONECT   41   28                                                            
CONECT   42   54                                                            
CONECT   43   54                                                            
CONECT   44   54                                                            
CONECT   45   55                                                            
CONECT   46   55                                                            
CONECT   47   56                                                            
CONECT   48   56                                                            
CONECT   49   13   55                                                       
CONECT   50   14   56                                                       
CONECT   51   18   27                                                       
CONECT   52   22   54                                                       
CONECT   53   55   56                                                       
CONECT   54   42   43   44   52                                             
CONECT   55   45   46   49   53                                             
CONECT   56   47   48   50   53                                             
CONECT   57   12   28                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

COMPND    HMDB0060723
HETATM    1  C1  UNL     1      10.549  -3.229   0.073  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.025  -1.923  -0.415  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.330  -0.934   0.428  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.799   0.359  -0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.227   0.626   0.336  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.223  -0.297  -0.256  1.00  0.00           C  
HETATM    7  C7  UNL     1      14.120  -1.690   0.264  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.974   1.534   0.355  1.00  0.00           C  
HETATM    9  O1  UNL     1      11.500   2.303   1.208  1.00  0.00           O  
HETATM   10  S1  UNL     1       9.395   1.963  -0.230  1.00  0.00           S  
HETATM   11  C9  UNL     1       8.465   0.691  -1.041  1.00  0.00           C  
HETATM   12  C10 UNL     1       7.848  -0.288  -0.067  1.00  0.00           C  
HETATM   13  N1  UNL     1       6.947   0.310   0.867  1.00  0.00           N  
HETATM   14  C11 UNL     1       6.411   1.432   0.819  1.00  0.00           C  
HETATM   15  O2  UNL     1       6.595   2.354  -0.195  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.480   1.824   1.960  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.126   2.042   1.271  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.774   0.803   0.652  1.00  0.00           N  
HETATM   19  C14 UNL     1       2.693   0.556  -0.003  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.574  -0.728  -0.515  1.00  0.00           O  
HETATM   21  C15 UNL     1       1.615   1.521  -0.231  1.00  0.00           C  
HETATM   22  O4  UNL     1       1.932   2.784   0.327  1.00  0.00           O  
HETATM   23  C16 UNL     1       0.279   1.139   0.311  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.364   0.953   1.825  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.659   2.315   0.088  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.281  -0.133  -0.256  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.547  -0.417   0.309  1.00  0.00           O  
HETATM   28  P1  UNL     1      -2.167  -1.851  -0.338  1.00  0.00           P  
HETATM   29  O6  UNL     1      -1.099  -2.922  -0.098  1.00  0.00           O  
HETATM   30  O7  UNL     1      -2.411  -1.764  -1.988  1.00  0.00           O  
HETATM   31  O8  UNL     1      -3.529  -2.327   0.519  1.00  0.00           O  
HETATM   32  P2  UNL     1      -4.508  -1.022   0.938  1.00  0.00           P  
HETATM   33  O9  UNL     1      -3.574   0.127   1.321  1.00  0.00           O  
HETATM   34  O10 UNL     1      -5.493  -1.383   2.266  1.00  0.00           O  
HETATM   35  O11 UNL     1      -5.503  -0.557  -0.360  1.00  0.00           O  
HETATM   36  C20 UNL     1      -6.779  -1.110  -0.183  1.00  0.00           C  
HETATM   37  C21 UNL     1      -7.618  -0.678  -1.344  1.00  0.00           C  
HETATM   38  O12 UNL     1      -7.765   0.676  -1.483  1.00  0.00           O  
HETATM   39  C22 UNL     1      -9.090   0.970  -1.732  1.00  0.00           C  
HETATM   40  N3  UNL     1      -9.751   1.256  -0.455  1.00  0.00           N  
HETATM   41  C23 UNL     1      -9.166   1.422   0.744  1.00  0.00           C  
HETATM   42  N4  UNL     1     -10.085   1.671   1.694  1.00  0.00           N  
HETATM   43  C24 UNL     1     -11.293   1.669   1.110  1.00  0.00           C  
HETATM   44  C25 UNL     1     -12.570   1.863   1.585  1.00  0.00           C  
HETATM   45  N5  UNL     1     -12.847   2.134   2.956  1.00  0.00           N  
HETATM   46  N6  UNL     1     -13.572   1.788   0.692  1.00  0.00           N  
HETATM   47  C26 UNL     1     -13.353   1.535  -0.612  1.00  0.00           C  
HETATM   48  N7  UNL     1     -12.117   1.342  -1.095  1.00  0.00           N  
HETATM   49  C27 UNL     1     -11.079   1.410  -0.226  1.00  0.00           C  
HETATM   50  C28 UNL     1      -9.722  -0.309  -2.265  1.00  0.00           C  
HETATM   51  O13 UNL     1      -9.330  -0.440  -3.596  1.00  0.00           O  
HETATM   52  C29 UNL     1      -8.982  -1.314  -1.369  1.00  0.00           C  
HETATM   53  O14 UNL     1      -9.002  -2.583  -1.879  1.00  0.00           O  
HETATM   54  P3  UNL     1      -9.789  -3.580  -0.746  1.00  0.00           P  
HETATM   55  O15 UNL     1     -11.258  -3.663  -1.087  1.00  0.00           O  
HETATM   56  O16 UNL     1      -9.081  -5.096  -0.660  1.00  0.00           O  
HETATM   57  O17 UNL     1      -9.671  -2.858   0.781  1.00  0.00           O  
HETATM   58  H1  UNL     1      11.152  -4.039  -0.412  1.00  0.00           H  
HETATM   59  H2  UNL     1       9.486  -3.342  -0.228  1.00  0.00           H  
HETATM   60  H3  UNL     1      10.626  -3.263   1.172  1.00  0.00           H  
HETATM   61  H4  UNL     1      11.133  -1.748  -1.484  1.00  0.00           H  
HETATM   62  H5  UNL     1      11.206  -1.144   1.488  1.00  0.00           H  
HETATM   63  H6  UNL     1      11.782   0.351  -1.167  1.00  0.00           H  
HETATM   64  H7  UNL     1      13.508   1.692   0.257  1.00  0.00           H  
HETATM   65  H8  UNL     1      15.265   0.126  -0.107  1.00  0.00           H  
HETATM   66  H9  UNL     1      14.119  -0.305  -1.389  1.00  0.00           H  
HETATM   67  H10 UNL     1      15.155  -2.019   0.629  1.00  0.00           H  
HETATM   68  H11 UNL     1      13.819  -2.397  -0.549  1.00  0.00           H  
HETATM   69  H12 UNL     1      13.460  -1.829   1.128  1.00  0.00           H  
HETATM   70  H13 UNL     1       9.130   0.092  -1.747  1.00  0.00           H  
HETATM   71  H14 UNL     1       7.672   1.107  -1.718  1.00  0.00           H  
HETATM   72  H15 UNL     1       8.567  -0.897   0.489  1.00  0.00           H  
HETATM   73  H16 UNL     1       7.237  -1.049  -0.668  1.00  0.00           H  
HETATM   74  H17 UNL     1       5.817   2.573  -0.820  1.00  0.00           H  
HETATM   75  H18 UNL     1       5.820   2.812   2.304  1.00  0.00           H  
HETATM   76  H19 UNL     1       5.444   1.053   2.729  1.00  0.00           H  
HETATM   77  H20 UNL     1       3.429   2.368   2.071  1.00  0.00           H  
HETATM   78  H21 UNL     1       4.278   2.849   0.536  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.859  -1.019  -1.419  1.00  0.00           H  
HETATM   80  H23 UNL     1       1.555   1.715  -1.329  1.00  0.00           H  
HETATM   81  H24 UNL     1       1.340   3.430  -0.140  1.00  0.00           H  
HETATM   82  H25 UNL     1       0.557   1.938   2.304  1.00  0.00           H  
HETATM   83  H26 UNL     1      -0.570   0.550   2.236  1.00  0.00           H  
HETATM   84  H27 UNL     1       1.208   0.287   2.103  1.00  0.00           H  
HETATM   85  H28 UNL     1      -0.545   3.087   0.887  1.00  0.00           H  
HETATM   86  H29 UNL     1      -1.726   1.993   0.117  1.00  0.00           H  
HETATM   87  H30 UNL     1      -0.498   2.791  -0.892  1.00  0.00           H  
HETATM   88  H31 UNL     1       0.349  -0.999   0.069  1.00  0.00           H  
HETATM   89  H32 UNL     1      -0.311  -0.117  -1.347  1.00  0.00           H  
HETATM   90  H33 UNL     1      -3.198  -1.265  -2.269  1.00  0.00           H  
HETATM   91  H34 UNL     1      -5.602  -0.589   2.867  1.00  0.00           H  
HETATM   92  H35 UNL     1      -6.675  -2.213  -0.234  1.00  0.00           H  
HETATM   93  H36 UNL     1      -7.180  -0.852   0.796  1.00  0.00           H  
HETATM   94  H37 UNL     1      -7.090  -1.045  -2.272  1.00  0.00           H  
HETATM   95  H38 UNL     1      -9.231   1.800  -2.449  1.00  0.00           H  
HETATM   96  H39 UNL     1      -8.100   1.361   0.913  1.00  0.00           H  
HETATM   97  H40 UNL     1     -12.399   2.928   3.464  1.00  0.00           H  
HETATM   98  H41 UNL     1     -13.511   1.550   3.511  1.00  0.00           H  
HETATM   99  H42 UNL     1     -14.173   1.476  -1.329  1.00  0.00           H  
HETATM  100  H43 UNL     1     -10.800  -0.355  -2.117  1.00  0.00           H  
HETATM  101  H44 UNL     1      -8.591  -1.085  -3.713  1.00  0.00           H  
HETATM  102  H45 UNL     1      -9.462  -1.215  -0.369  1.00  0.00           H  
HETATM  103  H46 UNL     1      -8.394  -5.084   0.046  1.00  0.00           H  
HETATM  104  H47 UNL     1     -10.473  -2.333   1.007  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    3   61
CONECT    3    4   62
CONECT    4    5    8   63
CONECT    5    6   64
CONECT    6    7   65   66
CONECT    7   67   68   69
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   74
CONECT   16   17   75   76
CONECT   17   18   77   78
CONECT   18   19   19
CONECT   19   20   21
CONECT   20   79
CONECT   21   22   23   80
CONECT   22   81
CONECT   23   24   25   26
CONECT   24   82   83   84
CONECT   25   85   86   87
CONECT   26   27   88   89
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   90
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   91
CONECT   35   36
CONECT   36   37   92   93
CONECT   37   38   52   94
CONECT   38   39
CONECT   39   40   50   95
CONECT   40   41   49
CONECT   41   42   42   96
CONECT   42   43
CONECT   43   44   44   49
CONECT   44   45   46
CONECT   45   97   98
CONECT   46   47   47
CONECT   47   48   99
CONECT   48   49   49
CONECT   50   51   52  100
CONECT   51  101
CONECT   52   53  102
CONECT   53   54
CONECT   54   55   55   56   57
CONECT   56  103
CONECT   57  104
END

HMDB0060723
     RDKit          3D
2,3-diene-Valproic acid-CoA
104106  0  0  0  0  0  0  0  0999 V2000
   10.5492   -3.2293    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0246   -1.9230   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300   -0.9340    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    0.3589   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2271    0.6263    0.3360 C   0  0  0  0  0  3  0  0  0  0  0  0
   14.2232   -0.2974   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1201   -1.6899    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    1.5341    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5005    2.3028    1.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    1.9628   -0.2300 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    0.6910   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481   -0.2882   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9469    0.3100    0.8672 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    1.4317    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    2.3538   -0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801    1.8242    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    2.0420    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741    0.8034    0.6523 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.5559   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -0.7277   -0.5149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    1.5212   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    2.7843    0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    1.1391    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    0.9527    1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    2.3148    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813   -0.1328   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -0.4165    0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675   -1.8515   -0.3377 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.0991   -2.9221   -0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -1.7636   -1.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -2.3275    0.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -1.0215    0.9378 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.5739    0.1265    1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4932   -1.3832    2.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5027   -0.5572   -0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795   -1.1103   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6175   -0.6780   -1.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7646    0.6756   -1.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    0.9697   -1.7319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7506    1.2558   -0.4554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1660    1.4218    0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0846    1.6710    1.6944 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2927    1.6690    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5703    1.8634    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8473    2.1340    2.9564 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5723    1.7880    0.6919 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3535    1.5349   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1171    1.3425   -1.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0785    1.4102   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7218   -0.3094   -2.2653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3304   -0.4401   -3.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9822   -1.3142   -1.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0016   -2.5828   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7892   -3.5800   -0.7457 P   0  0  0  0  0  5  0  0  0  0  0  0
  -11.2580   -3.6627   -1.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0810   -5.0958   -0.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6707   -2.8578    0.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1521   -4.0391   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859   -3.3423   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -3.2635    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332   -1.7482   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2056   -1.1443    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    0.3514   -1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5082    1.6917    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2654    0.1265   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1187   -0.3050   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1549   -2.0194    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8191   -2.3971   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600   -1.8294    1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1305    0.0919   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    1.1067   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -0.8971    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2366   -1.0488   -0.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.5728   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8201    2.8123    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    1.0528    2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.3679    2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    2.8493    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.0190   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.7147   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    3.4298   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    1.9384    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    0.5496    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.2866    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    3.0875    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.9927    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    2.7915   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -0.9992    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.1167   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -1.2648   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020   -0.5885    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6746   -2.2130   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1795   -0.8519    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0897   -1.0450   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2308    1.8002   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0999    1.3614    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3986    2.9278    3.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5107    1.5498    3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1733    1.4757   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7999   -0.3547   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5911   -1.0848   -3.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4624   -1.2148   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937   -5.0839    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4727   -2.3333    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 54 57  1  0
 52 37  1  0
 49 40  1  0
 49 43  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  3 62  1  0
  4 63  1  0
  5 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  0
  7 68  1  0
  7 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 20 79  1  0
 21 80  1  0
 22 81  1  0
 24 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 30 90  1  0
 34 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  6
 39 95  1  6
 41 96  1  0
 45 97  1  0
 45 98  1  0
 47 99  1  0
 50100  1  6
 51101  1  0
 52102  1  1
 56103  1  0
 57104  1  0
M  RAD  1   5   2
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,3-Diene-valproate-CoA	Generator

Chemical Formula

C₂₉H₄₇N₇O₁₇P₃S

Average Molecular Weight

890.706

Monoisotopic Molecular Weight

890.196198339

IUPAC Name

1-({2-[(3-{[4-({[({[(2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-1-oxo-2-[(1E)-prop-1-en-1-yl]pentan-3-yl

Traditional Name

1-[(2-{[3-({4-[({[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene}amino)-1-hydroxypropylidene]amino}ethyl)sulfanyl]-1-oxo-2-[(1E)-prop-1-en-1-yl]pentan-3-yl

CAS Registry Number

Not Available

SMILES

CC[CH]C(\C=C\C)C(=O)SCCN=C(O)CCN=C(O)C(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=C(N)N=CN=C12

InChI Identifier

InChI=1S/C29H47N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h5,7-8,15-18,21-23,27,38-39H,6,9-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-5+/t17?,18-,21-,22-,23?,27-/m0/s1

InChI Key

HHTBSDBEURXGDY-SBRPTYDJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

2,3,4-saturated fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Imidolactam
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Carbothioic s-ester
Thiocarboxylic acid or derivatives
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Primary amine
Carbonyl group
Alcohol
Organosulfur compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060723)

Organ

Kidney (HMDB: HMDB0060723)
Liver (HMDB: HMDB0060723)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060723)

Cellular substructure

Cytoplasm (HMDB: HMDB0060723)

Source

Endogenous

Endogenous (HMDB: HMDB0060723)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Valproic Acid Metabolism Pathway (PathBank: SMP0000635)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.53 g/L	ALOGPS
logP	0.7	ALOGPS
logP	-4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	200.77 m³·mol⁻¹	ChemAxon
Polarizability	83.1 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-2H]-	257.424	30932474
DeepCCS	[M+Na]+	232.139	30932474
AllCCS	[M+H]+	271.3	32859911
AllCCS	[M+H-H2O]+	271.7	32859911
AllCCS	[M+NH4]+	270.8	32859911
AllCCS	[M+Na]+	270.7	32859911
AllCCS	[M-H]-	261.1	32859911
AllCCS	[M+Na-2H]-	266.0	32859911
AllCCS	[M+HCOO]-	271.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	3.32 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8669 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1129.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	99.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	86.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	399.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	398.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	777.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	691.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	672.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	230.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	405.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	347.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	273.6 seconds	40023050

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 - 2,3-diene-Valproic acid-CoA 10V, Positive-QTOF	splash10-0079-1921000120-222924202e82015cd27c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-diene-Valproic acid-CoA 20V, Positive-QTOF	splash10-000i-0922000000-d83e59eddbf89aaf8d7b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-diene-Valproic acid-CoA 40V, Positive-QTOF	splash10-000i-1900000000-972f6abee7fb135e3222	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-diene-Valproic acid-CoA 10V, Negative-QTOF	splash10-00di-3901020360-179b2753bd1a0c60143f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-diene-Valproic acid-CoA 20V, Negative-QTOF	splash10-00ai-5913020010-1195eeaf4a3bb1ff7577	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-diene-Valproic acid-CoA 40V, Negative-QTOF	splash10-057i-5900110000-716f6ba97147642bab5b	2017-10-06	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

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Valproic Acid Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

131769930

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2,3-diene-Valproic acid-CoA (HMDB0060723)

MOL for HMDB0060723 (2,3-diene-Valproic acid-CoA)

3D MOL for HMDB0060723 (2,3-diene-Valproic acid-CoA)

3D SDF for HMDB0060723 (2,3-diene-Valproic acid-CoA)

3D-SDF for HMDB0060723 (2,3-diene-Valproic acid-CoA)

PDB for HMDB0060723 (2,3-diene-Valproic acid-CoA)

3D PDB for HMDB0060723 (2,3-diene-Valproic acid-CoA)

SMILES for HMDB0060723 (2,3-diene-Valproic acid-CoA)

INCHI for HMDB0060723 (2,3-diene-Valproic acid-CoA)

Structure for HMDB0060723 (2,3-diene-Valproic acid-CoA)

3D Structure for HMDB0060723 (2,3-diene-Valproic acid-CoA)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra