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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:23 UTC

Update Date

2022-03-07 02:53:03 UTC

HMDB ID

HMDB0031615

Secondary Accession Numbers

HMDB31615

Metabolite Identification

Common Name

Dioctyltin isooctylthioglycolate

Description

Dioctyltin isooctylthioglycolate, also known as advastab 17 mok, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Based on a literature review very few articles have been published on Dioctyltin isooctylthioglycolate.

Structure

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


  Mrv0541 05061306022D          

 43 42  0  0  0  0            999 V2000
   -0.7145    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6597    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END

HMDB0031615
     RDKit          3D
Dioctyltin isooctylthioglycolate
115114  0  0  0  0  0  0  0  0999 V2000
    1.1904    2.9845   -6.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    3.5868   -5.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    4.5541   -5.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    5.2158   -3.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    4.4663   -2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    3.5889   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    2.4108   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    1.6431   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.0572   -0.0781 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    0.1725    2.4924    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    1.9050    2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    3.0181    3.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    2.6071    5.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    1.5245    5.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.9511    7.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.8933    8.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.9777    8.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.7671   -1.1238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -0.9947   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.2292   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -1.1587   -3.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.5320   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -1.7582   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -2.0646   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -3.2687   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -3.9217    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0891   -2.1920   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4115   -2.4038   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7092   -3.6139   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2231   -3.6629    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.0949    0.8784 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.9177   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -1.1199   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -0.1230    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688   -1.4652   -1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -0.7746   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689   -0.8698   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.1528   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -0.6164   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -2.2871    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -3.2547   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -4.6317   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -4.5036    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    3.6573   -7.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.9595   -7.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.9507   -6.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    2.7875   -5.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    4.1363   -6.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    5.4166   -5.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    4.2623   -4.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    5.9611   -4.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    5.9568   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    5.2375   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    3.9322   -3.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    3.1885   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    4.1539   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    2.6789   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    1.7380   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.7392   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    2.2577   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    2.9827    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    3.2942    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.1082    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.5349    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    3.3535    3.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.9038    3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    3.5010    5.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.3942    5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    0.7010    4.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.9398    5.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.1477    7.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    0.3650    7.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    2.3917    8.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    1.3375    9.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    2.8315    7.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    4.0041    8.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.9747    9.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -1.6554   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.2783   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -0.8890   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -2.6437   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7868   -1.1886   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552   -4.0198   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -2.9585   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321   -3.2549    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2726   -4.7721    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -4.3633    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9062   -3.0093   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1284   -1.2511   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1272   -2.4547   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8409   -1.4723   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3778   -4.5685   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2724   -3.5144    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4401   -4.6465    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7765   -3.5841   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4448   -2.8005    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.9628   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -2.9433   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -1.1906   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    0.2887   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -0.3133    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799   -0.2899    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.9327   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643   -1.1569   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8828    0.3227   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394   -1.0964   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -2.6316    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -2.3595    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -3.3228   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005   -3.1092   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715   -5.4095   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952   -4.7698    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -5.4437    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -4.3658    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3079   -3.6657    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
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 15 71  1  0
 15 72  1  0
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 19 79  1  0
 23 80  1  0
 23 81  1  0
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 27 88  1  0
 27 89  1  0
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 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 30 96  1  0
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 36 99  1  0
 36100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
 43114  1  0
 43115  1  0
M  END


  Mrv0541 05061306022D          

 43 42  0  0  0  0            999 V2000
   -0.7145    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6597    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4842    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5730    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876    3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031615

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2

> <INCHI_KEY>
VXGIVDFKZKMKQO-UHFFFAOYSA-L

> <FORMULA>
C36H72O4S2Sn

> <MOLECULAR_WEIGHT>
751.79

> <EXACT_MASS>
752.389398743

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
83.26835058639608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl 2-{[({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)dioctylstannyl]sulfanyl}acetate

> <ALOGPS_LOGP>
9.95

> <JCHEM_LOGP>
14.683

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8383091564554235

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
189.26480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
advastab 17 mok

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031615
     RDKit          3D
Dioctyltin isooctylthioglycolate
115114  0  0  0  0  0  0  0  0999 V2000
    1.1904    2.9845   -6.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    3.5868   -5.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    4.5541   -5.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    5.2158   -3.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    4.4663   -2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    3.5889   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    2.4108   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    1.6431   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.0572   -0.0781 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    0.1725    2.4924    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    1.9050    2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    3.0181    3.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    2.6071    5.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    1.5245    5.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.9511    7.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.8933    8.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.9777    8.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.7671   -1.1238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -0.9947   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.2292   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -1.1587   -3.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.5320   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -1.7582   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -2.0646   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -3.2687   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -3.9217    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0891   -2.1920   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4115   -2.4038   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7092   -3.6139   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2231   -3.6629    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.0949    0.8784 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.9177   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -1.1199   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -0.1230    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688   -1.4652   -1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -0.7746   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689   -0.8698   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.1528   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -0.6164   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -2.2871    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -3.2547   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -4.6317   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -4.5036    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    3.6573   -7.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.9595   -7.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.9507   -6.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    2.7875   -5.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    4.1363   -6.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    5.4166   -5.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    4.2623   -4.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    5.9611   -4.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    5.9568   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    5.2375   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    3.9322   -3.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    3.1885   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    4.1539   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    2.6789   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    1.7380   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.7392   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    2.2577   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    2.9827    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    3.2942    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.1082    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.5349    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    3.3535    3.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.9038    3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9435    2.3942    5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    0.7010    4.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.9398    5.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.1477    7.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    0.3650    7.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    2.3917    8.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    1.3375    9.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    2.8315    7.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    4.0041    8.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.9747    9.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -1.6554   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.2783   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -0.8890   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -2.6437   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7868   -1.1886   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552   -4.0198   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -2.9585   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321   -3.2549    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2726   -4.7721    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -4.3633    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9062   -3.0093   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1284   -1.2511   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1272   -2.4547   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8409   -1.4723   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3778   -4.5685   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2724   -3.5144    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4401   -4.6465    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7765   -3.5841   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4448   -2.8005    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.9628   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -2.9433   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -1.1906   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    0.2887   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -0.3133    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799   -0.2899    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.9327   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643   -1.1569   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8828    0.3227   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394   -1.0964   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -2.6316    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -2.3595    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -3.3228   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005   -3.1092   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715   -5.4095   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952   -4.7698    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -5.4437    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -4.3658    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3079   -3.6657    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
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 36 37  1  0
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 40 41  1  0
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  1 44  1  0
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 43115  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   0.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.668   1.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.002   0.462   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.336   1.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.670   0.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.004   1.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.337   0.462   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.671   1.231   0.000  0.00  0.00           C+0
HETATM    9 Sn   UNK     0       0.000   1.231   0.000  0.00  0.00          Sn+0
HETATM   10  C   UNK     0       1.334   0.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.668   1.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.002   0.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.336   1.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.670   0.462   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.004   1.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.337   0.462   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.671   1.231   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       0.000   2.771   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0      -1.334   3.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   5.079   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.668   5.849   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   5.849   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.002   5.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.336   5.849   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.670   5.079   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.336   7.388   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.670   8.158   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.004   5.849   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.337   5.079   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.671   5.849   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0       0.000  -0.309   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0       1.334  -1.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.619   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  -3.389   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -3.389   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -2.619   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -3.389   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -2.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -4.929   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.699   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -3.389   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -2.619   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -3.389   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    1   10   18   31                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22   20                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   28                                                       
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31    9   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   36                                                       
CONECT   35   33                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   41                                                       
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

COMPND    HMDB0031615
HETATM    1  C1  UNL     1       1.190   2.985  -6.956  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.283   3.587  -5.897  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.072   4.554  -5.048  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.312   5.216  -3.973  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.393   4.466  -2.934  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.357   3.589  -2.041  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.999   2.411  -2.681  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.698   1.643  -1.532  1.00  0.00           C  
HETATM    9 SN1  UNL     1       0.246   1.057  -0.078  1.00  0.00          SN  
HETATM   10  C9  UNL     1       0.173   2.492   1.481  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.578   1.905   2.836  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.481   3.018   3.821  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.876   2.607   5.251  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.027   1.525   5.727  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.211   0.951   7.070  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.133   1.893   8.213  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.139   2.978   8.260  1.00  0.00           C  
HETATM   18  S1  UNL     1      -1.912   0.767  -1.124  1.00  0.00           S  
HETATM   19  C17 UNL     1      -2.120  -0.995  -1.556  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.439  -1.229  -2.195  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.571  -1.159  -3.444  1.00  0.00           O  
HETATM   22  O2  UNL     1      -4.566  -1.532  -1.449  1.00  0.00           O  
HETATM   23  C19 UNL     1      -5.820  -1.758  -2.039  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.821  -2.065  -0.794  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.121  -3.269  -0.249  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.610  -3.922   0.973  1.00  0.00           C  
HETATM   27  C23 UNL     1      -8.089  -2.192  -1.504  1.00  0.00           C  
HETATM   28  C24 UNL     1      -9.411  -2.404  -0.964  1.00  0.00           C  
HETATM   29  C25 UNL     1      -9.709  -3.614  -0.176  1.00  0.00           C  
HETATM   30  C26 UNL     1     -11.223  -3.663   0.186  1.00  0.00           C  
HETATM   31  S2  UNL     1       0.874  -1.095   0.878  1.00  0.00           S  
HETATM   32  C27 UNL     1       1.910  -1.918  -0.357  1.00  0.00           C  
HETATM   33  C28 UNL     1       3.192  -1.120  -0.465  1.00  0.00           C  
HETATM   34  O3  UNL     1       3.368  -0.123   0.278  1.00  0.00           O  
HETATM   35  O4  UNL     1       4.169  -1.465  -1.361  1.00  0.00           O  
HETATM   36  C29 UNL     1       5.373  -0.775  -1.502  1.00  0.00           C  
HETATM   37  C30 UNL     1       6.169  -0.870  -0.243  1.00  0.00           C  
HETATM   38  C31 UNL     1       7.487  -0.153  -0.312  1.00  0.00           C  
HETATM   39  C32 UNL     1       8.423  -0.616  -1.367  1.00  0.00           C  
HETATM   40  C33 UNL     1       6.226  -2.287   0.201  1.00  0.00           C  
HETATM   41  C34 UNL     1       6.842  -3.255  -0.751  1.00  0.00           C  
HETATM   42  C35 UNL     1       6.772  -4.632  -0.068  1.00  0.00           C  
HETATM   43  C36 UNL     1       7.561  -4.504   1.220  1.00  0.00           C  
HETATM   44  H1  UNL     1       2.087   3.657  -7.056  1.00  0.00           H  
HETATM   45  H2  UNL     1       0.721   2.960  -7.957  1.00  0.00           H  
HETATM   46  H3  UNL     1       1.499   1.951  -6.717  1.00  0.00           H  
HETATM   47  H4  UNL     1      -0.124   2.787  -5.289  1.00  0.00           H  
HETATM   48  H5  UNL     1      -0.517   4.136  -6.476  1.00  0.00           H  
HETATM   49  H6  UNL     1       1.277   5.417  -5.821  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.084   4.262  -4.802  1.00  0.00           H  
HETATM   51  H8  UNL     1      -0.396   5.961  -4.493  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.046   5.957  -3.479  1.00  0.00           H  
HETATM   53  H10 UNL     1      -0.916   5.237  -2.251  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.314   3.932  -3.373  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.288   3.188  -1.201  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.188   4.154  -1.490  1.00  0.00           H  
HETATM   57  H14 UNL     1       1.712   2.679  -3.436  1.00  0.00           H  
HETATM   58  H15 UNL     1       0.188   1.738  -3.049  1.00  0.00           H  
HETATM   59  H16 UNL     1       2.138   0.739  -2.014  1.00  0.00           H  
HETATM   60  H17 UNL     1       2.487   2.258  -1.099  1.00  0.00           H  
HETATM   61  H18 UNL     1      -0.827   2.983   1.555  1.00  0.00           H  
HETATM   62  H19 UNL     1       0.898   3.294   1.264  1.00  0.00           H  
HETATM   63  H20 UNL     1      -0.171   1.108   3.025  1.00  0.00           H  
HETATM   64  H21 UNL     1       1.602   1.535   2.753  1.00  0.00           H  
HETATM   65  H22 UNL     1      -0.590   3.353   3.910  1.00  0.00           H  
HETATM   66  H23 UNL     1       1.055   3.904   3.557  1.00  0.00           H  
HETATM   67  H24 UNL     1       0.669   3.501   5.910  1.00  0.00           H  
HETATM   68  H25 UNL     1       1.943   2.394   5.282  1.00  0.00           H  
HETATM   69  H26 UNL     1       0.016   0.701   4.950  1.00  0.00           H  
HETATM   70  H27 UNL     1      -1.081   1.940   5.652  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.564   0.148   7.277  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.172   0.365   7.121  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.877   2.392   8.177  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.138   1.338   9.189  1.00  0.00           H  
HETATM   75  H32 UNL     1       2.039   2.831   7.633  1.00  0.00           H  
HETATM   76  H33 UNL     1       0.689   4.004   8.151  1.00  0.00           H  
HETATM   77  H34 UNL     1       1.569   2.975   9.325  1.00  0.00           H  
HETATM   78  H35 UNL     1      -1.942  -1.655  -0.683  1.00  0.00           H  
HETATM   79  H36 UNL     1      -1.319  -1.278  -2.295  1.00  0.00           H  
HETATM   80  H37 UNL     1      -6.215  -0.889  -2.562  1.00  0.00           H  
HETATM   81  H38 UNL     1      -5.892  -2.644  -2.678  1.00  0.00           H  
HETATM   82  H39 UNL     1      -6.787  -1.189  -0.148  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.955  -4.020  -1.096  1.00  0.00           H  
HETATM   84  H41 UNL     1      -5.040  -2.958  -0.028  1.00  0.00           H  
HETATM   85  H42 UNL     1      -7.132  -3.255   1.682  1.00  0.00           H  
HETATM   86  H43 UNL     1      -7.273  -4.772   0.724  1.00  0.00           H  
HETATM   87  H44 UNL     1      -5.740  -4.363   1.579  1.00  0.00           H  
HETATM   88  H45 UNL     1      -7.906  -3.009  -2.301  1.00  0.00           H  
HETATM   89  H46 UNL     1      -8.128  -1.251  -2.207  1.00  0.00           H  
HETATM   90  H47 UNL     1     -10.127  -2.455  -1.874  1.00  0.00           H  
HETATM   91  H48 UNL     1      -9.841  -1.472  -0.453  1.00  0.00           H  
HETATM   92  H49 UNL     1      -9.378  -4.569  -0.580  1.00  0.00           H  
HETATM   93  H50 UNL     1      -9.272  -3.514   0.869  1.00  0.00           H  
HETATM   94  H51 UNL     1     -11.440  -4.646   0.649  1.00  0.00           H  
HETATM   95  H52 UNL     1     -11.776  -3.584  -0.755  1.00  0.00           H  
HETATM   96  H53 UNL     1     -11.445  -2.801   0.821  1.00  0.00           H  
HETATM   97  H54 UNL     1       1.411  -1.963  -1.329  1.00  0.00           H  
HETATM   98  H55 UNL     1       2.112  -2.943  -0.015  1.00  0.00           H  
HETATM   99  H56 UNL     1       5.904  -1.191  -2.386  1.00  0.00           H  
HETATM  100  H57 UNL     1       5.158   0.289  -1.787  1.00  0.00           H  
HETATM  101  H58 UNL     1       5.593  -0.313   0.559  1.00  0.00           H  
HETATM  102  H59 UNL     1       7.980  -0.290   0.687  1.00  0.00           H  
HETATM  103  H60 UNL     1       7.261   0.933  -0.372  1.00  0.00           H  
HETATM  104  H61 UNL     1       9.264  -1.157  -0.936  1.00  0.00           H  
HETATM  105  H62 UNL     1       8.883   0.323  -1.810  1.00  0.00           H  
HETATM  106  H63 UNL     1       7.939  -1.096  -2.245  1.00  0.00           H  
HETATM  107  H64 UNL     1       5.161  -2.632   0.358  1.00  0.00           H  
HETATM  108  H65 UNL     1       6.678  -2.359   1.225  1.00  0.00           H  
HETATM  109  H66 UNL     1       6.299  -3.323  -1.696  1.00  0.00           H  
HETATM  110  H67 UNL     1       7.901  -3.109  -0.974  1.00  0.00           H  
HETATM  111  H68 UNL     1       7.172  -5.410  -0.741  1.00  0.00           H  
HETATM  112  H69 UNL     1       5.695  -4.770   0.178  1.00  0.00           H  
HETATM  113  H70 UNL     1       8.155  -5.444   1.312  1.00  0.00           H  
HETATM  114  H71 UNL     1       6.903  -4.366   2.102  1.00  0.00           H  
HETATM  115  H72 UNL     1       8.308  -3.666   1.137  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   18   31
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   75   76   77
CONECT   18   19
CONECT   19   20   78   79
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   80   81
CONECT   24   25   27   82
CONECT   25   26   83   84
CONECT   26   85   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   92   93
CONECT   30   94   95   96
CONECT   31   32
CONECT   32   33   97   98
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   99  100
CONECT   37   38   40  101
CONECT   38   39  102  103
CONECT   39  104  105  106
CONECT   40   41  107  108
CONECT   41   42  109  110
CONECT   42   43  111  112
CONECT   43  113  114  115
END

HMDB0031615
     RDKit          3D
Dioctyltin isooctylthioglycolate
115114  0  0  0  0  0  0  0  0999 V2000
    1.1904    2.9845   -6.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    3.5868   -5.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    4.5541   -5.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124    5.2158   -3.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933    4.4663   -2.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    3.5889   -2.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    2.4108   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    1.6431   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    1.0572   -0.0781 Sn  0  0  0  0  0  4  0  0  0  0  0  0
    0.1725    2.4924    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    1.9050    2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    3.0181    3.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    2.6071    5.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    1.5245    5.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    0.9511    7.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    1.8933    8.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    2.9777    8.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.7671   -1.1238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199   -0.9947   -1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -1.2292   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -1.1587   -3.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.5320   -1.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -1.7582   -2.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8212   -2.0646   -0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -3.2687   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -3.9217    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0891   -2.1920   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4115   -2.4038   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7092   -3.6139   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2231   -3.6629    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.0949    0.8784 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.9177   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920   -1.1199   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -0.1230    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688   -1.4652   -1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -0.7746   -1.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689   -0.8698   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.1528   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -0.6164   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264   -2.2871    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -3.2547   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -4.6317   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -4.5036    1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868    3.6573   -7.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207    2.9595   -7.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.9507   -6.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    2.7875   -5.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173    4.1363   -6.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    5.4166   -5.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839    4.2623   -4.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    5.9611   -4.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    5.9568   -3.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    5.2375   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    3.9322   -3.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879    3.1885   -1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    4.1539   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    2.6789   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    1.7380   -3.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375    0.7392   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    2.2577   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    2.9827    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    3.2942    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.1082    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016    1.5349    2.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    3.3535    3.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.9038    3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    3.5010    5.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    2.3942    5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156    0.7010    4.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.9398    5.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.1477    7.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    0.3650    7.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766    2.3917    8.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    1.3375    9.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    2.8315    7.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    4.0041    8.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.9747    9.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -1.6554   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.2783   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -0.8890   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -2.6437   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7868   -1.1886   -0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9552   -4.0198   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0402   -2.9585   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321   -3.2549    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2726   -4.7721    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7402   -4.3633    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9062   -3.0093   -2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1284   -1.2511   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1272   -2.4547   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8409   -1.4723   -0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3778   -4.5685   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2724   -3.5144    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4401   -4.6465    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7765   -3.5841   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4448   -2.8005    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110   -1.9628   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -2.9433   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -1.1906   -2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    0.2887   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -0.3133    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799   -0.2899    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    0.9327   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643   -1.1569   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8828    0.3227   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394   -1.0964   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610   -2.6316    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -2.3595    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991   -3.3228   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005   -3.1092   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715   -5.4095   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952   -4.7698    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -5.4437    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -4.3658    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3079   -3.6657    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 17 77  1  0
 19 78  1  0
 19 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 30 96  1  0
 32 97  1  0
 32 98  1  0
 36 99  1  0
 36100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 39106  1  0
 40107  1  0
 40108  1  0
 41109  1  0
 41110  1  0
 42111  1  0
 42112  1  0
 43113  1  0
 43114  1  0
 43115  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dioctyltin isooctylthioglycolic acid	Generator
2-Ethylhexyl 10-ethyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate, 14ci	HMDB
Advastab 17 mok	HMDB
Advastab 17mol	HMDB
Bis(2-ethylhexyl thioglycolato)dioctyltin	HMDB
Bis(2-ethylhexyl) ((dioctylstannylene)dithio)diacetate	HMDB
Di-(N-octyl)tin S,s'-bis(isooctylmercaptoacetate)	HMDB
Di-N-octyltin bis(2-ethylhexyl mercaptoacetate)	HMDB
Di-N-octyltin-2-ethylhexyl-dimercaptoethanoate	HMDB
Di-N-octyltin-dithioglycolic acid 2-ethylhexyl ester	HMDB
Dioctyltin bis(2-ethylhexyl thioglycolate)	HMDB
Dioctyltin bis(2-ethylhexylmercaptoacetate)	HMDB
Dioctyltin bis(isooctylmercaptoacetate)	HMDB
Dioctyltin S,s'-bis(2-ethylhexylthioglycolate)	HMDB
Dioctyltinbis(2-ethylhexyl mercaptoacetate)	HMDB
Tin, bis(mercaptoacetate)dioctyl-, bis(2-ethylhexyl) ester	HMDB
Tin, dioctyl-, bis(2-ethylhexylthioglycolate)	HMDB
Irgastab 17 mok	HMDB
Di-N-octyltin-2-ethyl-N-hexyldithioglycollate	HMDB

Chemical Formula

C₃₆H₇₂O₄S₂Sn

Average Molecular Weight

751.79

Monoisotopic Molecular Weight

752.389398743

IUPAC Name

2-ethylhexyl 2-{[({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)dioctylstannyl]sulfanyl}acetate

Traditional Name

advastab 17 mok

CAS Registry Number

15571-58-1

SMILES

CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2

InChI Key

VXGIVDFKZKMKQO-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Dialkyltin salt
Sulfenyl compound
Organic metal salt
Dialkyltin
Carbonyl group
Organic salt
Organosulfur compound
Organooxygen compound
Organometallic compound
Organic post-transition metal moeity
Organic oxide
Organic tin salt
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031615)

Cellular substructure

Membrane (HMDB: HMDB0031615)

Source

Endogenous

Endogenous (HMDB: HMDB0031615)

Exogenous

Food

Food (HMDB: HMDB0031615)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.2e-12 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	9.95	ALOGPS
logP	14.68	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	189.26 m³·mol⁻¹	ChemAxon
Polarizability	83.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	314.9	32859911
AllCCS	[M+H-H2O]+	315.2	32859911
AllCCS	[M+NH4]+	314.6	32859911
AllCCS	[M+Na]+	314.5	32859911
AllCCS	[M-H]-	90.9	32859911
AllCCS	[M+Na-2H]-	94.6	32859911
AllCCS	[M+HCOO]-	98.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dioctyltin isooctylthioglycolate	CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC	4219.3	Standard polar	33892256
Dioctyltin isooctylthioglycolate	CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC	4316.5	Standard non polar	33892256
Dioctyltin isooctylthioglycolate	CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC	4343.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dioctyltin isooctylthioglycolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5910022000-b0ee892ca2b6c7a69e68	2017-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 10V, Positive-QTOF	splash10-0a4i-0000000900-129f983a714577251046	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 20V, Positive-QTOF	splash10-0a4i-0000000900-129f983a714577251046	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 40V, Positive-QTOF	splash10-0a4i-0000000900-129f983a714577251046	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 10V, Negative-QTOF	splash10-0a4i-0000000900-ec3fa416b91ab37c466a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 20V, Negative-QTOF	splash10-0a4i-0000000900-ec3fa416b91ab37c466a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 40V, Negative-QTOF	splash10-0a4i-0000000900-ec3fa416b91ab37c466a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 10V, Positive-QTOF	splash10-0udj-0000041900-450b073a47d567b2d391	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 20V, Positive-QTOF	splash10-052b-9300041000-5478f8695a0220a807fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 40V, Positive-QTOF	splash10-0900-9700000000-c5f6d88b8a853fe6b740	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 10V, Negative-QTOF	splash10-0udi-0000040900-63382b63f1b58bf0cff7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 20V, Negative-QTOF	splash10-0002-0208290100-6afde1847263bcb57dda	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dioctyltin isooctylthioglycolate 40V, Negative-QTOF	splash10-000i-2400629100-b7a74cd75ce793596e25	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB008252

KNApSAcK ID

Not Available

Chemspider ID

7850483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15978303

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1312501

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dioctyltin isooctylthioglycolate (HMDB0031615)

MOL for HMDB0031615 (Dioctyltin isooctylthioglycolate)

3D MOL for HMDB0031615 (Dioctyltin isooctylthioglycolate)

3D SDF for HMDB0031615 (Dioctyltin isooctylthioglycolate)

3D-SDF for HMDB0031615 (Dioctyltin isooctylthioglycolate)

PDB for HMDB0031615 (Dioctyltin isooctylthioglycolate)

3D PDB for HMDB0031615 (Dioctyltin isooctylthioglycolate)

SMILES for HMDB0031615 (Dioctyltin isooctylthioglycolate)

INCHI for HMDB0031615 (Dioctyltin isooctylthioglycolate)

Structure for HMDB0031615 (Dioctyltin isooctylthioglycolate)

3D Structure for HMDB0031615 (Dioctyltin isooctylthioglycolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra