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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:47:39 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038474

Secondary Accession Numbers

HMDB38474

Metabolite Identification

Common Name

Dilauryl 3,3'-thiodipropionate

Description

Dilauryl 3,3'-thiodipropionate 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 Dilauryl 3,3'-thiodipropionate.

Structure

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


  Mrv0541 05061310292D          

 36 35  0  0  0  0            999 V2000
    8.0586   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 36 35  1  0  0  0  0
M  END

HMDB0038474
     RDKit          3D
Dilauryl 3,3'-thiodipropionate
 94 93  0  0  0  0  0  0  0  0999 V2000
   11.6588    3.3375    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    2.1713    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1178    1.2953   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077    0.8388    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617   -0.0112    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312   -1.2188   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940   -2.0920   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927   -1.3737   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -2.2757   -2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -2.8040   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   -3.6978   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -2.9241   -2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -1.8327   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -2.0158   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.1820   -0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.8725   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.4464   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    1.7708   -0.0809 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.7499    1.9875 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    0.7859    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    1.2271    3.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.2152    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    0.8286    0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155    1.6354    1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    1.6182    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.0689    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    1.1334    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512   -0.2496    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6175   -1.1975    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0539   -0.7954    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7011   -0.7502    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1517   -0.3505    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7846   -0.2959   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2462    0.0937   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4355    1.4412   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9504    1.6814   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    3.5827    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4317    3.1155    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3553    4.2184    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7998    2.5020   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9450    1.5708    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5699    0.4577   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5486    1.9158   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9839    1.6688    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9661    0.1501    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.6424   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.2798    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2298   -0.9703   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2868   -1.8017    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -2.4243    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1193   -0.4757   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786   -3.1591   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554   -1.7136   -3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -3.4625   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -2.0211   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -4.5740   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -4.1204   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -3.6410   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -2.5569   -3.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.8613   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.9586    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    0.4924   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    0.5395   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.2922    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.6922    3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.5853    3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.2514    3.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    2.3655   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.6350   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    3.0762    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    2.2055   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441    1.5011    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770    1.1490    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -0.6206    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -0.2692   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2006    0.0638   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807   -1.7371   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4516    0.6889   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2807    2.2595   -1.0057 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
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 36 93  1  0
 36 94  1  0
M  END


  Mrv0541 05061310292D          

 36 35  0  0  0  0            999 V2000
    8.0586   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  2  0  0  0  0
 33 25  1  0  0  0  0
 33 29  1  0  0  0  0
 34 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038474

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O4S2/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-36-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

> <INCHI_KEY>
OHCIBJNNZNPROG-UHFFFAOYSA-N

> <FORMULA>
C30H58O4S2

> <MOLECULAR_WEIGHT>
546.909

> <EXACT_MASS>
546.377651724

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
70.53264376981407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulfanyl}propanoate

> <ALOGPS_LOGP>
9.68

> <JCHEM_LOGP>
10.781284067333335

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741115448936182

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
159.561

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulfanyl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038474
     RDKit          3D
Dilauryl 3,3'-thiodipropionate
 94 93  0  0  0  0  0  0  0  0999 V2000
   11.6588    3.3375    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    2.1713    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1178    1.2953   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077    0.8388    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617   -0.0112    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312   -1.2188   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940   -2.0920   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927   -1.3737   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -2.2757   -2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -2.8040   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   -3.6978   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -2.9241   -2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -1.8327   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -2.0158   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.1820   -0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.8725   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.4464   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    1.7708   -0.0809 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.7499    1.9875 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    0.7859    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    1.2271    3.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.2152    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    0.8286    0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155    1.6354    1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    1.6182    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.0689    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    1.1334    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512   -0.2496    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6175   -1.1975    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0539   -0.7954    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7011   -0.7502    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1517   -0.3505    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7846   -0.2959   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2462    0.0937   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4355    1.4412   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9504    1.6814   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    3.5827    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4317    3.1155    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3553    4.2184    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7998    2.5020   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9450    1.5708    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5699    0.4577   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5486    1.9158   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9839    1.6688    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9661    0.1501    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.6424   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.2798    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2298   -0.9703   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2868   -1.8017    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -2.4243    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8786   -3.0042   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -1.1189   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   -0.4757   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786   -3.1591   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554   -1.7136   -3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -3.4625   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -2.0211   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -4.5740   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -4.1204   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -3.6410   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -2.5569   -3.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.8613   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.9586    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    0.4924   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    0.5395   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.2922    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.6922    3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.5853    3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.2514    3.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    2.3655   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.6350   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    3.0762    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    2.2055   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441    1.5011    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770    1.1490    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843   -0.6206    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -0.2692   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1530   -1.1630    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5307   -2.2231    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6233   -1.5619    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2340    0.1725    2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2006    0.0638   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807   -1.7371   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6338   -1.1262    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2065    0.6125    0.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7547   -1.2938   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2338    0.3995   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6491    0.1384   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7666   -0.6494   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0397    1.4833    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9888    2.2725   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1539    2.2601    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4516    0.6889   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2807    2.2595   -1.0057 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
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  9 10  1  0
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 14 15  2  0
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 18 19  1  0
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 35 36  1  0
  1 37  1  0
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 36 92  1  0
 36 93  1  0
 36 94  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      15.043  -9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      59.054  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.376  -8.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      57.720  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      56.387  -8.566   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      55.053  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.377  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      53.719  -8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.711  -8.566   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.386  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.045  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.052  -8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.378  -8.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      49.718  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.712  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.385  -8.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.046  -8.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.051  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.379  -9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.717  -8.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.714  -9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      40.383  -8.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.713  -8.566   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      44.384  -9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.048  -8.566   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.049  -9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.381  -8.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      41.716  -9.336   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      32.381  -7.026   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      41.716 -10.876   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      31.047  -9.336   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      43.050  -8.566   0.000  0.00  0.00           O+0
HETATM   35  S   UNK     0      36.382  -9.336   0.000  0.00  0.00           S+0
HETATM   36  S   UNK     0      37.715  -8.566   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   25                                                       
CONECT   22   20   26                                                       
CONECT   23   27   29                                                       
CONECT   24   28   30                                                       
CONECT   25   21   33                                                       
CONECT   26   22   34                                                       
CONECT   27   23   35                                                       
CONECT   28   24   36                                                       
CONECT   29   23   31   33                                                  
CONECT   30   24   32   34                                                  
CONECT   31   29                                                            
CONECT   32   30                                                            
CONECT   33   25   29                                                       
CONECT   34   26   30                                                       
CONECT   35   27   36                                                       
CONECT   36   28   35                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0038474
HETATM    1  C1  UNL     1      11.659   3.337   0.848  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.263   2.171   0.133  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.118   1.295  -0.382  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.308   0.839   0.789  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.162  -0.011   0.318  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.631  -1.219  -0.400  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.494  -2.092  -0.896  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.593  -1.374  -1.839  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.483  -2.276  -2.310  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.613  -2.804  -1.230  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.551  -3.698  -1.822  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.693  -2.924  -2.775  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.042  -1.833  -2.148  1.00  0.00           O  
HETATM   14  C13 UNL     1       2.140  -2.016  -1.132  1.00  0.00           C  
HETATM   15  O2  UNL     1       1.872  -3.182  -0.740  1.00  0.00           O  
HETATM   16  C14 UNL     1       1.468  -0.872  -0.478  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.063   0.446  -0.916  1.00  0.00           C  
HETATM   18  S1  UNL     1       1.155   1.771  -0.081  1.00  0.00           S  
HETATM   19  S2  UNL     1       1.406   1.750   1.987  1.00  0.00           S  
HETATM   20  C16 UNL     1       0.272   0.786   2.938  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.144   1.227   3.009  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.794   1.215   1.699  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.203   0.829   0.677  1.00  0.00           O  
HETATM   24  O4  UNL     1      -3.116   1.635   1.504  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.701   1.618   0.212  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.128   2.069   0.330  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.890   1.133   1.233  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.851  -0.250   0.647  1.00  0.00           C  
HETATM   29  C23 UNL     1      -6.618  -1.197   1.503  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.054  -0.795   1.619  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.701  -0.750   0.236  1.00  0.00           C  
HETATM   32  C26 UNL     1     -10.152  -0.350   0.427  1.00  0.00           C  
HETATM   33  C27 UNL     1     -10.785  -0.296  -0.962  1.00  0.00           C  
HETATM   34  C28 UNL     1     -12.246   0.094  -0.840  1.00  0.00           C  
HETATM   35  C29 UNL     1     -12.436   1.441  -0.190  1.00  0.00           C  
HETATM   36  C30 UNL     1     -13.950   1.681  -0.140  1.00  0.00           C  
HETATM   37  H1  UNL     1      10.691   3.583   0.330  1.00  0.00           H  
HETATM   38  H2  UNL     1      11.432   3.116   1.902  1.00  0.00           H  
HETATM   39  H3  UNL     1      12.355   4.218   0.834  1.00  0.00           H  
HETATM   40  H4  UNL     1      12.800   2.502  -0.776  1.00  0.00           H  
HETATM   41  H5  UNL     1      12.945   1.571   0.731  1.00  0.00           H  
HETATM   42  H6  UNL     1      11.570   0.458  -0.950  1.00  0.00           H  
HETATM   43  H7  UNL     1      10.549   1.916  -1.092  1.00  0.00           H  
HETATM   44  H8  UNL     1       9.984   1.669   1.445  1.00  0.00           H  
HETATM   45  H9  UNL     1      10.966   0.150   1.396  1.00  0.00           H  
HETATM   46  H10 UNL     1       8.486   0.642  -0.264  1.00  0.00           H  
HETATM   47  H11 UNL     1       8.578  -0.280   1.247  1.00  0.00           H  
HETATM   48  H12 UNL     1      10.230  -0.970  -1.299  1.00  0.00           H  
HETATM   49  H13 UNL     1      10.287  -1.802   0.274  1.00  0.00           H  
HETATM   50  H14 UNL     1       7.939  -2.424   0.008  1.00  0.00           H  
HETATM   51  H15 UNL     1       8.879  -3.004  -1.391  1.00  0.00           H  
HETATM   52  H16 UNL     1       8.185  -1.119  -2.765  1.00  0.00           H  
HETATM   53  H17 UNL     1       7.119  -0.476  -1.391  1.00  0.00           H  
HETATM   54  H18 UNL     1       6.879  -3.159  -2.879  1.00  0.00           H  
HETATM   55  H19 UNL     1       5.855  -1.714  -3.063  1.00  0.00           H  
HETATM   56  H20 UNL     1       6.230  -3.462  -0.561  1.00  0.00           H  
HETATM   57  H21 UNL     1       5.084  -2.021  -0.654  1.00  0.00           H  
HETATM   58  H22 UNL     1       5.008  -4.574  -2.346  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.969  -4.120  -0.991  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.905  -3.641  -3.191  1.00  0.00           H  
HETATM   61  H25 UNL     1       4.205  -2.557  -3.675  1.00  0.00           H  
HETATM   62  H26 UNL     1       0.396  -0.861  -0.774  1.00  0.00           H  
HETATM   63  H27 UNL     1       1.542  -0.959   0.644  1.00  0.00           H  
HETATM   64  H28 UNL     1       3.153   0.492  -0.692  1.00  0.00           H  
HETATM   65  H29 UNL     1       1.869   0.540  -2.004  1.00  0.00           H  
HETATM   66  H30 UNL     1       0.351  -0.292   2.578  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.685   0.692   3.996  1.00  0.00           H  
HETATM   68  H32 UNL     1      -1.755   0.585   3.701  1.00  0.00           H  
HETATM   69  H33 UNL     1      -1.192   2.251   3.486  1.00  0.00           H  
HETATM   70  H34 UNL     1      -3.190   2.365  -0.456  1.00  0.00           H  
HETATM   71  H35 UNL     1      -3.603   0.635  -0.263  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.156   3.076   0.842  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.622   2.206  -0.648  1.00  0.00           H  
HETATM   74  H38 UNL     1      -6.944   1.501   1.347  1.00  0.00           H  
HETATM   75  H39 UNL     1      -5.477   1.149   2.262  1.00  0.00           H  
HETATM   76  H40 UNL     1      -4.784  -0.621   0.668  1.00  0.00           H  
HETATM   77  H41 UNL     1      -6.135  -0.269  -0.416  1.00  0.00           H  
HETATM   78  H42 UNL     1      -6.153  -1.163   2.528  1.00  0.00           H  
HETATM   79  H43 UNL     1      -6.531  -2.223   1.084  1.00  0.00           H  
HETATM   80  H44 UNL     1      -8.623  -1.562   2.223  1.00  0.00           H  
HETATM   81  H45 UNL     1      -8.234   0.173   2.094  1.00  0.00           H  
HETATM   82  H46 UNL     1      -8.201   0.064  -0.344  1.00  0.00           H  
HETATM   83  H47 UNL     1      -8.581  -1.737  -0.215  1.00  0.00           H  
HETATM   84  H48 UNL     1     -10.634  -1.126   1.049  1.00  0.00           H  
HETATM   85  H49 UNL     1     -10.206   0.612   0.929  1.00  0.00           H  
HETATM   86  H50 UNL     1     -10.755  -1.294  -1.438  1.00  0.00           H  
HETATM   87  H51 UNL     1     -10.234   0.400  -1.609  1.00  0.00           H  
HETATM   88  H52 UNL     1     -12.649   0.138  -1.861  1.00  0.00           H  
HETATM   89  H53 UNL     1     -12.767  -0.649  -0.222  1.00  0.00           H  
HETATM   90  H54 UNL     1     -12.040   1.483   0.837  1.00  0.00           H  
HETATM   91  H55 UNL     1     -11.989   2.273  -0.780  1.00  0.00           H  
HETATM   92  H56 UNL     1     -14.154   2.260   0.790  1.00  0.00           H  
HETATM   93  H57 UNL     1     -14.452   0.689  -0.038  1.00  0.00           H  
HETATM   94  H58 UNL     1     -14.281   2.260  -1.006  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   46   47
CONECT    6    7   48   49
CONECT    7    8   50   51
CONECT    8    9   52   53
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60   61
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   62   63
CONECT   17   18   64   65
CONECT   18   19
CONECT   19   20
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28   74   75
CONECT   28   29   76   77
CONECT   29   30   78   79
CONECT   30   31   80   81
CONECT   31   32   82   83
CONECT   32   33   84   85
CONECT   33   34   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   92   93   94
END

HMDB0038474
     RDKit          3D
Dilauryl 3,3'-thiodipropionate
 94 93  0  0  0  0  0  0  0  0999 V2000
   11.6588    3.3375    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628    2.1713    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1178    1.2953   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077    0.8388    0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1617   -0.0112    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312   -1.2188   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940   -2.0920   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5927   -1.3737   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -2.2757   -2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125   -2.8040   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   -3.6978   -1.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -2.9241   -2.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -1.8327   -2.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -2.0158   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.1820   -0.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -0.8725   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    0.4464   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    1.7708   -0.0809 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.7499    1.9875 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    0.7859    2.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    1.2271    3.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    1.2152    1.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    0.8286    0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155    1.6354    1.5039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7011    1.6182    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277    2.0689    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8903    1.1334    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512   -0.2496    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6175   -1.1975    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0539   -0.7954    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7011   -0.7502    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1517   -0.3505    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7846   -0.2959   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2462    0.0937   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4355    1.4412   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9504    1.6814   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6914    3.5827    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4317    3.1155    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3553    4.2184    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7998    2.5020   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9450    1.5708    0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5699    0.4577   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5486    1.9158   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9839    1.6688    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9661    0.1501    1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.6424   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.2798    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2298   -0.9703   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2868   -1.8017    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -2.4243    0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8786   -3.0042   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849   -1.1189   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   -0.4757   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786   -3.1591   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554   -1.7136   -3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -3.4625   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0839   -2.0211   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -4.5740   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694   -4.1204   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051   -3.6410   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047   -2.5569   -3.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.8613   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.9586    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    0.4924   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690    0.5395   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.2922    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.6922    3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.5853    3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.2514    3.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    2.3655   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.6350   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563    3.0762    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6221    2.2055   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9441    1.5011    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6233   -1.5619    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2006    0.0638   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807   -1.7371   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7547   -1.2938   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2338    0.3995   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6491    0.1384   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0397    1.4833    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9888    2.2725   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1539    2.2601    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4516    0.6889   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2807    2.2595   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dilauryl 3,3'-thiodipropionic acid	Generator
Dilauryl 3,3'-dithiodipropionate	HMDB
Propanoic acid, 3,3'-dithiobis-, 1,1'-didodecyl ester	HMDB
Propanoic acid, 3,3'-dithiobis-, didodecyl ester (9ci)	HMDB
Propionic acid, 3,3'-dithiodi-, didodecyl ester (7ci,8ci)	HMDB
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulfanyl}propanoic acid	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulphanyl}propanoate	Generator
Dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulphanyl}propanoic acid	Generator

Chemical Formula

C₃₀H₅₈O₄S₂

Average Molecular Weight

546.909

Monoisotopic Molecular Weight

546.377651724

IUPAC Name

dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulfanyl}propanoate

Traditional Name

dodecyl 3-{[3-(dodecyloxy)-3-oxopropyl]disulfanyl}propanoate

CAS Registry Number

5926-55-6

SMILES

CCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCC

InChI Identifier

InChI=1S/C30H58O4S2/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-36-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3

InChI Key

OHCIBJNNZNPROG-UHFFFAOYSA-N

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
Dialkyldisulfide
Organic disulfide
Carboxylic acid ester
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038474)

Cellular substructure

Membrane (HMDB: HMDB0038474)

Source

Exogenous

Food

Food (HMDB: HMDB0038474)

Not Available

Nutrient (HMDB: HMDB0038474)

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	1.7e-05 g/L	ALOGPS
logP	9.68	ALOGPS
logP	10.78	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Basic)	-6.7	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	31	ChemAxon
Refractivity	159.56 m³·mol⁻¹	ChemAxon
Polarizability	70.53 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
DarkChem	[M+H]+	232.203	31661259
DarkChem	[M-H]-	224.223	31661259
DeepCCS	[M+H]+	228.229	30932474
DeepCCS	[M-H]-	225.679	30932474
DeepCCS	[M-2H]-	259.441	30932474
DeepCCS	[M+Na]+	234.795	30932474
AllCCS	[M+H]+	246.5	32859911
AllCCS	[M+H-H2O]+	245.8	32859911
AllCCS	[M+NH4]+	247.1	32859911
AllCCS	[M+Na]+	247.2	32859911
AllCCS	[M-H]-	218.5	32859911
AllCCS	[M+Na-2H]-	222.4	32859911
AllCCS	[M+HCOO]-	226.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dilauryl 3,3'-thiodipropionate	CCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCC	3882.9	Standard polar	33892256
Dilauryl 3,3'-thiodipropionate	CCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCC	3930.6	Standard non polar	33892256
Dilauryl 3,3'-thiodipropionate	CCCCCCCCCCCCOC(=O)CCSSCCC(=O)OCCCCCCCCCCCC	3970.3	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 - Dilauryl 3,3'-thiodipropionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-02tc-5936000000-8f4b2e9ac57684755d9e	2017-09-01	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 - Dilauryl 3,3'-thiodipropionate 10V, Positive-QTOF	splash10-0002-0544090000-ea2f353d8dfdece3c196	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 20V, Positive-QTOF	splash10-014i-2922000000-77df86e8a1114cee4f8c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 40V, Positive-QTOF	splash10-014i-5910200000-6a352928072f2da6293f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 10V, Negative-QTOF	splash10-052b-0429060000-39dca6f36e184ae8bb88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 20V, Negative-QTOF	splash10-00dr-5894010000-6fff342cf1bfc9367d10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 40V, Negative-QTOF	splash10-0aou-1923000000-f41bdbe013c6bf004428	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 10V, Positive-QTOF	splash10-0002-3012090000-e17a8d1f5bd2f658024f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 20V, Positive-QTOF	splash10-054k-9616460000-aec836c934f9fd214137	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 40V, Positive-QTOF	splash10-0a4l-9300000000-8d0a96673fbb012d0f69	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 10V, Negative-QTOF	splash10-0002-0145090000-173826ef6c5c892bc0be	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 20V, Negative-QTOF	splash10-0kmi-6795030000-39b1953746793175ba26	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dilauryl 3,3'-thiodipropionate 40V, Negative-QTOF	splash10-0a4i-0429100000-2dbd9fb59a4dceee7089	2021-09-25	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

FDB017838

KNApSAcK ID

Not Available

Chemspider ID

30777257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24758198

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

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

Showing metabocard for Dilauryl 3,3'-thiodipropionate (HMDB0038474)

MOL for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

3D MOL for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

3D SDF for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

3D-SDF for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

PDB for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

3D PDB for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

SMILES for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

INCHI for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

Structure for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

3D Structure for HMDB0038474 (Dilauryl 3,3'-thiodipropionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra