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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:56:38 UTC

Update Date

2021-09-26 23:03:39 UTC

HMDB ID

HMDB0251577

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dolastatin 15

Description

NSC617668 belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. NSC617668 is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dolastatin 15 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dolastatin 15 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171523092D          

 60 63  0  0  0  0            999 V2000
  -12.1659    4.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4514    3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7369    4.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8437    5.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5081    5.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4312    4.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9832    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8117    3.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4248    2.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2533    1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8664    1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6510    1.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8225    2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2094    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6107    4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258    5.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2752    3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7601    3.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4245    2.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6041    2.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7345    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9894    0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3220    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6545    0.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8699    0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2568    1.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2504   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8379   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9447   -0.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2302   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2302    0.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5157   -1.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2302   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013   -0.1711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868   -1.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -0.5836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547    3.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698    4.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1191    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 18 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END

HMDB0251577
     RDKit          3D
Dolastatin 15
128131  0  0  0  0  0  0  0  0999 V2000
    9.5331   -0.2332    3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   -0.7861    2.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8340   -1.1037    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626   -2.2931    1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3019   -2.1756    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -3.1327    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -0.7951    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -0.1727   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.9932   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -1.1262   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -0.2309   -1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    0.8647   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.4403   -2.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    1.4984   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.8027   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    2.2727   -3.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618    0.8207   -2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    0.7889   -1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    0.1929   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -0.3809   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.2776    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.9376    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.7377    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.4833    3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.2501    1.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.1172    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.2371    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    0.2750    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    0.2327    3.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.9780    4.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    1.5477    4.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.5732    1.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -2.0354    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226   -0.2443    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -1.3618    1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    0.9492    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4506    0.4898   -0.0322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5716    0.7351   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181    1.3635   -1.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6947    0.3439   -2.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2406   -0.1692   -3.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3293   -1.3575   -3.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4257   -0.5225   -4.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6771   -0.4742   -1.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3819    0.2114   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2571   -1.7334   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452    1.9509    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    2.6596    2.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0828    1.3597    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -0.5598   -2.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -1.1856   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -1.3331   -3.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1072   -0.1109    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    0.9473    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152    0.4443   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817    0.3036   -1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5422   -0.1858   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168   -0.5386   -2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393   -0.3975   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    0.0973   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872   -0.9439    4.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947    0.6685    3.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4148   -0.0080    4.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588   -3.1949    2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -1.7730   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.6897   -0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    3.2373   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    3.5185   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    2.2779   -4.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    2.9038   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    0.6904   -3.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342    0.0943   -3.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    1.1425    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -0.8970    1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.8314    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -1.5831    3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -0.5529    3.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    1.3632    2.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    0.4957    3.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080    1.3228    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    0.1857    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -1.4421    4.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.6369    5.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580   -1.7839    4.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    1.2948    5.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    2.1579    3.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    2.1582    4.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -2.5409    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -2.2825    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319   -2.4085    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5496    1.4750    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1577   -0.0057    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2290    1.3586   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969    0.6325   -4.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -2.3024   -3.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8660   -1.5716   -4.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4532   -1.1779   -2.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2916   -0.0879   -5.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4559   -1.6399   -4.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004171523092D          

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M  END
> <DATABASE_ID>
HMDB0251577

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=O)N(C1CC1=CC=CC=C1)C(=O)C(OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)

> <INCHI_KEY>
LQKSHSFQQRCAFW-UHFFFAOYSA-N

> <FORMULA>
C45H68N6O9

> <MOLECULAR_WEIGHT>
837.072

> <EXACT_MASS>
836.504777794

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.68292138454163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl 1-[1-(2-{2-[2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido}-3-methylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
3.7981161863520683

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.621329806761633

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.828692043643933

> <JCHEM_PKA_STRONGEST_BASIC>
8.024505090865818

> <JCHEM_POLAR_SURFACE_AREA>
166.18

> <JCHEM_REFRACTIVITY>
227.1618000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl 1-[1-(2-{2-[2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido}-3-methylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251577
     RDKit          3D
Dolastatin 15
128131  0  0  0  0  0  0  0  0999 V2000
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    7.3019   -2.1756    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -22.710   7.932   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -21.376   7.162   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -20.042   7.932   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.881   9.464   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.375   9.784   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -17.749  11.191   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0     -17.605   8.450   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -18.635   7.306   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.315   5.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.460   4.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.139   3.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.284   2.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.749   2.708   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -22.069   4.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -20.924   5.245   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.073   8.289   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -15.168   9.535   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -15.447   6.883   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -16.352   5.637   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -15.726   4.230   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -14.194   4.069   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -16.631   2.984   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.171   2.984   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.647   1.519   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.401   0.614   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -16.155   1.519   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -14.690   1.043   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -13.546   2.074   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -14.370  -0.463   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.401  -1.607   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.631  -2.941   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.124  -2.621   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -12.963  -1.089   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -11.630  -0.319   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.630   1.221   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.296  -1.089   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.296  -2.629   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.630  -3.399   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.962  -3.399   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -8.962  -0.319   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -8.962   1.221   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.629  -1.089   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.629  -2.629   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.295  -0.319   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -4.961  -1.089   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -3.628  -0.319   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.628   1.221   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.294  -1.089   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.960  -0.319   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.373  -1.089   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.960   1.221   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -2.294  -2.629   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -3.628  -3.399   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.960  -3.399   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.295   1.221   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.961   1.991   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.629   1.991   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.915   6.722   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.010   7.967   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.289   5.315   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   16                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   58                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   44   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   18   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

COMPND    HMDB0251577
HETATM    1  C1  UNL     1       9.533  -0.233   3.991  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.862  -0.786   2.729  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.834  -1.104   1.827  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.363  -2.293   1.543  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.302  -2.176   0.561  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.622  -3.133   0.056  1.00  0.00           O  
HETATM    7  N1  UNL     1       7.113  -0.795   0.223  1.00  0.00           N  
HETATM    8  C5  UNL     1       6.219  -0.173  -0.584  1.00  0.00           C  
HETATM    9  O3  UNL     1       6.092   0.993  -0.829  1.00  0.00           O  
HETATM   10  C6  UNL     1       5.060  -1.126  -1.386  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.115  -0.231  -1.278  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.545   0.865  -1.731  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.002   1.440  -2.737  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.317   1.498  -1.085  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.110   2.803  -1.892  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.473   2.273  -3.164  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.062   0.821  -2.857  1.00  0.00           C  
HETATM   18  N2  UNL     1       1.113   0.789  -1.392  1.00  0.00           N  
HETATM   19  C12 UNL     1       0.158   0.193  -0.549  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.790  -0.381  -1.119  1.00  0.00           O  
HETATM   21  C13 UNL     1       0.318   0.278   0.864  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.107  -0.938   1.430  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.908  -0.738   2.917  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.062   0.483   3.015  1.00  0.00           C  
HETATM   25  N3  UNL     1      -0.788   0.250   1.794  1.00  0.00           N  
HETATM   26  C17 UNL     1      -2.144   0.117   1.579  1.00  0.00           C  
HETATM   27  O7  UNL     1      -2.539  -0.237   0.351  1.00  0.00           O  
HETATM   28  C18 UNL     1      -3.351   0.275   2.400  1.00  0.00           C  
HETATM   29  C19 UNL     1      -3.334   0.233   3.869  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.809  -0.978   4.556  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.936   1.548   4.490  1.00  0.00           C  
HETATM   32  N4  UNL     1      -4.463  -0.573   1.925  1.00  0.00           N  
HETATM   33  C22 UNL     1      -4.259  -2.035   2.177  1.00  0.00           C  
HETATM   34  C23 UNL     1      -5.623  -0.244   1.262  1.00  0.00           C  
HETATM   35  O8  UNL     1      -6.359  -1.362   1.056  1.00  0.00           O  
HETATM   36  C24 UNL     1      -6.251   0.949   0.735  1.00  0.00           C  
HETATM   37  N5  UNL     1      -7.451   0.490  -0.032  1.00  0.00           N  
HETATM   38  C25 UNL     1      -7.572   0.735  -1.399  1.00  0.00           C  
HETATM   39  O9  UNL     1      -6.618   1.363  -1.979  1.00  0.00           O  
HETATM   40  C26 UNL     1      -8.695   0.344  -2.262  1.00  0.00           C  
HETATM   41  C27 UNL     1      -8.241  -0.169  -3.580  1.00  0.00           C  
HETATM   42  C28 UNL     1      -7.329  -1.358  -3.479  1.00  0.00           C  
HETATM   43  C29 UNL     1      -9.426  -0.522  -4.480  1.00  0.00           C  
HETATM   44  N6  UNL     1      -9.677  -0.474  -1.652  1.00  0.00           N  
HETATM   45  C30 UNL     1     -10.382   0.211  -0.575  1.00  0.00           C  
HETATM   46  C31 UNL     1      -9.257  -1.733  -1.134  1.00  0.00           C  
HETATM   47  C32 UNL     1      -6.845   1.951   1.657  1.00  0.00           C  
HETATM   48  C33 UNL     1      -5.977   2.660   2.631  1.00  0.00           C  
HETATM   49  C34 UNL     1      -8.083   1.360   2.366  1.00  0.00           C  
HETATM   50  C35 UNL     1       5.601  -0.560  -2.964  1.00  0.00           C  
HETATM   51  C36 UNL     1       4.631  -1.186  -3.864  1.00  0.00           C  
HETATM   52  C37 UNL     1       6.887  -1.333  -3.081  1.00  0.00           C  
HETATM   53  C38 UNL     1       8.107  -0.111   1.033  1.00  0.00           C  
HETATM   54  C39 UNL     1       8.912   0.947   0.392  1.00  0.00           C  
HETATM   55  C40 UNL     1       9.915   0.444  -0.538  1.00  0.00           C  
HETATM   56  C41 UNL     1       9.582   0.304  -1.889  1.00  0.00           C  
HETATM   57  C42 UNL     1      10.542  -0.186  -2.742  1.00  0.00           C  
HETATM   58  C43 UNL     1      11.817  -0.539  -2.309  1.00  0.00           C  
HETATM   59  C44 UNL     1      12.139  -0.398  -0.986  1.00  0.00           C  
HETATM   60  C45 UNL     1      11.180   0.097  -0.105  1.00  0.00           C  
HETATM   61  H1  UNL     1       8.887  -0.944   4.567  1.00  0.00           H  
HETATM   62  H2  UNL     1       8.895   0.668   3.796  1.00  0.00           H  
HETATM   63  H3  UNL     1      10.415  -0.008   4.603  1.00  0.00           H  
HETATM   64  H4  UNL     1       8.759  -3.195   2.015  1.00  0.00           H  
HETATM   65  H5  UNL     1       5.762  -1.773  -1.483  1.00  0.00           H  
HETATM   66  H6  UNL     1       2.490   1.690  -0.035  1.00  0.00           H  
HETATM   67  H7  UNL     1       3.087   3.237  -2.114  1.00  0.00           H  
HETATM   68  H8  UNL     1       1.515   3.518  -1.340  1.00  0.00           H  
HETATM   69  H9  UNL     1       2.187   2.278  -4.015  1.00  0.00           H  
HETATM   70  H10 UNL     1       0.619   2.904  -3.409  1.00  0.00           H  
HETATM   71  H11 UNL     1       0.053   0.690  -3.261  1.00  0.00           H  
HETATM   72  H12 UNL     1       1.734   0.094  -3.310  1.00  0.00           H  
HETATM   73  H13 UNL     1       1.004   1.143   1.169  1.00  0.00           H  
HETATM   74  H14 UNL     1       2.163  -0.897   1.157  1.00  0.00           H  
HETATM   75  H15 UNL     1       0.567  -1.831   1.032  1.00  0.00           H  
HETATM   76  H16 UNL     1       0.283  -1.583   3.293  1.00  0.00           H  
HETATM   77  H17 UNL     1       1.821  -0.553   3.481  1.00  0.00           H  
HETATM   78  H18 UNL     1       0.629   1.363   2.855  1.00  0.00           H  
HETATM   79  H19 UNL     1      -0.547   0.496   3.945  1.00  0.00           H  
HETATM   80  H20 UNL     1      -3.708   1.323   2.058  1.00  0.00           H  
HETATM   81  H21 UNL     1      -4.479   0.186   4.220  1.00  0.00           H  
HETATM   82  H22 UNL     1      -1.921  -1.442   4.138  1.00  0.00           H  
HETATM   83  H23 UNL     1      -2.601  -0.637   5.627  1.00  0.00           H  
HETATM   84  H24 UNL     1      -3.558  -1.784   4.708  1.00  0.00           H  
HETATM   85  H25 UNL     1      -2.254   1.295   5.361  1.00  0.00           H  
HETATM   86  H26 UNL     1      -2.261   2.158   3.830  1.00  0.00           H  
HETATM   87  H27 UNL     1      -3.774   2.158   4.869  1.00  0.00           H  
HETATM   88  H28 UNL     1      -4.516  -2.541   1.191  1.00  0.00           H  
HETATM   89  H29 UNL     1      -3.239  -2.283   2.386  1.00  0.00           H  
HETATM   90  H30 UNL     1      -4.932  -2.409   2.946  1.00  0.00           H  
HETATM   91  H31 UNL     1      -5.550   1.475   0.036  1.00  0.00           H  
HETATM   92  H32 UNL     1      -8.158  -0.006   0.512  1.00  0.00           H  
HETATM   93  H33 UNL     1      -9.229   1.359  -2.570  1.00  0.00           H  
HETATM   94  H34 UNL     1      -7.697   0.633  -4.155  1.00  0.00           H  
HETATM   95  H35 UNL     1      -7.799  -2.302  -3.181  1.00  0.00           H  
HETATM   96  H36 UNL     1      -6.866  -1.572  -4.500  1.00  0.00           H  
HETATM   97  H37 UNL     1      -6.453  -1.178  -2.816  1.00  0.00           H  
HETATM   98  H38 UNL     1      -9.292  -0.088  -5.490  1.00  0.00           H  
HETATM   99  H39 UNL     1      -9.456  -1.640  -4.670  1.00  0.00           H  
HETATM  100  H40 UNL     1     -10.385  -0.143  -4.092  1.00  0.00           H  
HETATM  101  H41 UNL     1     -10.502  -0.441   0.310  1.00  0.00           H  
HETATM  102  H42 UNL     1      -9.995   1.202  -0.344  1.00  0.00           H  
HETATM  103  H43 UNL     1     -11.434   0.332  -0.965  1.00  0.00           H  
HETATM  104  H44 UNL     1      -9.705  -1.943  -0.104  1.00  0.00           H  
HETATM  105  H45 UNL     1      -9.600  -2.581  -1.767  1.00  0.00           H  
HETATM  106  H46 UNL     1      -8.170  -1.788  -0.973  1.00  0.00           H  
HETATM  107  H47 UNL     1      -7.310   2.775   1.020  1.00  0.00           H  
HETATM  108  H48 UNL     1      -5.644   2.065   3.476  1.00  0.00           H  
HETATM  109  H49 UNL     1      -6.605   3.542   3.005  1.00  0.00           H  
HETATM  110  H50 UNL     1      -5.176   3.167   2.042  1.00  0.00           H  
HETATM  111  H51 UNL     1      -7.970   0.264   2.504  1.00  0.00           H  
HETATM  112  H52 UNL     1      -8.103   1.800   3.382  1.00  0.00           H  
HETATM  113  H53 UNL     1      -9.015   1.609   1.859  1.00  0.00           H  
HETATM  114  H54 UNL     1       5.775   0.444  -2.807  1.00  0.00           H  
HETATM  115  H55 UNL     1       4.300  -0.452  -4.662  1.00  0.00           H  
HETATM  116  H56 UNL     1       5.056  -2.034  -4.471  1.00  0.00           H  
HETATM  117  H57 UNL     1       3.745  -1.641  -3.370  1.00  0.00           H  
HETATM  118  H58 UNL     1       6.693  -2.347  -3.545  1.00  0.00           H  
HETATM  119  H59 UNL     1       7.589  -0.835  -3.803  1.00  0.00           H  
HETATM  120  H60 UNL     1       7.381  -1.553  -2.126  1.00  0.00           H  
HETATM  121  H61 UNL     1       7.505   0.470   1.859  1.00  0.00           H  
HETATM  122  H62 UNL     1       8.242   1.704  -0.116  1.00  0.00           H  
HETATM  123  H63 UNL     1       9.478   1.508   1.187  1.00  0.00           H  
HETATM  124  H64 UNL     1       8.593   0.620  -2.165  1.00  0.00           H  
HETATM  125  H65 UNL     1      10.285  -0.296  -3.779  1.00  0.00           H  
HETATM  126  H66 UNL     1      12.501  -0.913  -3.066  1.00  0.00           H  
HETATM  127  H67 UNL     1      13.127  -0.664  -0.640  1.00  0.00           H  
HETATM  128  H68 UNL     1      11.482   0.210   0.930  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3
CONECT    3    4    4   53
CONECT    4    5   64
CONECT    5    6    6    7
CONECT    7    8   53
CONECT    8    9    9   10
CONECT   10   11   50   65
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   18   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18   71   72
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   25   73
CONECT   22   23   74   75
CONECT   23   24   76   77
CONECT   24   25   78   79
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   32   80
CONECT   29   30   31   81
CONECT   30   82   83   84
CONECT   31   85   86   87
CONECT   32   33   34
CONECT   33   88   89   90
CONECT   34   35   35   36
CONECT   36   37   47   91
CONECT   37   38   92
CONECT   38   39   39   40
CONECT   40   41   44   93
CONECT   41   42   43   94
CONECT   42   95   96   97
CONECT   43   98   99  100
CONECT   44   45   46
CONECT   45  101  102  103
CONECT   46  104  105  106
CONECT   47   48   49  107
CONECT   48  108  109  110
CONECT   49  111  112  113
CONECT   50   51   52  114
CONECT   51  115  116  117
CONECT   52  118  119  120
CONECT   53   54  121
CONECT   54   55  122  123
CONECT   55   56   56   60
CONECT   56   57  124
CONECT   57   58   58  125
CONECT   58   59  126
CONECT   59   60   60  127
CONECT   60  128
END

HMDB0251577
     RDKit          3D
Dolastatin 15
128131  0  0  0  0  0  0  0  0999 V2000
    9.5331   -0.2332    3.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8621   -0.7861    2.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8340   -1.1037    1.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626   -2.2931    1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3019   -2.1756    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -3.1327    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -0.7951    0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -0.1727   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.9932   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -1.1262   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -0.2309   -1.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    0.8647   -1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    1.4403   -2.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    1.4984   -1.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    2.8027   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725    2.2727   -3.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618    0.8207   -2.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    0.7889   -1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    0.1929   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7898   -0.3809   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    0.2776    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -0.9376    1.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -0.7377    2.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.4833    3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.2501    1.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.1172    1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -0.2371    0.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    0.2750    2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    0.2327    3.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088   -0.9780    4.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9364    1.5477    4.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.5732    1.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -2.0354    2.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6226   -0.2443    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3593   -1.3618    1.0557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    0.9492    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5716    0.7351   -1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6181    1.3635   -1.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2406   -0.1692   -3.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4257   -0.5225   -4.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3819    0.2114   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2571   -1.7334   -1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0828    1.3597    2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -0.5598   -2.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6313   -1.1856   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8875   -1.3331   -3.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1072   -0.1109    1.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    0.9473    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152    0.4443   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5817    0.3036   -1.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5422   -0.1858   -2.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168   -0.5386   -2.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2854   -0.2961   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007   -0.9129   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4823    0.2095    0.9296 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
N-{1-[(1-{2-[2-({[1-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl]oxy}carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl)(methyl)carbamoyl]-2-methylpropyl}-2-(dimethylamino)-3-methylbutanimidate	Generator

Chemical Formula

C₄₅H₆₈N₆O₉

Average Molecular Weight

837.072

Monoisotopic Molecular Weight

836.504777794

IUPAC Name

1-(2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl 1-[1-(2-{2-[2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido}-3-methylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

Traditional Name

1-(2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl)-3-methyl-1-oxobutan-2-yl 1-[1-(2-{2-[2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido}-3-methylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)N(C1CC1=CC=CC=C1)C(=O)C(OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)

InChI Key

LQKSHSFQQRCAFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Benzenoid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxylic acid imide
Dicarboximide
Vinylogous ester
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary amine
Carboxamide group
Carboxylic acid ester
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.57	ALOGPS
logP	3.8	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.83	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	166.18 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	227.16 m³·mol⁻¹	ChemAxon
Polarizability	90.68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	274.86	30932474
DeepCCS	[M-H]-	272.965	30932474
DeepCCS	[M-2H]-	306.672	30932474
DeepCCS	[M+Na]+	280.598	30932474
AllCCS	[M+H]+	292.5	32859911
AllCCS	[M+H-H2O]+	292.6	32859911
AllCCS	[M+NH4]+	292.2	32859911
AllCCS	[M+Na]+	292.2	32859911
AllCCS	[M-H]-	241.9	32859911
AllCCS	[M+Na-2H]-	247.4	32859911
AllCCS	[M+HCOO]-	253.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dolastatin 15	COC1=CC(=O)N(C1CC1=CC=CC=C1)C(=O)C(OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C)C(C)C	5952.5	Standard polar	33892256
Dolastatin 15	COC1=CC(=O)N(C1CC1=CC=CC=C1)C(=O)C(OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C)C(C)C	4988.0	Standard non polar	33892256
Dolastatin 15	COC1=CC(=O)N(C1CC1=CC=CC=C1)C(=O)C(OC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C)C(C)C	5404.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolastatin 15 10V, Positive-QTOF	splash10-000i-1021746090-a8a7189d199732235ada	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolastatin 15 20V, Positive-QTOF	splash10-0udi-3890202110-f113a4e706f994d9bf79	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolastatin 15 40V, Positive-QTOF	splash10-0zfr-9630100000-a68b028ce3ec197ef6fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolastatin 15 10V, Negative-QTOF	splash10-0f79-3210582090-5774db7c3c2967ff4927	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolastatin 15 20V, Negative-QTOF	splash10-0007-9631634450-6b4b134e50db1baac540	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolastatin 15 40V, Negative-QTOF	splash10-00le-5734921080-76254f0a1030739deb83	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

357989

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dolastatin 15 (HMDB0251577)

MOL for HMDB0251577 (Dolastatin 15)

3D MOL for HMDB0251577 (Dolastatin 15)

3D SDF for HMDB0251577 (Dolastatin 15)

3D-SDF for HMDB0251577 (Dolastatin 15)

PDB for HMDB0251577 (Dolastatin 15)

3D PDB for HMDB0251577 (Dolastatin 15)

SMILES for HMDB0251577 (Dolastatin 15)

INCHI for HMDB0251577 (Dolastatin 15)

Structure for HMDB0251577 (Dolastatin 15)

3D Structure for HMDB0251577 (Dolastatin 15)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra