Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:07:47 UTC

Update Date

2021-09-26 23:02:43 UTC

HMDB ID

HMDB0250970

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Delimotecan

Description

Delimotecan belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring). Based on a literature review a small amount of articles have been published on Delimotecan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Delimotecan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Delimotecan 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

  Mrv1652309112110082D          

 45 49  0  0  0  0            999 V2000
   -4.6012   -7.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -6.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -4.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -4.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -5.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707   -5.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8473   -4.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1828   -3.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6979   -2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334   -2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8774   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626   -2.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -2.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -6.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -6.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -5.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869   -6.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -6.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303   -4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593   -5.7266    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  6 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
 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
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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
M  END

HMDB0250970
     RDKit          3D
Delimotecan
 81 85  0  0  0  0  0  0  0  0999 V2000
   -3.4605   -1.8548   -3.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.4172   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.2009   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.0572   -1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    0.2409   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    0.1616    0.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.0943    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.1552    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -0.3866    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -0.5671   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -0.7906   -0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -0.8737    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.8850   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.1008    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -0.9152    0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -0.7390    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    0.3887    0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389   -1.8699    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4759   -1.3059    0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8157   -0.6641   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9412   -0.6474   -1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1145   -0.0124   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0409   -0.0625    0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3011    0.6038    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    1.2173   -0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3299    0.6197    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9218   -0.1388    2.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.5058   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -0.2766   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614    0.5513   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2998    0.8791    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6478    1.2094    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1169    1.1875   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2351    0.8477   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7299    0.8432   -2.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528    0.5415   -1.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380    0.1786   -2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5141    1.5069   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2654    1.9053    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9403    1.5547    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7936    1.2022    2.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4977    1.6079    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2080    2.9444    2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1944    0.7763    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4241   -0.6986    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -2.4038   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -1.8229   -4.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -2.4461   -4.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -0.1752   -3.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102    0.2862   -4.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.0033    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.4311    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.7552    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    0.0812    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.7707   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.0163   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -0.5609    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -2.1910    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    0.3975    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0225   -2.4238    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -2.5268    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1555   -1.3786    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5302   -0.4521   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    1.0872   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702   -0.5446    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4543    1.7015    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2751    0.2807    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7016   -0.1072    3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    0.2910    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.6575   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190    0.8952    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    0.9707   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086   -0.7808   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5128    2.3672   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9767    0.6754   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2284    3.0828    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625    0.9159    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8893    1.0901    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2832   -1.2200    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4940   -0.8740    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092   -1.0661    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 10 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 29  3  1  0
 36 30  1  0
 37  4  1  0
 29  7  1  0
 42 32  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  8 51  1  0
  9 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 31 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 43 76  1  0
 44 77  1  0
 44 78  1  0
 45 79  1  0
 45 80  1  0
 45 81  1  0
M  END

  Mrv1652309112110082D          

 45 49  0  0  0  0            999 V2000
   -4.6012   -7.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -6.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -4.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8867   -4.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -5.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707   -5.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3858   -4.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5418   -3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0268   -4.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1761   -5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8473   -4.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1828   -3.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6979   -2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0334   -2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8774   -3.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626   -2.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9977   -1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1359   -2.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -6.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3144   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -6.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -5.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6869   -6.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -6.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303   -5.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8303   -4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448   -6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593   -5.7266    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  6 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
 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
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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
M  END
> <DATABASE_ID>
HMDB0250970

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C2C=C(OCCCNC(=O)CNC(=O)CNC(=O)CN)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)C2(O)CC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H36N6O8/c1-3-18-19-10-17(44-9-5-8-33-26(39)13-35-27(40)14-34-25(38)12-32)6-7-23(19)36-28-20(18)15-37-24(28)11-22-21(29(37)41)16-45-30(42)31(22,43)4-2/h6-7,10-11,43H,3-5,8-9,12-16,32H2,1-2H3,(H,33,39)(H,34,38)(H,35,40)

> <INCHI_KEY>
MWOPHYKKEDTKAZ-UHFFFAOYSA-N

> <FORMULA>
C31H36N6O8

> <MOLECULAR_WEIGHT>
620.663

> <EXACT_MASS>
620.259462143

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.10680018432915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-{[({[3-({10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl}oxy)propyl]carbamoyl}methyl)carbamoyl]methyl}acetamide

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-2.032311761999998

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.313146159017062

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.59197313915654

> <JCHEM_PKA_STRONGEST_BASIC>
7.838875424416464

> <JCHEM_POLAR_SURFACE_AREA>
202.28

> <JCHEM_REFRACTIVITY>
161.82360000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-{[({[3-({10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl}oxy)propyl]carbamoyl}methyl)carbamoyl]methyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250970
     RDKit          3D
Delimotecan
 81 85  0  0  0  0  0  0  0  0999 V2000
   -3.4605   -1.8548   -3.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.4172   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.2009   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.0572   -1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    0.2409   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    0.1616    0.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.0943    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.1552    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -0.3866    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -0.5671   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -0.7906   -0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -0.8737    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.8850   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.1008    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -0.9152    0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -0.7390    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    0.3887    0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389   -1.8699    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4759   -1.3059    0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8157   -0.6641   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9412   -0.6474   -1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1145   -0.0124   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0409   -0.0625    0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3011    0.6038    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    1.2173   -0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3299    0.6197    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9218   -0.1388    2.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.5058   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -0.2766   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614    0.5513   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2998    0.8791    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6478    1.2094    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1169    1.1875   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2351    0.8477   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7299    0.8432   -2.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528    0.5415   -1.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380    0.1786   -2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5141    1.5069   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2654    1.9053    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9403    1.5547    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7936    1.2022    2.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4977    1.6079    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2080    2.9444    2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1944    0.7763    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4241   -0.6986    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -2.4038   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -1.8229   -4.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -2.4461   -4.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -0.1752   -3.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102    0.2862   -4.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.0033    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.4311    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.7552    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    0.0812    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.7707   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.0163   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -0.5609    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -2.1910    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    0.3975    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0225   -2.4238    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -2.5268    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1555   -1.3786    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5302   -0.4521   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    1.0872   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702   -0.5446    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4543    1.7015    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2751    0.2807    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7016   -0.1072    3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    0.2910    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.6575   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190    0.8952    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    0.9707   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086   -0.7808   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5128    2.3672   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9767    0.6754   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2284    3.0828    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625    0.9159    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8893    1.0901    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2832   -1.2200    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4940   -0.8740    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092   -1.0661    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 10 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 29  3  1  0
 36 30  1  0
 37  4  1  0
 29  7  1  0
 42 32  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  8 51  1  0
  9 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 31 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 43 76  1  0
 44 77  1  0
 44 78  1  0
 45 79  1  0
 45 80  1  0
 45 81  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.589 -13.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.255 -13.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.255 -11.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.922 -10.690   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.588 -11.460   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.254 -10.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.254  -9.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.588  -8.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.922  -9.150   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -7.255  -8.380   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -8.589  -9.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.589 -10.690   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.054 -11.166   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -10.959  -9.920   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -10.054  -8.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.680  -7.267   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.211  -7.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.117  -8.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.490  -9.759   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.395 -11.005   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -14.648  -8.191   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -15.275  -6.784   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -14.369  -5.538   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.996  -4.131   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -12.838  -5.699   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.624  -4.174   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.196  -3.597   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.454  -5.024   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.920 -11.460   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.587 -10.690   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.747 -11.460   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.081 -10.690   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.414 -11.460   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.748 -10.690   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.748  -9.150   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.082 -11.460   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.415 -10.690   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       8.749 -11.460   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.749 -13.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.083 -10.690   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      11.416 -11.460   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      12.750 -10.690   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.750  -9.150   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.084 -11.460   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      15.417 -10.690   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17   26   28                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29    6   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0250970
HETATM    1  C1  UNL     1      -3.460  -1.855  -3.934  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.048  -0.417  -3.617  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.386  -0.201  -2.209  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.679   0.057  -1.795  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.031   0.241  -0.480  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.085   0.162   0.453  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.797  -0.094   0.081  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.833  -0.155   1.064  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.513  -0.387   0.758  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.097  -0.567  -0.564  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.242  -0.791  -0.887  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.129  -0.874   0.186  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.596  -0.885  -0.192  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.443  -1.101   1.026  1.00  0.00           C  
HETATM   15  N2  UNL     1       5.824  -0.915   0.921  1.00  0.00           N  
HETATM   16  C13 UNL     1       7.128  -0.739   0.822  1.00  0.00           C  
HETATM   17  O2  UNL     1       7.719   0.389   0.618  1.00  0.00           O  
HETATM   18  C14 UNL     1       8.139  -1.870   0.940  1.00  0.00           C  
HETATM   19  N3  UNL     1       9.476  -1.306   0.803  1.00  0.00           N  
HETATM   20  C15 UNL     1       9.816  -0.664  -0.415  1.00  0.00           C  
HETATM   21  O3  UNL     1       8.941  -0.647  -1.353  1.00  0.00           O  
HETATM   22  C16 UNL     1      11.115  -0.012  -0.656  1.00  0.00           C  
HETATM   23  N4  UNL     1      12.041  -0.063   0.427  1.00  0.00           N  
HETATM   24  C17 UNL     1      13.301   0.604   0.276  1.00  0.00           C  
HETATM   25  O4  UNL     1      13.595   1.217  -0.780  1.00  0.00           O  
HETATM   26  C18 UNL     1      14.330   0.620   1.345  1.00  0.00           C  
HETATM   27  N5  UNL     1      13.922  -0.139   2.508  1.00  0.00           N  
HETATM   28  C19 UNL     1      -1.086  -0.506  -1.519  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.417  -0.277  -1.233  1.00  0.00           C  
HETATM   30  C21 UNL     1      -6.461   0.551  -0.361  1.00  0.00           C  
HETATM   31  C22 UNL     1      -7.300   0.879   0.684  1.00  0.00           C  
HETATM   32  C23 UNL     1      -8.648   1.209   0.516  1.00  0.00           C  
HETATM   33  C24 UNL     1      -9.117   1.188  -0.778  1.00  0.00           C  
HETATM   34  C25 UNL     1      -8.235   0.848  -1.817  1.00  0.00           C  
HETATM   35  O5  UNL     1      -8.730   0.843  -2.998  1.00  0.00           O  
HETATM   36  N6  UNL     1      -6.953   0.542  -1.625  1.00  0.00           N  
HETATM   37  C26 UNL     1      -5.938   0.179  -2.570  1.00  0.00           C  
HETATM   38  C27 UNL     1     -10.514   1.507  -1.092  1.00  0.00           C  
HETATM   39  O6  UNL     1     -11.265   1.905   0.025  1.00  0.00           O  
HETATM   40  C28 UNL     1     -10.940   1.555   1.311  1.00  0.00           C  
HETATM   41  O7  UNL     1     -11.794   1.202   2.166  1.00  0.00           O  
HETATM   42  C29 UNL     1      -9.498   1.608   1.660  1.00  0.00           C  
HETATM   43  O8  UNL     1      -9.208   2.944   2.037  1.00  0.00           O  
HETATM   44  C30 UNL     1      -9.194   0.776   2.882  1.00  0.00           C  
HETATM   45  C31 UNL     1      -9.424  -0.699   2.654  1.00  0.00           C  
HETATM   46  H1  UNL     1      -3.768  -2.404  -2.994  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.376  -1.823  -4.551  1.00  0.00           H  
HETATM   48  H3  UNL     1      -2.663  -2.446  -4.402  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.027  -0.175  -3.884  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.710   0.286  -4.205  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.169  -0.003   2.107  1.00  0.00           H  
HETATM   52  H7  UNL     1       0.222  -0.431   1.563  1.00  0.00           H  
HETATM   53  H8  UNL     1       1.852  -1.755   0.789  1.00  0.00           H  
HETATM   54  H9  UNL     1       1.996   0.081   0.777  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.742  -1.771  -0.863  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.854   0.016  -0.733  1.00  0.00           H  
HETATM   57  H12 UNL     1       4.008  -0.561   1.909  1.00  0.00           H  
HETATM   58  H13 UNL     1       4.269  -2.191   1.301  1.00  0.00           H  
HETATM   59  H14 UNL     1       5.578   0.398   0.666  1.00  0.00           H  
HETATM   60  H15 UNL     1       8.023  -2.424   1.868  1.00  0.00           H  
HETATM   61  H16 UNL     1       7.929  -2.527   0.078  1.00  0.00           H  
HETATM   62  H17 UNL     1      10.156  -1.379   1.584  1.00  0.00           H  
HETATM   63  H18 UNL     1      11.530  -0.452  -1.592  1.00  0.00           H  
HETATM   64  H19 UNL     1      10.966   1.087  -0.912  1.00  0.00           H  
HETATM   65  H20 UNL     1      11.870  -0.545   1.315  1.00  0.00           H  
HETATM   66  H21 UNL     1      14.454   1.702   1.657  1.00  0.00           H  
HETATM   67  H22 UNL     1      15.275   0.281   0.896  1.00  0.00           H  
HETATM   68  H23 UNL     1      14.702  -0.107   3.197  1.00  0.00           H  
HETATM   69  H24 UNL     1      13.107   0.291   2.970  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.765  -0.658  -2.531  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.919   0.895   1.692  1.00  0.00           H  
HETATM   72  H27 UNL     1      -5.877   0.971  -3.362  1.00  0.00           H  
HETATM   73  H28 UNL     1      -6.109  -0.781  -3.069  1.00  0.00           H  
HETATM   74  H29 UNL     1     -10.513   2.367  -1.821  1.00  0.00           H  
HETATM   75  H30 UNL     1     -10.977   0.675  -1.661  1.00  0.00           H  
HETATM   76  H31 UNL     1      -8.228   3.083   2.086  1.00  0.00           H  
HETATM   77  H32 UNL     1      -8.163   0.916   3.256  1.00  0.00           H  
HETATM   78  H33 UNL     1      -9.889   1.090   3.721  1.00  0.00           H  
HETATM   79  H34 UNL     1      -9.283  -1.220   3.613  1.00  0.00           H  
HETATM   80  H35 UNL     1     -10.494  -0.874   2.355  1.00  0.00           H  
HETATM   81  H36 UNL     1      -8.709  -1.066   1.891  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4    4   29
CONECT    4    5   37
CONECT    5    6    6   30
CONECT    6    7
CONECT    7    8    8   29
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   28
CONECT   11   12
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59
CONECT   16   17   17   18
CONECT   18   19   60   61
CONECT   19   20   62
CONECT   20   21   21   22
CONECT   22   23   63   64
CONECT   23   24   65
CONECT   24   25   25   26
CONECT   26   27   66   67
CONECT   27   68   69
CONECT   28   29   29   70
CONECT   30   31   31   36
CONECT   31   32   71
CONECT   32   33   33   42
CONECT   33   34   38
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   72   73
CONECT   38   39   74   75
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   44
CONECT   43   76
CONECT   44   45   77   78
CONECT   45   79   80   81
END

HMDB0250970
     RDKit          3D
Delimotecan
 81 85  0  0  0  0  0  0  0  0999 V2000
   -3.4605   -1.8548   -3.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.4172   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863   -0.2009   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786    0.0572   -1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    0.2409   -0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    0.1616    0.4533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -0.0943    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.1552    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -0.3866    0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -0.5671   -0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -0.7906   -0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291   -0.8737    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.8850   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -1.1008    1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8240   -0.9152    0.9209 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -0.7390    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    0.3887    0.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1389   -1.8699    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4759   -1.3059    0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8157   -0.6641   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9412   -0.6474   -1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1145   -0.0124   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0409   -0.0625    0.4265 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3011    0.6038    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    1.2173   -0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3299    0.6197    1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9218   -0.1388    2.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.5058   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4171   -0.2766   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4614    0.5513   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2998    0.8791    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6478    1.2094    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1169    1.1875   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2351    0.8477   -1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7299    0.8432   -2.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528    0.5415   -1.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380    0.1786   -2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5141    1.5069   -1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2654    1.9053    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9403    1.5547    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7936    1.2022    2.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4977    1.6079    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2080    2.9444    2.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1944    0.7763    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4241   -0.6986    2.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -2.4038   -2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -1.8229   -4.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6625   -2.4461   -4.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -0.1752   -3.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102    0.2862   -4.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.0033    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2219   -0.4311    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.7552    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    0.0812    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.7707   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.0163   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -0.5609    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -2.1910    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785    0.3975    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0225   -2.4238    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -2.5268    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1555   -1.3786    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5302   -0.4521   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    1.0872   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702   -0.5446    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4543    1.7015    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2751    0.2807    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7016   -0.1072    3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1071    0.2910    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.6575   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9190    0.8952    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8771    0.9707   -3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1086   -0.7808   -3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5128    2.3672   -1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9767    0.6754   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2284    3.0828    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625    0.9159    3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8893    1.0901    3.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2832   -1.2200    3.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4940   -0.8740    2.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7092   -1.0661    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 10 28  1  0
 28 29  2  0
  5 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 29  3  1  0
 36 30  1  0
 37  4  1  0
 29  7  1  0
 42 32  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  8 51  1  0
  9 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 31 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 43 76  1  0
 44 77  1  0
 44 78  1  0
 45 79  1  0
 45 80  1  0
 45 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆N₆O₈

Average Molecular Weight

620.663

Monoisotopic Molecular Weight

620.259462143

IUPAC Name

2-amino-N-{[({[3-({10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl}oxy)propyl]carbamoyl}methyl)carbamoyl]methyl}acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C2C=C(OCCCNC(=O)CNC(=O)CNC(=O)CN)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)C2(O)CC)C1=O

InChI Identifier

InChI=1S/C31H36N6O8/c1-3-18-19-10-17(44-9-5-8-33-26(39)13-35-27(40)14-34-25(38)12-32)6-7-23(19)36-28-20(18)15-37-24(28)11-22-21(29(37)41)16-45-30(42)31(22,43)4-2/h6-7,10-11,43H,3-5,8-9,12-16,32H2,1-2H3,(H,33,39)(H,34,38)(H,35,40)

InChI Key

MWOPHYKKEDTKAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Camptothecins

Sub Class

Not Available

Direct Parent

Camptothecins

Alternative Parents

Substituents

Camptothecin
Alpha peptide
Pyranopyridine
Quinoline
Phenol ether
Alkyl aryl ether
Pyridinone
Benzenoid
Pyridine
Heteroaromatic compound
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Lactam
Lactone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Primary aliphatic amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Primary amine
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.89	ALOGPS
logP	-2	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	202.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	161.82 m³·mol⁻¹	ChemAxon
Polarizability	66.11 Å³	ChemAxon
Number of Rings	5	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]+	225.387	30932474
DeepCCS	[M-H]-	222.991	30932474
DeepCCS	[M-2H]-	255.889	30932474
DeepCCS	[M+Na]+	231.235	30932474
AllCCS	[M+H]+	234.3	32859911
AllCCS	[M+H-H2O]+	233.5	32859911
AllCCS	[M+NH4]+	234.9	32859911
AllCCS	[M+Na]+	235.1	32859911
AllCCS	[M-H]-	221.2	32859911
AllCCS	[M+Na-2H]-	223.9	32859911
AllCCS	[M+HCOO]-	226.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Delimotecan	CCC1=C2C=C(OCCCNC(=O)CNC(=O)CNC(=O)CN)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)C2(O)CC)C1=O	5962.6	Standard polar	33892256
Delimotecan	CCC1=C2C=C(OCCCNC(=O)CNC(=O)CNC(=O)CN)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)C2(O)CC)C1=O	3996.9	Standard non polar	33892256
Delimotecan	CCC1=C2C=C(OCCCNC(=O)CNC(=O)CNC(=O)CN)C=CC2=NC2=C1CN1C2=CC2=C(COC(=O)C2(O)CC)C1=O	6225.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Delimotecan,2TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)C=C12	5445.3	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)C=C12	5291.1	Standard non polar	33892256
Delimotecan,2TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)C=C12	7798.2	Standard polar	33892256
Delimotecan,2TMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5285.6	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5308.9	Standard non polar	33892256
Delimotecan,2TMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	7960.9	Standard polar	33892256
Delimotecan,2TMS,isomer #11	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5274.0	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #11	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5331.8	Standard non polar	33892256
Delimotecan,2TMS,isomer #11	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	7924.4	Standard polar	33892256
Delimotecan,2TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C)C=C12	5363.6	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C)C=C12	5203.8	Standard non polar	33892256
Delimotecan,2TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C)C=C12	8287.6	Standard polar	33892256
Delimotecan,2TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)C=C12	5355.8	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)C=C12	5239.8	Standard non polar	33892256
Delimotecan,2TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)C=C12	8232.9	Standard polar	33892256
Delimotecan,2TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)C=C12	5324.4	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)C=C12	5223.1	Standard non polar	33892256
Delimotecan,2TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)C=C12	8025.4	Standard polar	33892256
Delimotecan,2TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5397.0	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5351.2	Standard non polar	33892256
Delimotecan,2TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	7753.8	Standard polar	33892256
Delimotecan,2TMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5390.9	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5395.0	Standard non polar	33892256
Delimotecan,2TMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	7665.7	Standard polar	33892256
Delimotecan,2TMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5399.4	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5406.8	Standard non polar	33892256
Delimotecan,2TMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	7681.2	Standard polar	33892256
Delimotecan,2TMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C12	5495.3	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C12	5444.9	Standard non polar	33892256
Delimotecan,2TMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C12	7716.0	Standard polar	33892256
Delimotecan,2TMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5328.8	Semi standard non polar	33892256
Delimotecan,2TMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5296.8	Standard non polar	33892256
Delimotecan,2TMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	8163.5	Standard polar	33892256
Delimotecan,3TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5301.4	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5305.4	Standard non polar	33892256
Delimotecan,3TMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	7377.0	Standard polar	33892256
Delimotecan,3TMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5406.7	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5449.6	Standard non polar	33892256
Delimotecan,3TMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	7353.2	Standard polar	33892256
Delimotecan,3TMS,isomer #11	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5259.6	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #11	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5448.6	Standard non polar	33892256
Delimotecan,3TMS,isomer #11	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	7223.2	Standard polar	33892256
Delimotecan,3TMS,isomer #12	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5400.3	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #12	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5496.3	Standard non polar	33892256
Delimotecan,3TMS,isomer #12	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	7270.7	Standard polar	33892256
Delimotecan,3TMS,isomer #13	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5426.7	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #13	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5470.0	Standard non polar	33892256
Delimotecan,3TMS,isomer #13	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	7290.7	Standard polar	33892256
Delimotecan,3TMS,isomer #14	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5184.1	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #14	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5331.8	Standard non polar	33892256
Delimotecan,3TMS,isomer #14	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	7579.7	Standard polar	33892256
Delimotecan,3TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5298.3	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5345.0	Standard non polar	33892256
Delimotecan,3TMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	7295.0	Standard polar	33892256
Delimotecan,3TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5310.5	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	5355.7	Standard non polar	33892256
Delimotecan,3TMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)C=C12	7310.3	Standard polar	33892256
Delimotecan,3TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C12	5429.0	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C12	5392.2	Standard non polar	33892256
Delimotecan,3TMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C)[Si](C)(C)C)C=C12	7372.4	Standard polar	33892256
Delimotecan,3TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5236.2	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5256.0	Standard non polar	33892256
Delimotecan,3TMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	7845.1	Standard polar	33892256
Delimotecan,3TMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5206.7	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5255.2	Standard non polar	33892256
Delimotecan,3TMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	7651.1	Standard polar	33892256
Delimotecan,3TMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5194.9	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	5278.2	Standard non polar	33892256
Delimotecan,3TMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C)[Si](C)(C)C)C=C12	7620.4	Standard polar	33892256
Delimotecan,3TMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5261.1	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5384.6	Standard non polar	33892256
Delimotecan,3TMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	7290.4	Standard polar	33892256
Delimotecan,3TMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5268.7	Semi standard non polar	33892256
Delimotecan,3TMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	5420.5	Standard non polar	33892256
Delimotecan,3TMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C12	7289.7	Standard polar	33892256
Delimotecan,2TBDMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)C=C12	5820.2	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)C=C12	5648.9	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #1	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)C=C12	7530.6	Standard polar	33892256
Delimotecan,2TBDMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5725.8	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5639.3	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #10	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	7712.0	Standard polar	33892256
Delimotecan,2TBDMS,isomer #11	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5709.6	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #11	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5663.2	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #11	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	7684.6	Standard polar	33892256
Delimotecan,2TBDMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C12	5770.6	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C12	5551.2	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #2	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C12	7944.1	Standard polar	33892256
Delimotecan,2TBDMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C12	5765.7	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C12	5586.5	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #3	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)C=C12	7900.0	Standard polar	33892256
Delimotecan,2TBDMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C12	5737.1	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C12	5562.9	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #4	CCC1=C2CN3C(=CC4=C(COC(=O)C4(CC)O[Si](C)(C)C(C)(C)C)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN)[Si](C)(C)C(C)(C)C)C=C12	7760.1	Standard polar	33892256
Delimotecan,2TBDMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5801.7	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5702.2	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #5	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CNC(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	7511.9	Standard polar	33892256
Delimotecan,2TBDMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5796.3	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5748.5	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #6	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CN(C(=O)CNC(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	7434.0	Standard polar	33892256
Delimotecan,2TBDMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5810.5	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5740.0	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #7	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CN(C(=O)CN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	7458.9	Standard polar	33892256
Delimotecan,2TBDMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5927.0	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5750.9	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #8	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCNC(=O)CNC(=O)CNC(=O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	7509.8	Standard polar	33892256
Delimotecan,2TBDMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5749.8	Semi standard non polar	33892256
Delimotecan,2TBDMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	5638.8	Standard non polar	33892256
Delimotecan,2TBDMS,isomer #9	CCC1=C2CN3C(=CC4=C(COC(=O)C4(O)CC)C3=O)C2=NC2=CC=C(OCCCN(C(=O)CN(C(=O)CNC(=O)CN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C12	7861.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Delimotecan GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	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 - Delimotecan 10V, Positive-QTOF	splash10-00di-0000129000-c193f9eba35ad4071378	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delimotecan 20V, Positive-QTOF	splash10-03di-3100292000-c438e6414b7f0877afdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delimotecan 40V, Positive-QTOF	splash10-05mo-9803100000-488a9bb927f7a0bf22ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delimotecan 10V, Negative-QTOF	splash10-014i-0000019000-8ec76a9f77926ad4b906	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delimotecan 20V, Negative-QTOF	splash10-00dl-9000020000-4eea9929c278dd033d18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Delimotecan 40V, Negative-QTOF	splash10-0006-9001000000-a914b15f0b17b203321b	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

64879968

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963336

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 Delimotecan (HMDB0250970)

MOL for HMDB0250970 (Delimotecan)

3D MOL for HMDB0250970 (Delimotecan)

3D SDF for HMDB0250970 (Delimotecan)

3D-SDF for HMDB0250970 (Delimotecan)

PDB for HMDB0250970 (Delimotecan)

3D PDB for HMDB0250970 (Delimotecan)

SMILES for HMDB0250970 (Delimotecan)

INCHI for HMDB0250970 (Delimotecan)

Structure for HMDB0250970 (Delimotecan)

3D Structure for HMDB0250970 (Delimotecan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra