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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:03 UTC

HMDB ID

HMDB0015609

Secondary Accession Numbers

HMDB15609

Metabolite Identification

Common Name

Trabectedin

Description

Trabectedin, also referred as ET-743 during its development, is a marine derived antitumoral agent discovered in the Carribean tunicate _Ecteinascidia turbinata_ and now produced synthetically. Trabectedin has a unique mechanism of action. It binds to the minor groove of DNA interfering with cell division and genetic transcription processes and DNA repair machinery. It is approved for use in Europe, Russia and South Korea for the treatment of advanced soft tissue sarcoma refractory to or unsuitable to receive anthracycline or ifosfamide chemotherapy.

Structure

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


  Mrv0541 08301318242D          

 55 63  0  0  1  0            999 V2000
   12.6124   -3.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563   -2.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919   -3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550   -0.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2128   -2.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9273   -2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273   -1.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6418   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6418   -2.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3562   -2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3562   -1.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    1.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9273    1.7994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3307   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8003   -0.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253   -0.1526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6253    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6295    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9890   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326    1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6418   -3.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273   -0.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8801    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0235    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946    1.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1657    1.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3091    2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8801   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
  6 16  1  0  0  0  0
  5  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 29 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 36  1  1  0  0  0
 36 37  1  0  0  0  0
 15 38  1  1  0  0  0
 39 38  1  0  0  0  0
 30 39  1  6  0  0  0
 30 40  1  1  0  0  0
 37 40  1  0  0  0  0
 22 41  1  0  0  0  0
 40 42  2  0  0  0  0
 20 43  1  6  0  0  0
 18 44  1  6  0  0  0
 55 45  1  0  0  0  0
 47 54  2  0  0  0  0
 54 45  1  0  0  0  0
 45 48  2  0  0  0  0
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 47 52  1  0  0  0  0
 51 53  1  0  0  0  0
 19 54  1  1  0  0  0
 21 55  1  1  0  0  0
M  END

HMDB0015609
     RDKit          3D
Trabectedin
 97105  0  0  0  0  0  0  0  0999 V2000
    5.5386    1.6331   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    1.3231   -1.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    1.1306   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    1.2324   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.0454    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.7466    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    0.6376    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    0.8291    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181    0.7262    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    0.5359    3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.2944    3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    1.8727    2.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    1.1447    1.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2209   -0.1521    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.2339    0.8263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.1708    0.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848   -2.1481   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -3.3055    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -3.5597    1.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -4.2340    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -4.4474    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -4.6638    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -4.2172   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -5.4698    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.9578   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.7933   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -1.8668   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -0.6216   -2.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1360    0.4165   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.3791   -1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    1.9358   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    3.1978    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -0.0654   -2.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.0612   -3.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3516   -1.2306   -3.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.9260   -3.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7101    2.2317   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    2.3557   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    3.5943   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7669    5.1280    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    2.6799    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    2.8563    3.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.7457    3.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    1.4303    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    0.3649    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.2685   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.0390   -0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1089   -0.7522   -1.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 53 54  1  0
  8  3  1  0
 31 13  1  0
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 46 90  1  0
 48 91  1  1
 49 92  1  6
 51 93  1  0
 51 94  1  0
 51 95  1  0
 53 96  1  0
 53 97  1  0
M  END


  Mrv0541 08301318242D          

 55 63  0  0  1  0            999 V2000
   12.6124   -3.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839   -0.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563   -2.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694    1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7839   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0694   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919   -3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2128   -0.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2128   -2.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.9273   -1.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.3562   -2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3562   -1.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7839    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4984    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4984    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2128    1.3869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9273    1.7994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9273    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    3.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3550    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6405    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3307   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8003   -0.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9890   -0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8326    1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5946   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3091   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8801   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5946   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
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 15 18  1  0  0  0  0
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 29 28  1  0  0  0  0
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 34 35  1  0  0  0  0
 16 36  1  1  0  0  0
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 39 38  1  0  0  0  0
 30 39  1  6  0  0  0
 30 40  1  1  0  0  0
 37 40  1  0  0  0  0
 22 41  1  0  0  0  0
 40 42  2  0  0  0  0
 20 43  1  6  0  0  0
 18 44  1  6  0  0  0
 55 45  1  0  0  0  0
 47 54  2  0  0  0  0
 54 45  1  0  0  0  0
 45 48  2  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 46 49  2  0  0  0  0
 49 50  1  0  0  0  0
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 47 52  1  0  0  0  0
 51 53  1  0  0  0  0
 19 54  1  1  0  0  0
 21 55  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0015609

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1

> <INCHI_KEY>
PKVRCIRHQMSYJX-AIFWHQITSA-N

> <FORMULA>
C39H43N3O11S

> <MOLECULAR_WEIGHT>
761.837

> <EXACT_MASS>
761.261829923

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
77.71850787416871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
3.9873105634094035

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.061327741109995

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.271279942189075

> <JCHEM_PKA_STRONGEST_BASIC>
7.661596208839099

> <JCHEM_POLAR_SURFACE_AREA>
168.72

> <JCHEM_REFRACTIVITY>
196.921

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
yondelis

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015609
     RDKit          3D
Trabectedin
 97105  0  0  0  0  0  0  0  0999 V2000
    5.5386    1.6331   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    1.3231   -1.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    1.1306   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    1.2324   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.0454    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.7466    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    0.6376    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    0.8291    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181    0.7262    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    0.5359    3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.2944    3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    1.8727    2.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    1.1447    1.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2209   -0.1521    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.2339    0.8263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.1708    0.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848   -2.1481   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -3.3055    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -3.5597    1.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -4.2340    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -4.4474    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -4.6638    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -4.2172   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -5.4698    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.9578   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.7933   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -1.8668   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -0.6216   -2.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2633   -0.0654   -2.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.0612   -3.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3516   -1.2306   -3.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.9260   -3.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7607    3.5943   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7669    5.1280    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    2.6799    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    2.8563    3.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.7457    3.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    1.4303    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    0.3649    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.2685   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.0390   -0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1089   -0.7522   -1.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0445    0.1793   -2.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635    0.7314   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -2.7922   -3.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -4.0894   -3.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -4.6885   -1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048    1.7543   -3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.7917   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    2.5585   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    1.4696   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.4032    3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0924    0.5052    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.5745    3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    0.7650    4.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    2.1537    4.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    0.7061    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    2.0850    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -0.9325    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.6060    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.5804    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -5.1734    3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -4.8929    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -3.5183    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -5.2794    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -6.0834    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -6.0498    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3852    0.9422   -3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.4944   -4.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.3900   -3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    1.0412   -4.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    2.3874   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    3.0532   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    4.4747   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    5.7909    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    5.4821    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    5.0991    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    3.4554    4.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    2.7993    3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    1.7253    4.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.3792    2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -0.7395   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.7311   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    0.6299   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.1355   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430    1.7857   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -4.6033   -4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -4.0434   -3.5544 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
  6 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  1  0
 42 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 26 52  1  0
 52 53  1  0
 53 54  1  0
  8  3  1  0
 31 13  1  0
 49 33  1  0
 13  5  1  0
 49 16  1  0
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 54 25  1  0
 47 38  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  7 59  1  0
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 10 61  1  0
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 11 64  1  0
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 14 66  1  0
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 16 68  1  1
 21 69  1  0
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 24 72  1  0
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 24 74  1  0
 28 75  1  6
 29 76  1  0
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 34 78  1  6
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 36 80  1  6
 37 81  1  0
 37 82  1  0
 39 83  1  0
 41 84  1  0
 41 85  1  0
 41 86  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
 46 90  1  0
 48 91  1  1
 49 92  1  6
 51 93  1  0
 51 94  1  0
 51 95  1  0
 53 96  1  0
 53 97  1  0
M  END

HEADER    PROTEIN                                 30-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-13         0                                  
HETATM    1  O   UNK     0      23.543  -6.205   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      23.863  -0.079   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      21.385  -4.959   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      22.530   2.231   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      25.197  -2.389   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.197  -3.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.863  -4.699   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.863  -1.619   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.530  -3.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.530  -2.389   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.012  -6.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.196  -1.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.530   0.691   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.196  -0.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.531  -1.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.531  -4.699   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      27.864  -3.929   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      27.864  -2.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.198  -1.618   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.198  -4.699   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.532  -3.929   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      30.532  -2.388   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      23.863   5.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.530   4.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.530   3.359   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.863   2.589   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.197   3.359   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.197   4.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.531   5.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.531   2.589   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      27.864   3.359   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      27.864   4.899   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.196   5.669   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      21.196   2.589   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.862   3.359   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.751  -3.104   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.761  -0.725   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      27.301  -0.285   0.000  0.00  0.00           S+0
HETATM   39  C   UNK     0      27.301   1.255   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.442   1.500   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.713  -1.720   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      23.954   1.899   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      29.198  -6.239   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      27.864  -0.848   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      32.843  -1.001   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.843   2.079   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.510   1.309   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      34.177  -0.231   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.177   1.309   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.511   2.079   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      32.843   3.619   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      30.176   2.079   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      34.177   4.389   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.510  -0.231   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      32.843  -2.541   0.000  0.00  0.00           C+0
CONECT    1    7   11                                                       
CONECT    2    8   13                                                       
CONECT    3    9   11                                                       
CONECT    4   13                                                            
CONECT    5    8    6   15                                                  
CONECT    6    7   16    5                                                  
CONECT    7    1    6    9                                                  
CONECT    8    2    5   10                                                  
CONECT    9    3    7   10                                                  
CONECT   10    8    9   12                                                  
CONECT   11    1    3                                                       
CONECT   12   10                                                            
CONECT   13    2    4   14                                                  
CONECT   14   13                                                            
CONECT   15    5   18   38                                                  
CONECT   16    6   17   36                                                  
CONECT   17   16   18   20                                                  
CONECT   18   15   19   17   44                                             
CONECT   19   18   22   54                                                  
CONECT   20   17   21   43                                                  
CONECT   21   20   22   55                                                  
CONECT   22   21   19   41                                                  
CONECT   23   24   28                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   23   29   27                                                  
CONECT   29   28   32                                                       
CONECT   30   27   31   39   40                                             
CONECT   31   30   32                                                       
CONECT   32   31   29                                                       
CONECT   33   24                                                            
CONECT   34   25   35                                                       
CONECT   35   34                                                            
CONECT   36   16   37                                                       
CONECT   37   36   40                                                       
CONECT   38   15   39                                                       
CONECT   39   38   30                                                       
CONECT   40   30   37   42                                                  
CONECT   41   22                                                            
CONECT   42   40                                                            
CONECT   43   20                                                            
CONECT   44   18                                                            
CONECT   45   55   54   48                                                  
CONECT   46   47   49   51                                                  
CONECT   47   54   46   52                                                  
CONECT   48   45   49                                                       
CONECT   49   48   46   50                                                  
CONECT   50   49                                                            
CONECT   51   46   53                                                       
CONECT   52   47                                                            
CONECT   53   51                                                            
CONECT   54   47   45   19                                                  
CONECT   55   45   21                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  126    0
END

COMPND    HMDB0015609
HETATM    1  C1  UNL     1       5.539   1.633  -2.555  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.265   1.323  -1.365  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.533   1.131  -0.192  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.156   1.232  -0.169  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.418   1.045   0.981  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.118   0.747   2.130  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.502   0.638   2.138  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.216   0.829   0.976  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.618   0.726   0.948  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.386   0.536   3.381  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.104   1.294   3.477  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.618   1.873   2.275  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.959   1.145   1.063  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.221  -0.152   1.111  1.00  0.00           C  
HETATM   15  S1  UNL     1      -0.551   0.234   0.826  1.00  0.00           S  
HETATM   16  C12 UNL     1      -1.393  -1.171   0.063  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.385  -2.148  -0.388  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.124  -3.305   0.297  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.829  -3.560   1.456  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.022  -4.234   1.525  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.692  -4.447   2.848  1.00  0.00           C  
HETATM   22  O4  UNL     1      -2.531  -4.664   0.457  1.00  0.00           O  
HETATM   23  C17 UNL     1       0.823  -4.217  -0.145  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.112  -5.470   0.588  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.523  -3.958  -1.303  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.256  -2.793  -1.986  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.301  -1.867  -1.546  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.031  -0.622  -2.286  1.00  0.00           C  
HETATM   29  C23 UNL     1       1.136   0.416  -2.037  1.00  0.00           C  
HETATM   30  O5  UNL     1       0.718   1.379  -1.123  1.00  0.00           O  
HETATM   31  C24 UNL     1       1.391   1.936  -0.078  1.00  0.00           C  
HETATM   32  O6  UNL     1       1.598   3.198   0.016  1.00  0.00           O  
HETATM   33  N2  UNL     1      -1.263  -0.065  -2.143  1.00  0.00           N  
HETATM   34  C25 UNL     1      -1.979   0.061  -3.400  1.00  0.00           C  
HETATM   35  O7  UNL     1      -2.352  -1.231  -3.780  1.00  0.00           O  
HETATM   36  C26 UNL     1      -3.194   0.926  -3.110  1.00  0.00           C  
HETATM   37  C27 UNL     1      -2.710   2.232  -2.566  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.909   2.356  -1.095  1.00  0.00           C  
HETATM   39  C29 UNL     1      -2.761   3.594  -0.487  1.00  0.00           C  
HETATM   40  C30 UNL     1      -2.934   3.777   0.885  1.00  0.00           C  
HETATM   41  C31 UNL     1      -2.767   5.128   1.513  1.00  0.00           C  
HETATM   42  C32 UNL     1      -3.263   2.680   1.649  1.00  0.00           C  
HETATM   43  O8  UNL     1      -3.437   2.856   3.011  1.00  0.00           O  
HETATM   44  C33 UNL     1      -2.440   2.746   3.976  1.00  0.00           C  
HETATM   45  C34 UNL     1      -3.414   1.430   1.040  1.00  0.00           C  
HETATM   46  O9  UNL     1      -3.742   0.365   1.831  1.00  0.00           O  
HETATM   47  C35 UNL     1      -3.239   1.269  -0.315  1.00  0.00           C  
HETATM   48  C36 UNL     1      -3.397  -0.039  -0.952  1.00  0.00           C  
HETATM   49  C37 UNL     1      -2.109  -0.752  -1.222  1.00  0.00           C  
HETATM   50  N3  UNL     1      -4.044   0.179  -2.234  1.00  0.00           N  
HETATM   51  C38 UNL     1      -5.364   0.731  -2.114  1.00  0.00           C  
HETATM   52  O10 UNL     1       2.091  -2.792  -3.091  1.00  0.00           O  
HETATM   53  C39 UNL     1       2.669  -4.089  -3.260  1.00  0.00           C  
HETATM   54  O11 UNL     1       2.522  -4.688  -1.975  1.00  0.00           O  
HETATM   55  H1  UNL     1       6.205   1.754  -3.409  1.00  0.00           H  
HETATM   56  H2  UNL     1       4.828   0.792  -2.755  1.00  0.00           H  
HETATM   57  H3  UNL     1       4.970   2.559  -2.322  1.00  0.00           H  
HETATM   58  H4  UNL     1       3.663   1.470  -1.098  1.00  0.00           H  
HETATM   59  H5  UNL     1       6.058   0.403   3.037  1.00  0.00           H  
HETATM   60  H6  UNL     1       8.092   0.505   1.813  1.00  0.00           H  
HETATM   61  H7  UNL     1       3.214  -0.575   3.482  1.00  0.00           H  
HETATM   62  H8  UNL     1       4.072   0.765   4.252  1.00  0.00           H  
HETATM   63  H9  UNL     1       2.300   2.154   4.188  1.00  0.00           H  
HETATM   64  H10 UNL     1       1.307   0.706   4.025  1.00  0.00           H  
HETATM   65  H11 UNL     1       0.615   2.085   2.360  1.00  0.00           H  
HETATM   66  H12 UNL     1       1.584  -0.933   0.445  1.00  0.00           H  
HETATM   67  H13 UNL     1       1.230  -0.606   2.146  1.00  0.00           H  
HETATM   68  H14 UNL     1      -2.134  -1.580   0.746  1.00  0.00           H  
HETATM   69  H15 UNL     1      -2.092  -5.173   3.464  1.00  0.00           H  
HETATM   70  H16 UNL     1      -3.696  -4.893   2.697  1.00  0.00           H  
HETATM   71  H17 UNL     1      -2.747  -3.518   3.441  1.00  0.00           H  
HETATM   72  H18 UNL     1       1.327  -5.279   1.665  1.00  0.00           H  
HETATM   73  H19 UNL     1       0.174  -6.083   0.551  1.00  0.00           H  
HETATM   74  H20 UNL     1       1.895  -6.050   0.088  1.00  0.00           H  
HETATM   75  H21 UNL     1       0.156  -0.900  -3.377  1.00  0.00           H  
HETATM   76  H22 UNL     1       2.030  -0.150  -1.773  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.385   0.942  -3.006  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.350   0.494  -4.201  1.00  0.00           H  
HETATM   79  H25 UNL     1      -3.303  -1.390  -3.574  1.00  0.00           H  
HETATM   80  H26 UNL     1      -3.719   1.041  -4.093  1.00  0.00           H  
HETATM   81  H27 UNL     1      -1.621   2.387  -2.743  1.00  0.00           H  
HETATM   82  H28 UNL     1      -3.247   3.053  -3.099  1.00  0.00           H  
HETATM   83  H29 UNL     1      -2.502   4.475  -1.058  1.00  0.00           H  
HETATM   84  H30 UNL     1      -2.292   5.791   0.764  1.00  0.00           H  
HETATM   85  H31 UNL     1      -3.790   5.482   1.740  1.00  0.00           H  
HETATM   86  H32 UNL     1      -2.106   5.099   2.385  1.00  0.00           H  
HETATM   87  H33 UNL     1      -2.658   3.455   4.812  1.00  0.00           H  
HETATM   88  H34 UNL     1      -1.415   2.799   3.614  1.00  0.00           H  
HETATM   89  H35 UNL     1      -2.553   1.725   4.446  1.00  0.00           H  
HETATM   90  H36 UNL     1      -3.889   0.379   2.815  1.00  0.00           H  
HETATM   91  H37 UNL     1      -4.059  -0.739  -0.389  1.00  0.00           H  
HETATM   92  H38 UNL     1      -2.391  -1.731  -1.713  1.00  0.00           H  
HETATM   93  H39 UNL     1      -5.777   0.630  -1.109  1.00  0.00           H  
HETATM   94  H40 UNL     1      -6.033   0.136  -2.797  1.00  0.00           H  
HETATM   95  H41 UNL     1      -5.443   1.786  -2.447  1.00  0.00           H  
HETATM   96  H42 UNL     1       2.019  -4.603  -4.006  1.00  0.00           H  
HETATM   97  H43 UNL     1       3.717  -4.043  -3.554  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   58
CONECT    5    6    6   13
CONECT    6    7   10
CONECT    7    8    8   59
CONECT    8    9
CONECT    9   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65
CONECT   13   14   31
CONECT   14   15   66   67
CONECT   15   16
CONECT   16   17   49   68
CONECT   17   18   27   27
CONECT   18   19   23   23
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   69   70   71
CONECT   23   24   25
CONECT   24   72   73   74
CONECT   25   26   26   54
CONECT   26   27   52
CONECT   27   28
CONECT   28   29   33   75
CONECT   29   30   76   77
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   49
CONECT   34   35   36   78
CONECT   35   79
CONECT   36   37   50   80
CONECT   37   38   81   82
CONECT   38   39   39   47
CONECT   39   40   83
CONECT   40   41   42   42
CONECT   41   84   85   86
CONECT   42   43   45
CONECT   43   44
CONECT   44   87   88   89
CONECT   45   46   47   47
CONECT   46   90
CONECT   47   48
CONECT   48   49   50   91
CONECT   49   92
CONECT   50   51
CONECT   51   93   94   95
CONECT   52   53
CONECT   53   54   96   97
END

HMDB0015609
     RDKit          3D
Trabectedin
 97105  0  0  0  0  0  0  0  0999 V2000
    5.5386    1.6331   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    1.3231   -1.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    1.1306   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    1.2324   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.0454    0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.7466    2.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    0.6376    2.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    0.8291    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181    0.7262    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    0.5359    3.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040    1.2944    3.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    1.8727    2.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    1.1447    1.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2209   -0.1521    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.2339    0.8263 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -1.1708    0.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848   -2.1481   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238   -3.3055    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -3.5597    1.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -4.2340    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -4.4474    2.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314   -4.6638    0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231   -4.2172   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124   -5.4698    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.9578   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.7933   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009   -1.8668   -1.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306   -0.6216   -2.2865 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1360    0.4165   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.3791   -1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    1.9358   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    3.1978    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -0.0654   -2.1430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.0612   -3.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3516   -1.2306   -3.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.9260   -3.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7101    2.2317   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    2.3557   -1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    3.5943   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339    3.7767    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    5.1280    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    2.6799    1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    2.8563    3.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.7457    3.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    1.4303    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7417    0.3649    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    1.2685   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -0.0390   -0.9516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1089   -0.7522   -1.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0445    0.1793   -2.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3635    0.7314   -2.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -2.7922   -3.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -4.0894   -3.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -4.6885   -1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2048    1.7543   -3.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.7917   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    2.5585   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    1.4696   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.4032    3.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0924    0.5052    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.5745    3.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    0.7650    4.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    2.1537    4.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    0.7061    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    2.0850    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -0.9325    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -0.6060    2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -1.5804    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -5.1734    3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -4.8929    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7469   -3.5183    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -5.2794    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -6.0834    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -6.0498    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -0.8995   -3.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -0.1499   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.9422   -3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503    0.4944   -4.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -1.3900   -3.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    1.0412   -4.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210    2.3874   -2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    3.0532   -3.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    4.4747   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919    5.7909    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896    5.4821    1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    5.0991    2.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    3.4554    4.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146    2.7993    3.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    1.7253    4.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.3792    2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592   -0.7395   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0193   -4.6033   -4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -4.0434   -3.5544 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
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  6  7  1  0
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  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
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  8  3  1  0
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 51 95  1  0
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 53 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ect 743	ChEBI
Ecteinascidin	ChEBI
Ecteinascidin 743	ChEBI
ET-743	ChEBI
ET743	ChEBI
Yondelis	ChEBI
NSC 684766	HMDB

Chemical Formula

C₃₉H₄₃N₃O₁₁S

Average Molecular Weight

761.837

Monoisotopic Molecular Weight

761.261829923

IUPAC Name

(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

Traditional Name

yondelis

CAS Registry Number

114899-77-3

SMILES

[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31

InChI Identifier

InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1

InChI Key

PKVRCIRHQMSYJX-AIFWHQITSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzazocines

Direct Parent

Benzazocines

Alternative Parents

Substituents

Benzazocine
Tetrahydroisoquinoline
Alpha-amino acid or derivatives
Benzodioxole
Anisole
Alkyl aryl ether
N-methylpiperazine
N-alkylpiperazine
Aralkylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Piperazine
1,4-diazinane
Hemiaminal
Lactone
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Amino acid or derivatives
Acetal
Alkanolamine
Carboxylic acid derivative
Oxacycle
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Ether
Dialkylthioether
Thioether
Polyol
Secondary amine
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:84050 )
acetate ester (CHEBI:84050 )
polyphenol (CHEBI:84050 )
organic sulfide (CHEBI:84050 )
bridged compound (CHEBI:84050 )
isoquinoline alkaloid (CHEBI:84050 )
hemiaminal (CHEBI:84050 )
lactone (CHEBI:84050 )
azaspiro compound (CHEBI:84050 )
organic heteropolycyclic compound (CHEBI:84050 )
oxaspiro compound (CHEBI:84050 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015609)
Membrane (HMDB: HMDB0015609)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.33 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	2.04	ALOGPS
logP	3.99	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	7.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	196.92 m³·mol⁻¹	ChemAxon
Polarizability	77.72 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	280.382	30932474
DeepCCS	[M+Na]+	254.158	30932474
AllCCS	[M+H]+	261.7	32859911
AllCCS	[M+H-H2O]+	261.4	32859911
AllCCS	[M+NH4]+	262.0	32859911
AllCCS	[M+Na]+	262.1	32859911
AllCCS	[M-H]-	251.3	32859911
AllCCS	[M+Na-2H]-	254.7	32859911
AllCCS	[M+HCOO]-	258.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trabectedin	[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31	6309.2	Standard polar	33892256
Trabectedin	[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31	5397.7	Standard non polar	33892256
Trabectedin	[H][C@@]12[C@@H]3SC[C@]4(NCCC5=C4C=C(OC)C(O)=C5)C(=O)OC[C@H](N1[C@@H](O)[C@@H]1CC4=CC(C)=C(OC)C(O)=C4[C@H]2N1C)C1=C2OCOC2=C(C)C(OC(C)=O)=C31	5987.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trabectedin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zgr-0090000100-1fbe6c879e491f9c397c	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trabectedin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trabectedin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trabectedin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trabectedin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trabectedin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trabectedin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trabectedin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trabectedin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	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 - Trabectedin 10V, Positive-QTOF	splash10-03di-0000000900-e91cca9b4689a68d194c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 20V, Positive-QTOF	splash10-0udi-0300002900-083c4ab0de6a8cbf080d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 40V, Positive-QTOF	splash10-0udl-2130029700-488b00bc8602ecbb0612	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 10V, Negative-QTOF	splash10-03di-0000000900-5dd80d9620ee90346daa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 20V, Negative-QTOF	splash10-11ou-1000001900-ea86efb65818a8f27be5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 40V, Negative-QTOF	splash10-0kac-6050009800-1902e4760cf83e432109	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 10V, Positive-QTOF	splash10-03di-0000000900-cf19b0cf6f95b02564a0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 20V, Positive-QTOF	splash10-03di-0000000900-3e1fdba9b1bd766aa3dc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 40V, Positive-QTOF	splash10-00vl-0010008900-6487d80738403778f792	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 10V, Negative-QTOF	splash10-03di-0000000900-2edcd395ca8015613eae	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 20V, Negative-QTOF	splash10-03di-0000000900-2874db466c2b035d495b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trabectedin 40V, Negative-QTOF	splash10-01tl-0200016900-85e72ee9c89dddad28e0	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB05109	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB05109	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB05109

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

97236

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trabectedin

METLIN ID

Not Available

PubChem Compound

108150

PDB ID

ECT

ChEBI ID

84050

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

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Authors unspecified: Trabectedin: Ecteinascidin 743, Ecteinascidin-743, ET 743, ET-743, NSC 684766. Drugs R D. 2006;7(5):317-28. [PubMed:16922593 ]
Carter NJ, Keam SJ: Trabectedin : a review of its use in the management of soft tissue sarcoma and ovarian cancer. Drugs. 2007;67(15):2257-76. [PubMed:17927287 ]
Krasner CN, McMeekin DS, Chan S, Braly PS, Renshaw FG, Kaye S, Provencher DM, Campos S, Gore ME: A Phase II study of trabectedin single agent in patients with recurrent ovarian cancer previously treated with platinum-based regimens. Br J Cancer. 2007 Dec 17;97(12):1618-24. Epub 2007 Nov 13. [PubMed:18000504 ]
Tavecchio M, Natoli C, Ubezio P, Erba E, D'Incalci M: Dynamics of cell cycle phase perturbations by trabectedin (ET-743) in nucleotide excision repair (NER)-deficient and NER-proficient cells, unravelled by a novel mathematical simulation approach. Cell Prolif. 2007 Dec;40(6):885-904. [PubMed:18021177 ]
Guirouilh-Barbat J, Antony S, Pommier Y: Zalypsis (PM00104) is a potent inducer of gamma-H2AX foci and reveals the importance of the C ring of trabectedin for transcription-coupled repair inhibition. Mol Cancer Ther. 2009 Jul;8(7):2007-14. doi: 10.1158/1535-7163.MCT-09-0336. Epub 2009 Jul 7. [PubMed:19584237 ]

Enzymes

Enzyme Details

1. Prostaglandin G/H synthase 1

General function:: Involved in peroxidase activity
Specific function:: May play an important role in regulating or promoting cell proliferation in some normal and neoplastically transformed cells.
Gene Name:: PTGS1
Uniprot ID:: P23219
Molecular weight:: 68685.82

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]

Enzyme Details

2. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

5. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

6. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Zhou SF, Zhou ZW, Yang LP, Cai JP: Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675. Epub 2009 Sep 1. [PubMed:19515014 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Trabectedin (HMDB0015609)

MOL for HMDB0015609 (Trabectedin)

3D MOL for HMDB0015609 (Trabectedin)

3D SDF for HMDB0015609 (Trabectedin)

3D-SDF for HMDB0015609 (Trabectedin)

PDB for HMDB0015609 (Trabectedin)

3D PDB for HMDB0015609 (Trabectedin)

SMILES for HMDB0015609 (Trabectedin)

INCHI for HMDB0015609 (Trabectedin)

Structure for HMDB0015609 (Trabectedin)

3D Structure for HMDB0015609 (Trabectedin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References