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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:29:11 UTC

Update Date

2021-09-26 23:00:43 UTC

HMDB ID

HMDB0249693

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carzelesin

Description

Carzelesin belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a significant number of articles have been published on Carzelesin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carzelesin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carzelesin 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

  Mrv1652309112108292D          

 53 60  0  0  0  0            999 V2000
   -7.5404    4.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3689    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    3.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4127    3.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543    1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0258    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    0.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7055   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -1.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7478   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2910   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2910   -2.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -3.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -4.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    1.0504    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 29 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 34 51  1  0  0  0  0
 31 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

HMDB0249693
     RDKit          3D
Carzelesin
 90 97  0  0  0  0  0  0  0  0999 V2000
  -12.9852    1.1316   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7905    0.3715    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7155   -0.5751    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8515   -1.6680    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9633   -2.6155    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4485   -0.4948   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1070   -0.3588   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7563   -0.3471   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7363   -0.4394   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -0.4124   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -0.5532    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -0.4875    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821   -1.0442    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.0766    0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    1.5019    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    2.7244   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    3.1690   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.4002   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.5750   -0.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    1.4671    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    1.1765    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.1982   -0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.2681    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -1.1825    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -1.6977    1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -2.7771    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -1.7042   -0.7149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.2851    1.2947    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.2608    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.9221    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9700    1.8325   -1.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.0683   -2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495    0.1415   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5333   -1.4550    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 82  1  0
 43 83  1  0
 44 84  1  0
 46 85  1  0
 46 86  1  0
 46 87  1  0
 48 88  1  0
 50 89  1  0
 53 90  1  0
M  END

  Mrv1652309112108292D          

 53 60  0  0  0  0            999 V2000
   -7.5404    4.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3689    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    3.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9712    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4127    3.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8543    1.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0258    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136    0.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7421    1.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    0.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026   -0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311   -1.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980   -1.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -2.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -3.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910   -4.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -4.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3535   -4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    1.0504    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 29 40  1  0  0  0  0
 38 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
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 34 51  1  0  0  0  0
 31 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249693

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C1=CC2=C(C=C(O2)C(=O)NC2=CC3=C(NC(=C3)C(=O)N3CC(CCl)C4=C5C(C)=CNC5=C(OC(=O)NC5=CC=CC=C5)C=C34)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)

> <INCHI_KEY>
BBZDXMBRAFTCAA-UHFFFAOYSA-N

> <FORMULA>
C41H37ClN6O5

> <MOLECULAR_WEIGHT>
729.23

> <EXACT_MASS>
728.251396

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
81.44364981025393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(chloromethyl)-6-{5-[6-(diethylamino)-1-benzofuran-2-amido]-1H-indole-2-carbonyl}-1-methyl-3H,6H,7H,8H-pyrrolo[3,2-e]indol-4-yl N-phenylcarbamate

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
7.432103538333332

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.334556182522348

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.436105069932655

> <JCHEM_PKA_STRONGEST_BASIC>
4.285869510643413

> <JCHEM_POLAR_SURFACE_AREA>
135.70000000000002

> <JCHEM_REFRACTIVITY>
208.90329999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(chloromethyl)-6-{5-[6-(diethylamino)-1-benzofuran-2-amido]-1H-indole-2-carbonyl}-1-methyl-3H,7H,8H-pyrrolo[3,2-e]indol-4-yl N-phenylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249693
     RDKit          3D
Carzelesin
 90 97  0  0  0  0  0  0  0  0999 V2000
  -12.9852    1.1316   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7905    0.3715    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7155   -0.5751    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8515   -1.6680    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9633   -2.6155    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4485   -0.4948   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1070   -0.3588   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7563   -0.3471   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7363   -0.4394   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -0.4124   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -0.5532    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -0.4875    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821   -1.0442    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.0766    0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    1.5019    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    2.7244   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    3.1690   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.4002   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.5750   -0.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    1.4671    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    1.1765    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.1982   -0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.2681    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -1.1825    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -1.6977    1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -2.7771    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -1.7042   -0.7149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.5644    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    0.4297    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.2947    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.2608    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.9221    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    2.7432   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    3.3988    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700    1.8325   -1.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.0683   -2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495    0.1415   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6297   -0.7686   -3.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680   -0.8930   -4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6551   -0.1112   -4.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8355    0.7898   -3.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9007    0.2125    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9968   -0.0125    2.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831   -1.0146    3.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -1.4550    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240   -2.4828    3.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -0.6342    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.6355    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    1.2303    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    0.7930    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -0.6320    0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1314   -0.5829    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4320   -0.6321    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1167    1.8924   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4009    1.1800    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6972   -0.0213    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8816   -2.2500    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8851   -1.1748    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5560   -2.2124    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6019   -3.6475    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5729   -2.8060    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8882   -0.2741   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114   -0.2877   -3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705   -0.3856   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    1.5782    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    3.2992   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    4.0859   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    3.3702   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.6283   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -1.3871    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -2.0105    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930   -3.0646    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -3.4807    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    2.0559   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783    2.4232   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    0.2878   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859   -1.4989   -3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6692   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4718   -0.1419   -5.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857    1.4649   -3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9495    0.4834    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.3993    3.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -2.4920    4.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659   -3.4425    3.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146   -2.0963    4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.3202    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.1386    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6731   -0.7524    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 31 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 20 48  2  0
 48 49  1  0
 49 50  2  0
 11 51  1  0
 51 52  1  0
 52 53  2  0
 53  6  1  0
 52  9  1  0
 50 15  1  0
 49 18  1  0
 29 23  1  0
 41 36  1  0
 47 42  2  0
 47 28  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  0
  5 62  1  0
  5 63  1  0
  7 64  1  0
  8 65  1  0
 10 66  1  0
 14 67  1  0
 16 68  1  0
 17 69  1  0
 19 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 30 76  1  0
 35 77  1  0
 37 78  1  0
 38 79  1  0
 39 80  1  0
 40 81  1  0
 41 82  1  0
 43 83  1  0
 44 84  1  0
 46 85  1  0
 46 86  1  0
 46 87  1  0
 48 88  1  0
 50 89  1  0
 53 90  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     -14.075   9.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.755   7.764   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -12.291   7.289   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -11.146   8.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.682   7.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.970   5.782   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.506   5.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.186   3.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.330   2.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.795   3.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.115   4.752   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.704   1.363   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.172   1.524   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.852   3.030   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.142   0.379   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.618  -1.085   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -6.635   0.699   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.605  -0.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.099  -0.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.068  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.544  -2.734   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.050  -3.054   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.081  -1.910   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.298  -3.639   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.052  -2.734   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.528  -1.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.412  -3.210   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.733  -4.716   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       1.557  -2.179   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.396  -0.648   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.803  -0.021   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.833  -1.166   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.373  -1.166   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.404  -0.021   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.811  -0.648   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.650  -2.179   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.143  -2.500   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.373  -3.833   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.833  -3.833   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.063  -2.500   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.143  -5.167   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.373  -6.501   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.833  -6.501   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       6.143  -7.834   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       7.683  -7.834   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.453  -6.501   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.993  -6.501   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.763  -7.834   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.993  -9.168   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.453  -9.168   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.084   1.485   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.123   1.485   0.000  0.00  0.00           C+0
HETATM   53 Cl   UNK     0       4.588   1.961   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   20                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   52                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   51                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33   38                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   32   29                                                  
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   34                                                            
CONECT   52   31   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

COMPND    HMDB0249693
HETATM    1  C1  UNL     1     -12.985   1.132  -1.113  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.791   0.371   0.145  1.00  0.00           C  
HETATM    3  N1  UNL     1     -11.716  -0.575   0.176  1.00  0.00           N  
HETATM    4  C3  UNL     1     -11.852  -1.668   1.165  1.00  0.00           C  
HETATM    5  C4  UNL     1     -12.963  -2.615   0.871  1.00  0.00           C  
HETATM    6  C5  UNL     1     -10.449  -0.495  -0.455  1.00  0.00           C  
HETATM    7  C6  UNL     1     -10.107  -0.359  -1.764  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.756  -0.347  -2.063  1.00  0.00           C  
HETATM    9  C8  UNL     1      -7.736  -0.439  -1.183  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.394  -0.412  -1.220  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.980  -0.553   0.272  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.490  -0.488   0.257  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.582  -1.044   0.144  1.00  0.00           O  
HETATM   14  N2  UNL     1      -4.287   1.077   0.476  1.00  0.00           N  
HETATM   15  C12 UNL     1      -2.983   1.502   0.391  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.732   2.724  -0.233  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.426   3.169  -0.478  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.328   2.400  -0.136  1.00  0.00           C  
HETATM   19  N3  UNL     1       1.010   2.575  -0.334  1.00  0.00           N  
HETATM   20  C16 UNL     1       1.669   1.467   0.163  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.056   1.176   0.031  1.00  0.00           C  
HETATM   22  O2  UNL     1       3.699   2.198  -0.755  1.00  0.00           O  
HETATM   23  N4  UNL     1       3.942   0.268   0.440  1.00  0.00           N  
HETATM   24  C18 UNL     1       3.654  -1.183   0.610  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.670  -1.698   1.545  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.437  -2.777   0.639  1.00  0.00           C  
HETATM   27 CL1  UNL     1       6.103  -1.704  -0.715  1.00  0.00          CL  
HETATM   28  C21 UNL     1       5.713  -0.564   1.616  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.343   0.430   0.686  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.285   1.295   0.208  1.00  0.00           C  
HETATM   31  C24 UNL     1       7.647   1.261   0.605  1.00  0.00           C  
HETATM   32  O3  UNL     1       8.652   1.922   0.239  1.00  0.00           O  
HETATM   33  C25 UNL     1       9.810   2.743  -0.110  1.00  0.00           C  
HETATM   34  O4  UNL     1       9.785   3.399   0.632  1.00  0.00           O  
HETATM   35  N5  UNL     1       9.970   1.832  -1.262  1.00  0.00           N  
HETATM   36  C26 UNL     1      10.172   1.068  -2.287  1.00  0.00           C  
HETATM   37  C27 UNL     1       8.849   0.142  -2.285  1.00  0.00           C  
HETATM   38  C28 UNL     1       8.630  -0.769  -3.250  1.00  0.00           C  
HETATM   39  C29 UNL     1       9.668  -0.893  -4.370  1.00  0.00           C  
HETATM   40  C30 UNL     1      10.655  -0.111  -4.271  1.00  0.00           C  
HETATM   41  C31 UNL     1      10.836   0.790  -3.262  1.00  0.00           C  
HETATM   42  C32 UNL     1       7.901   0.213   1.629  1.00  0.00           C  
HETATM   43  N6  UNL     1       8.997  -0.012   2.285  1.00  0.00           N  
HETATM   44  C33 UNL     1       8.883  -1.015   3.169  1.00  0.00           C  
HETATM   45  C34 UNL     1       7.533  -1.455   3.056  1.00  0.00           C  
HETATM   46  C35 UNL     1       6.824  -2.483   3.910  1.00  0.00           C  
HETATM   47  C36 UNL     1       6.982  -0.634   2.073  1.00  0.00           C  
HETATM   48  C37 UNL     1       0.688   0.636   0.665  1.00  0.00           C  
HETATM   49  C38 UNL     1      -0.584   1.230   0.466  1.00  0.00           C  
HETATM   50  C39 UNL     1      -1.779   0.793   0.745  1.00  0.00           C  
HETATM   51  O5  UNL     1      -6.965  -0.632   0.846  1.00  0.00           O  
HETATM   52  C40 UNL     1      -8.131  -0.583   0.160  1.00  0.00           C  
HETATM   53  C41 UNL     1      -9.432  -0.632   0.596  1.00  0.00           C  
HETATM   54  H1  UNL     1     -12.117   1.892  -1.176  1.00  0.00           H  
HETATM   55  H2  UNL     1     -13.953   1.666  -1.089  1.00  0.00           H  
HETATM   56  H3  UNL     1     -12.949   0.471  -2.032  1.00  0.00           H  
HETATM   57  H4  UNL     1     -12.401   1.180   0.962  1.00  0.00           H  
HETATM   58  H5  UNL     1     -13.697  -0.021   0.610  1.00  0.00           H  
HETATM   59  H6  UNL     1     -10.882  -2.250   1.176  1.00  0.00           H  
HETATM   60  H7  UNL     1     -11.885  -1.175   2.168  1.00  0.00           H  
HETATM   61  H8  UNL     1     -13.556  -2.212   0.036  1.00  0.00           H  
HETATM   62  H9  UNL     1     -12.602  -3.647   0.555  1.00  0.00           H  
HETATM   63  H10 UNL     1     -13.573  -2.806   1.796  1.00  0.00           H  
HETATM   64  H11 UNL     1     -10.888  -0.274  -2.521  1.00  0.00           H  
HETATM   65  H12 UNL     1      -8.411  -0.288  -3.125  1.00  0.00           H  
HETATM   66  H13 UNL     1      -5.670  -0.386  -1.978  1.00  0.00           H  
HETATM   67  H14 UNL     1      -5.108   1.578   0.734  1.00  0.00           H  
HETATM   68  H15 UNL     1      -3.585   3.299  -0.567  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.284   4.086  -0.979  1.00  0.00           H  
HETATM   70  H17 UNL     1       1.437   3.370  -0.794  1.00  0.00           H  
HETATM   71  H18 UNL     1       3.761  -1.628  -0.403  1.00  0.00           H  
HETATM   72  H19 UNL     1       2.634  -1.387   0.870  1.00  0.00           H  
HETATM   73  H20 UNL     1       4.436  -2.010   2.491  1.00  0.00           H  
HETATM   74  H21 UNL     1       6.293  -3.065   1.212  1.00  0.00           H  
HETATM   75  H22 UNL     1       4.747  -3.481   0.243  1.00  0.00           H  
HETATM   76  H23 UNL     1       6.057   2.056  -0.493  1.00  0.00           H  
HETATM   77  H24 UNL     1      11.178   2.423  -1.320  1.00  0.00           H  
HETATM   78  H25 UNL     1       8.180   0.288  -1.537  1.00  0.00           H  
HETATM   79  H26 UNL     1       7.886  -1.499  -3.317  1.00  0.00           H  
HETATM   80  H27 UNL     1       9.279  -1.669  -4.998  1.00  0.00           H  
HETATM   81  H28 UNL     1      11.472  -0.142  -5.069  1.00  0.00           H  
HETATM   82  H29 UNL     1      11.786   1.465  -3.453  1.00  0.00           H  
HETATM   83  H30 UNL     1       9.949   0.483   2.141  1.00  0.00           H  
HETATM   84  H31 UNL     1       9.582  -1.399   3.833  1.00  0.00           H  
HETATM   85  H32 UNL     1       7.456  -2.492   4.902  1.00  0.00           H  
HETATM   86  H33 UNL     1       6.866  -3.443   3.546  1.00  0.00           H  
HETATM   87  H34 UNL     1       5.815  -2.096   4.296  1.00  0.00           H  
HETATM   88  H35 UNL     1       0.795  -0.320   1.105  1.00  0.00           H  
HETATM   89  H36 UNL     1      -1.993  -0.139   1.251  1.00  0.00           H  
HETATM   90  H37 UNL     1      -9.673  -0.752   1.558  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4    6
CONECT    4    5   59   60
CONECT    5   61   62   63
CONECT    6    7    7   53
CONECT    7    8   64
CONECT    8    9    9   65
CONECT    9   10   52
CONECT   10   11   11   66
CONECT   11   12   51
CONECT   12   13   13   14
CONECT   14   15   67
CONECT   15   16   16   50
CONECT   16   17   68
CONECT   17   18   18   69
CONECT   18   19   49
CONECT   19   20   70
CONECT   20   21   48   48
CONECT   21   22   22   23
CONECT   23   24   29
CONECT   24   25   71   72
CONECT   25   26   28   73
CONECT   26   27   74   75
CONECT   28   29   29   47
CONECT   29   30
CONECT   30   31   31   76
CONECT   31   32   42
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   77
CONECT   36   37   37   41
CONECT   37   38   78
CONECT   38   39   39   79
CONECT   39   40   80
CONECT   40   41   41   81
CONECT   41   82
CONECT   42   43   47   47
CONECT   43   44   83
CONECT   44   45   45   84
CONECT   45   46   47
CONECT   46   85   86   87
CONECT   48   49   88
CONECT   49   50   50
CONECT   50   89
CONECT   51   52
CONECT   52   53   53
CONECT   53   90
END

HMDB0249693
     RDKit          3D
Carzelesin
 90 97  0  0  0  0  0  0  0  0999 V2000
  -12.9852    1.1316   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7905    0.3715    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7155   -0.5751    0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8515   -1.6680    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9633   -2.6155    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4485   -0.4948   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1070   -0.3588   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7563   -0.3471   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7363   -0.4394   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935   -0.4124   -1.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -0.5532    0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4896   -0.4875    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5821   -1.0442    0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    1.0766    0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    1.5019    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    2.7244   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    3.1690   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    2.4002   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.5750   -0.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    1.4671    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    1.1765    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.1982   -0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    0.2681    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -1.1825    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -1.6977    1.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373   -2.7771    0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -1.7042   -0.7149 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7127   -0.5644    1.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433    0.4297    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.2947    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.2608    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.9221    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    2.7432   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    3.3988    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700    1.8325   -1.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    1.0683   -2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495    0.1415   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6297   -0.7686   -3.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680   -0.8930   -4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6551   -0.1112   -4.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8355    0.7898   -3.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9007    0.2125    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9968   -0.0125    2.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8831   -1.0146    3.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -1.4550    3.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240   -2.4828    3.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -0.6342    2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.6355    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    1.2303    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    0.7930    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -0.6320    0.8456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1314   -0.5829    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4320   -0.6321    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1167    1.8924   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9530    1.6661   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9490    0.4715   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4009    1.1800    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6972   -0.0213    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8816   -2.2500    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8851   -1.1748    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5560   -2.2124    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6019   -3.6475    0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5729   -2.8060    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8882   -0.2741   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114   -0.2877   -3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705   -0.3856   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    1.5782    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    3.2992   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    4.0859   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374    3.3702   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -1.6283   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -1.3871    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361   -2.0105    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930   -3.0646    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -3.4807    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    2.0559   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783    2.4232   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    0.2878   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859   -1.4989   -3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792   -1.6692   -4.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4718   -0.1419   -5.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857    1.4649   -3.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9495    0.4834    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.3993    3.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -2.4920    4.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8659   -3.4425    3.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146   -2.0963    4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.3202    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.1386    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6731   -0.7524    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₃₇ClN₆O₅

Average Molecular Weight

729.23

Monoisotopic Molecular Weight

728.251396

IUPAC Name

8-(chloromethyl)-6-{5-[6-(diethylamino)-1-benzofuran-2-amido]-1H-indole-2-carbonyl}-1-methyl-3H,6H,7H,8H-pyrrolo[3,2-e]indol-4-yl N-phenylcarbamate

Traditional Name

8-(chloromethyl)-6-{5-[6-(diethylamino)-1-benzofuran-2-amido]-1H-indole-2-carbonyl}-1-methyl-3H,7H,8H-pyrrolo[3,2-e]indol-4-yl N-phenylcarbamate

CAS Registry Number

Not Available

SMILES

CCN(CC)C1=CC2=C(C=C(O2)C(=O)NC2=CC3=C(NC(=C3)C(=O)N3CC(CCl)C4=C5C(C)=CNC5=C(OC(=O)NC5=CC=CC=C5)C=C34)C=C2)C=C1

InChI Identifier

InChI=1S/C41H37ClN6O5/c1-4-47(5-2)29-13-11-24-17-35(52-33(24)18-29)39(49)44-28-12-14-30-25(15-28)16-31(46-30)40(50)48-22-26(20-42)37-32(48)19-34(38-36(37)23(3)21-43-38)53-41(51)45-27-9-7-6-8-10-27/h6-19,21,26,43,46H,4-5,20,22H2,1-3H3,(H,44,49)(H,45,51)

InChI Key

BBZDXMBRAFTCAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Indolecarboxamide derivative
Indolecarboxylic acid derivative
Pyrroloindole
Phenylcarbamic acid ester
3-methylindole
3-alkylindole
Benzofuran
Indole
2-heteroaryl carboxamide
Furoic acid or derivatives
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Carbamic acid ester
Tertiary carboxylic acid amide
Pyrrole
Heteroaromatic compound
Furan
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carbonic acid derivative
Azacycle
Oxacycle
Carboxylic acid derivative
Organopnictogen compound
Hydrocarbon derivative
Alkyl halide
Alkyl chloride
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Amine
Organic nitrogen compound
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	6.76	ALOGPS
logP	7.43	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.44	ChemAxon
pKa (Strongest Basic)	4.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.7 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	208.9 m³·mol⁻¹	ChemAxon
Polarizability	81.44 Å³	ChemAxon
Number of Rings	8	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-2H]-	310.381	30932474
DeepCCS	[M+Na]+	284.34	30932474
AllCCS	[M+H]+	266.8	32859911
AllCCS	[M+H-H2O]+	266.4	32859911
AllCCS	[M+NH4]+	267.2	32859911
AllCCS	[M+Na]+	267.2	32859911
AllCCS	[M-H]-	197.5	32859911
AllCCS	[M+Na-2H]-	199.2	32859911
AllCCS	[M+HCOO]-	201.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carzelesin	CCN(CC)C1=CC2=C(C=C(O2)C(=O)NC2=CC3=C(NC(=C3)C(=O)N3CC(CCl)C4=C5C(C)=CNC5=C(OC(=O)NC5=CC=CC=C5)C=C34)C=C2)C=C1	7533.2	Standard polar	33892256
Carzelesin	CCN(CC)C1=CC2=C(C=C(O2)C(=O)NC2=CC3=C(NC(=C3)C(=O)N3CC(CCl)C4=C5C(C)=CNC5=C(OC(=O)NC5=CC=CC=C5)C=C34)C=C2)C=C1	6330.3	Standard non polar	33892256
Carzelesin	CCN(CC)C1=CC2=C(C=C(O2)C(=O)NC2=CC3=C(NC(=C3)C(=O)N3CC(CCl)C4=C5C(C)=CNC5=C(OC(=O)NC5=CC=CC=C5)C=C34)C=C2)C=C1	7273.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Carzelesin,1TMS,isomer #1	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=C[NH]5)=CC4=C3)[Si](C)(C)C)OC2=C1	6602.1	Semi standard non polar	33892256
Carzelesin,1TMS,isomer #1	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=C[NH]5)=CC4=C3)[Si](C)(C)C)OC2=C1	5647.7	Standard non polar	33892256
Carzelesin,1TMS,isomer #1	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=C[NH]5)=CC4=C3)[Si](C)(C)C)OC2=C1	8391.7	Standard polar	33892256
Carzelesin,1TMS,isomer #2	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C)OC2=C1	6801.9	Semi standard non polar	33892256
Carzelesin,1TMS,isomer #2	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C)OC2=C1	5786.4	Standard non polar	33892256
Carzelesin,1TMS,isomer #2	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C)OC2=C1	8425.2	Standard polar	33892256
Carzelesin,1TMS,isomer #3	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=CN5[Si](C)(C)C)=CC4=C3)OC2=C1	6871.8	Semi standard non polar	33892256
Carzelesin,1TMS,isomer #3	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=CN5[Si](C)(C)C)=CC4=C3)OC2=C1	5752.0	Standard non polar	33892256
Carzelesin,1TMS,isomer #3	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=CN5[Si](C)(C)C)=CC4=C3)OC2=C1	8553.9	Standard polar	33892256
Carzelesin,1TMS,isomer #4	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C)C5=C6C(C)=C[NH]5)=CC4=C3)OC2=C1	6561.6	Semi standard non polar	33892256
Carzelesin,1TMS,isomer #4	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C)C5=C6C(C)=C[NH]5)=CC4=C3)OC2=C1	5626.2	Standard non polar	33892256
Carzelesin,1TMS,isomer #4	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C)C5=C6C(C)=C[NH]5)=CC4=C3)OC2=C1	8306.7	Standard polar	33892256
Carzelesin,2TMS,isomer #1	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C)[Si](C)(C)C)OC2=C1	6561.5	Semi standard non polar	33892256
Carzelesin,2TMS,isomer #1	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C)[Si](C)(C)C)OC2=C1	5461.7	Standard non polar	33892256
Carzelesin,2TMS,isomer #1	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C)[Si](C)(C)C)OC2=C1	7822.2	Standard polar	33892256
Carzelesin,2TMS,isomer #2	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C)C5=C6C(C)=C[NH]5)=CC4=C3)[Si](C)(C)C)OC2=C1	6245.6	Semi standard non polar	33892256
Carzelesin,2TMS,isomer #2	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C)C5=C6C(C)=C[NH]5)=CC4=C3)[Si](C)(C)C)OC2=C1	5295.8	Standard non polar	33892256
Carzelesin,2TMS,isomer #2	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C)C5=C6C(C)=C[NH]5)=CC4=C3)[Si](C)(C)C)OC2=C1	7690.1	Standard polar	33892256
Carzelesin,2TMS,isomer #3	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=CN5[Si](C)(C)C)=CC4=C3)[Si](C)(C)C)OC2=C1	6569.9	Semi standard non polar	33892256
Carzelesin,2TMS,isomer #3	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=CN5[Si](C)(C)C)=CC4=C3)[Si](C)(C)C)OC2=C1	5455.4	Standard non polar	33892256
Carzelesin,2TMS,isomer #3	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=CN5[Si](C)(C)C)=CC4=C3)[Si](C)(C)C)OC2=C1	7940.9	Standard polar	33892256
Carzelesin,2TMS,isomer #4	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)N(C3=CC=CC=C3)[Si](C)(C)C)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C)OC2=C1	6484.2	Semi standard non polar	33892256
Carzelesin,2TMS,isomer #4	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)N(C3=CC=CC=C3)[Si](C)(C)C)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C)OC2=C1	5463.7	Standard non polar	33892256
Carzelesin,2TMS,isomer #4	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)N(C3=CC=CC=C3)[Si](C)(C)C)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C)OC2=C1	7724.2	Standard polar	33892256
Carzelesin,2TMS,isomer #5	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=CN3[Si](C)(C)C)N4[Si](C)(C)C)OC2=C1	6783.7	Semi standard non polar	33892256
Carzelesin,2TMS,isomer #5	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=CN3[Si](C)(C)C)N4[Si](C)(C)C)OC2=C1	5663.7	Standard non polar	33892256
Carzelesin,2TMS,isomer #5	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=CN3[Si](C)(C)C)N4[Si](C)(C)C)OC2=C1	7974.1	Standard polar	33892256
Carzelesin,2TMS,isomer #6	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C)C5=C6C(C)=CN5[Si](C)(C)C)=CC4=C3)OC2=C1	6522.8	Semi standard non polar	33892256
Carzelesin,2TMS,isomer #6	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C)C5=C6C(C)=CN5[Si](C)(C)C)=CC4=C3)OC2=C1	5458.6	Standard non polar	33892256
Carzelesin,2TMS,isomer #6	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C)C5=C6C(C)=CN5[Si](C)(C)C)=CC4=C3)OC2=C1	7859.1	Standard polar	33892256
Carzelesin,1TBDMS,isomer #1	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=C[NH]5)=CC4=C3)[Si](C)(C)C(C)(C)C)OC2=C1	6812.7	Semi standard non polar	33892256
Carzelesin,1TBDMS,isomer #1	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=C[NH]5)=CC4=C3)[Si](C)(C)C(C)(C)C)OC2=C1	5784.3	Standard non polar	33892256
Carzelesin,1TBDMS,isomer #1	CCN(CC)C1=CC=C2C=C(C(=O)N(C3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=C[NH]5)=CC4=C3)[Si](C)(C)C(C)(C)C)OC2=C1	8257.9	Standard polar	33892256
Carzelesin,1TBDMS,isomer #2	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C(C)(C)C)OC2=C1	6940.5	Semi standard non polar	33892256
Carzelesin,1TBDMS,isomer #2	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C(C)(C)C)OC2=C1	5934.1	Standard non polar	33892256
Carzelesin,1TBDMS,isomer #2	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4C(=C3)C=C(C(=O)N3CC(CCl)C5=C3C=C(OC(=O)NC3=CC=CC=C3)C3=C5C(C)=C[NH]3)N4[Si](C)(C)C(C)(C)C)OC2=C1	8270.5	Standard polar	33892256
Carzelesin,1TBDMS,isomer #3	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=CN5[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	7037.9	Semi standard non polar	33892256
Carzelesin,1TBDMS,isomer #3	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=CN5[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	5881.1	Standard non polar	33892256
Carzelesin,1TBDMS,isomer #3	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)NC5=CC=CC=C5)C5=C6C(C)=CN5[Si](C)(C)C(C)(C)C)=CC4=C3)OC2=C1	8403.6	Standard polar	33892256
Carzelesin,1TBDMS,isomer #4	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C(C)(C)C)C5=C6C(C)=C[NH]5)=CC4=C3)OC2=C1	6749.0	Semi standard non polar	33892256
Carzelesin,1TBDMS,isomer #4	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C(C)(C)C)C5=C6C(C)=C[NH]5)=CC4=C3)OC2=C1	5771.6	Standard non polar	33892256
Carzelesin,1TBDMS,isomer #4	CCN(CC)C1=CC=C2C=C(C(=O)NC3=CC=C4[NH]C(C(=O)N5CC(CCl)C6=C5C=C(OC(=O)N(C5=CC=CC=C5)[Si](C)(C)C(C)(C)C)C5=C6C(C)=C[NH]5)=CC4=C3)OC2=C1	8171.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carzelesin 10V, Positive-QTOF	splash10-004i-0000000900-68bc64529075fc51ed44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carzelesin 20V, Positive-QTOF	splash10-004i-0110003900-ff325eae02b10b5c6848	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carzelesin 40V, Positive-QTOF	splash10-0gy9-4722007900-5430ff458d1d97ae148d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carzelesin 10V, Negative-QTOF	splash10-004i-1000033900-d09533804891958a6ab2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carzelesin 20V, Negative-QTOF	splash10-0a6r-0000092000-e55138460c21f01790ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carzelesin 40V, Negative-QTOF	splash10-005c-5347140900-28d93291696122292d61	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

318631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Duocarmycin

METLIN ID

Not Available

PubChem Compound

358898

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 Carzelesin (HMDB0249693)

MOL for HMDB0249693 (Carzelesin)

3D MOL for HMDB0249693 (Carzelesin)

3D SDF for HMDB0249693 (Carzelesin)

3D-SDF for HMDB0249693 (Carzelesin)

PDB for HMDB0249693 (Carzelesin)

3D PDB for HMDB0249693 (Carzelesin)

SMILES for HMDB0249693 (Carzelesin)

INCHI for HMDB0249693 (Carzelesin)

Structure for HMDB0249693 (Carzelesin)

3D Structure for HMDB0249693 (Carzelesin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra