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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:35:19 UTC

Update Date

2021-09-26 23:00:47 UTC

HMDB ID

HMDB0249736

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate

Description

Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 6-[(3s,6s,9s,12r)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate 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

  Mrv1652309112108352D          

 45 48  0  0  0  0            999 V2000
   -7.0638    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    3.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    5.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286    4.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    5.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0249736
     RDKit          3D
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,1...
 92 95  0  0  0  0  0  0  0  0999 V2000
   -1.8617   -1.8272    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -2.5585    2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -1.9225    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -2.7994    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -1.6494    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -1.0313   -0.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.3280   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    0.8946   -1.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    1.1151   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.1559   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    3.1826   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    4.4059   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    5.0497   -0.8255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    6.2698   -1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258    7.0433   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320    4.3173   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909    4.5539    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    3.6380    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    2.4912    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    2.2587    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    3.1580    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    0.2989   -1.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    0.5048   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.6694   -2.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.5700    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    0.7138    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.4421   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.3416   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.8481   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    0.9089   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6256    1.0071    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604    1.0820    1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137    1.0199    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6281    1.1130    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -0.5652    1.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -1.9157    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -2.7409    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -2.5366   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -3.6835   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -5.0312   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -5.3097   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -4.0204   -2.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588   -3.1230   -0.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -2.9388   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -3.9963    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   -1.1903    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9893    1.5259    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.6888   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1998   -0.7436   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.2543   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.4492    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4613    0.0394   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2654    0.2294    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387    1.1442    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848    2.0144    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.2737    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.9199   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -3.6093    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0071   -5.7825   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2661   -3.5409   -2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -4.2139   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
M  END

  Mrv1652309112108352D          

 45 48  0  0  0  0            999 V2000
   -7.0638    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    0.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749    3.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9604    4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    5.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627    4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4286    4.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5148    5.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249736

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H47N5O7/c1-5-21(2)29-33(43)37-18-12-11-16-27(37)32(42)34-24(14-7-6-8-17-28(39)44-3)30(40)35-25(31(41)36-29)19-22-20-38(45-4)26-15-10-9-13-23(22)26/h9-10,13,15,20-21,24-25,27,29H,5-8,11-12,14,16-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)

> <INCHI_KEY>
MGSMSINQVPOBFG-UHFFFAOYSA-N

> <FORMULA>
C33H47N5O7

> <MOLECULAR_WEIGHT>
625.767

> <EXACT_MASS>
625.347548873

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.05023056826298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-[9-(butan-2-yl)-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxo-tetradecahydro-1H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl]hexanoate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.490415524333331

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.367313566114714

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.779056405825163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7881353762817667

> <JCHEM_POLAR_SURFACE_AREA>
148.07000000000002

> <JCHEM_REFRACTIVITY>
167.80190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-{6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetraoxo-9-(sec-butyl)-decahydro-2H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249736
     RDKit          3D
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,1...
 92 95  0  0  0  0  0  0  0  0999 V2000
   -1.8617   -1.8272    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -2.5585    2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -1.9225    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -2.7994    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -1.6494    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -1.0313   -0.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.3280   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    0.8946   -1.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    1.1151   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.1559   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    3.1826   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    4.4059   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    5.0497   -0.8255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    6.2698   -1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258    7.0433   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320    4.3173   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909    4.5539    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    3.6380    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    2.4912    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    2.2587    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    3.1580    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    0.2989   -1.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    0.5048   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660    0.6694   -2.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.5700    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    0.7138    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.4421   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.3416   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    0.8481   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    0.9089   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6256    1.0071    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604    1.0820    1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0137    1.0199    0.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6281    1.1130    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -0.5652    1.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -1.9157    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -2.7409    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -2.5366   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -3.6835   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912   -5.0312   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -5.3097   -1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -4.0204   -2.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4588   -3.1230   -0.8661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -2.9388   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -3.9963    0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449   -1.1903    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0991    1.3490    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.6032   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893    1.5259    0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639    1.6888   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.7845    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -1.3335    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3923   -1.2543   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.4492    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2697    0.8944   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.7623   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    1.8019   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.0394   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2654    0.2294    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8387    1.1442    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848    2.0144    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.2737    2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.9199   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -3.6093    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -3.7141   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -5.7825   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6378   -5.1285    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582   -6.0338   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -5.7155   -2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   -3.5409   -2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332   -4.2139   -2.5174 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
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 31 33  1  0
 33 34  1  0
 25 35  1  0
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 44 45  2  0
 44  5  1  0
 21 11  1  0
 43 38  1  0
 21 16  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 12 60  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  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     -13.186   4.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.852   3.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.852   1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.186   0.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.518   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -11.852  -1.334   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -9.185  -1.334   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -10.725  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.495  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.725  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.185  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.415  -2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.875  -2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.105  -4.001   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -6.105  -1.334   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.437   1.746   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -6.105   1.746   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.875   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.415   3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.185   4.414   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -9.185   1.746   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -6.105   4.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.875   5.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.406   5.908   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -8.726   7.415   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -7.393   8.185   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.073   9.691   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.608  10.167   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.464   9.136   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.784   7.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.248   7.154   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.133   8.041   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.294   9.573   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.231   0.976   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.565  -1.334   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.898  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    5                                                       
CONECT   25   21   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   26                                                  
CONECT   35   28   36                                                       
CONECT   36   35                                                            
CONECT   37   17   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0249736
HETATM    1  C1  UNL     1      -1.862  -1.827   3.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.938  -2.559   2.469  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.404  -1.923   1.199  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.495  -2.799   0.623  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.314  -1.649   0.188  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.955  -1.031  -0.946  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.942   0.328  -1.315  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.072   0.895  -1.636  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.708   1.115  -1.353  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.647   2.156  -0.320  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.701   3.183  -0.332  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.662   4.406  -1.024  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.834   5.050  -0.826  1.00  0.00           N  
HETATM   14  O2  UNL     1      -4.151   6.270  -1.350  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.226   7.043  -2.076  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.632   4.317  -0.044  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.891   4.554   0.444  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.532   3.638   1.279  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.855   2.491   1.595  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.602   2.259   1.107  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.929   3.158   0.264  1.00  0.00           C  
HETATM   22  N3  UNL     1      -0.528   0.299  -1.500  1.00  0.00           N  
HETATM   23  C18 UNL     1       0.782   0.505  -1.086  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.666   0.669  -2.027  1.00  0.00           O  
HETATM   25  C19 UNL     1       1.340   0.570   0.273  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.840   0.714   0.322  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.514  -0.442  -0.299  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.030  -0.342  -0.270  1.00  0.00           C  
HETATM   29  C23 UNL     1       5.553   0.848  -0.981  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.055   0.909  -0.927  1.00  0.00           C  
HETATM   31  C25 UNL     1       7.626   1.007   0.417  1.00  0.00           C  
HETATM   32  O4  UNL     1       6.960   1.082   1.475  1.00  0.00           O  
HETATM   33  O5  UNL     1       9.014   1.020   0.556  1.00  0.00           O  
HETATM   34  C26 UNL     1       9.628   1.113   1.835  1.00  0.00           C  
HETATM   35  N4  UNL     1       1.051  -0.565   1.124  1.00  0.00           N  
HETATM   36  C27 UNL     1       0.925  -1.916   0.770  1.00  0.00           C  
HETATM   37  O6  UNL     1       0.873  -2.741   1.751  1.00  0.00           O  
HETATM   38  C28 UNL     1       0.843  -2.537  -0.552  1.00  0.00           C  
HETATM   39  C29 UNL     1       1.881  -3.684  -0.535  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.191  -5.031  -0.416  1.00  0.00           C  
HETATM   41  C31 UNL     1       0.331  -5.310  -1.632  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.385  -4.020  -2.036  1.00  0.00           C  
HETATM   43  N5  UNL     1      -0.459  -3.123  -0.866  1.00  0.00           N  
HETATM   44  C33 UNL     1      -1.659  -2.939  -0.210  1.00  0.00           C  
HETATM   45  O7  UNL     1      -2.316  -3.996   0.109  1.00  0.00           O  
HETATM   46  H1  UNL     1      -1.245  -1.190   2.570  1.00  0.00           H  
HETATM   47  H2  UNL     1      -1.185  -2.604   3.666  1.00  0.00           H  
HETATM   48  H3  UNL     1      -2.280  -1.289   4.085  1.00  0.00           H  
HETATM   49  H4  UNL     1      -2.685  -3.638   2.367  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.847  -2.574   3.147  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.858  -0.955   1.465  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.376  -3.070  -0.420  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.629  -3.712   1.242  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.498  -2.281   0.691  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.619  -0.947   0.611  1.00  0.00           H  
HETATM   56  H11 UNL     1      -3.515  -1.688  -1.584  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.849   1.719  -2.348  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.669   2.713  -0.307  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.681   1.728   0.732  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.868   4.817  -1.626  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.188   6.825  -1.768  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.445   8.127  -1.860  1.00  0.00           H  
HETATM   63  H18 UNL     1      -3.275   6.835  -3.171  1.00  0.00           H  
HETATM   64  H19 UNL     1      -6.447   5.453   0.209  1.00  0.00           H  
HETATM   65  H20 UNL     1      -7.518   3.870   1.634  1.00  0.00           H  
HETATM   66  H21 UNL     1      -6.363   1.780   2.250  1.00  0.00           H  
HETATM   67  H22 UNL     1      -4.099   1.349   1.382  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.713  -0.603  -2.038  1.00  0.00           H  
HETATM   69  H24 UNL     1       0.989   1.526   0.791  1.00  0.00           H  
HETATM   70  H25 UNL     1       3.064   1.689  -0.171  1.00  0.00           H  
HETATM   71  H26 UNL     1       3.188   0.784   1.377  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.297  -1.333   0.372  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.200  -0.744  -1.290  1.00  0.00           H  
HETATM   74  H29 UNL     1       5.392  -1.254  -0.828  1.00  0.00           H  
HETATM   75  H30 UNL     1       5.431  -0.449   0.748  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.270   0.894  -2.050  1.00  0.00           H  
HETATM   77  H32 UNL     1       5.162   1.762  -0.464  1.00  0.00           H  
HETATM   78  H33 UNL     1       7.449   1.802  -1.498  1.00  0.00           H  
HETATM   79  H34 UNL     1       7.461   0.039  -1.505  1.00  0.00           H  
HETATM   80  H35 UNL     1      10.265   0.229   2.041  1.00  0.00           H  
HETATM   81  H36 UNL     1       8.839   1.144   2.630  1.00  0.00           H  
HETATM   82  H37 UNL     1      10.285   2.014   1.904  1.00  0.00           H  
HETATM   83  H38 UNL     1       0.929  -0.274   2.156  1.00  0.00           H  
HETATM   84  H39 UNL     1       1.148  -1.920  -1.401  1.00  0.00           H  
HETATM   85  H40 UNL     1       2.564  -3.609   0.322  1.00  0.00           H  
HETATM   86  H41 UNL     1       2.481  -3.714  -1.451  1.00  0.00           H  
HETATM   87  H42 UNL     1       2.007  -5.782  -0.413  1.00  0.00           H  
HETATM   88  H43 UNL     1       0.638  -5.129   0.523  1.00  0.00           H  
HETATM   89  H44 UNL     1      -0.458  -6.034  -1.367  1.00  0.00           H  
HETATM   90  H45 UNL     1       0.914  -5.715  -2.474  1.00  0.00           H  
HETATM   91  H46 UNL     1       0.266  -3.541  -2.805  1.00  0.00           H  
HETATM   92  H47 UNL     1      -1.333  -4.214  -2.517  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4    5   51
CONECT    4   52   53   54
CONECT    5    6   44   55
CONECT    6    7   56
CONECT    7    8    8    9
CONECT    9   10   22   57
CONECT   10   11   58   59
CONECT   11   12   12   21
CONECT   12   13   60
CONECT   13   14   16
CONECT   14   15
CONECT   15   61   62   63
CONECT   16   17   17   21
CONECT   17   18   64
CONECT   18   19   19   65
CONECT   19   20   66
CONECT   20   21   21   67
CONECT   22   23   68
CONECT   23   24   24   25
CONECT   25   26   35   69
CONECT   26   27   70   71
CONECT   27   28   72   73
CONECT   28   29   74   75
CONECT   29   30   76   77
CONECT   30   31   78   79
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   80   81   82
CONECT   35   36   83
CONECT   36   37   37   38
CONECT   38   39   43   84
CONECT   39   40   85   86
CONECT   40   41   87   88
CONECT   41   42   89   90
CONECT   42   43   91   92
CONECT   43   44
CONECT   44   45   45
END

HMDB0249736
     RDKit          3D
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,1...
 92 95  0  0  0  0  0  0  0  0999 V2000
   -1.8617   -1.8272    3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385   -2.5585    2.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -1.9225    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -2.7994    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -1.6494    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -1.0313   -0.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.3280   -1.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    0.8946   -1.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    1.1151   -1.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    2.1559   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    3.1826   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621    4.4059   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    5.0497   -0.8255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1505    6.2698   -1.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258    7.0433   -2.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320    4.3173   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909    4.5539    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5320    3.6380    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    2.4912    1.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    2.2587    1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    3.1580    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7824    0.5048   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2848    2.0144    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoic acid	Generator
Methyl 6-[9-(butan-2-yl)-1,4,7-trihydroxy-6-[(1-methoxy-1H-indol-3-yl)methyl]-10-oxo-3H,6H,9H,10H,12H,13H,14H,15H,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl]hexanoic acid	HMDB

Chemical Formula

C₃₃H₄₇N₅O₇

Average Molecular Weight

625.767

Monoisotopic Molecular Weight

625.347548873

IUPAC Name

methyl 6-[9-(butan-2-yl)-6-[(1-methoxy-1H-indol-3-yl)methyl]-1,4,7,10-tetraoxo-tetradecahydro-1H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl]hexanoate

Traditional Name

methyl 6-{6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetraoxo-9-(sec-butyl)-decahydro-2H-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-3-yl}hexanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O

InChI Identifier

InChI=1S/C33H47N5O7/c1-5-21(2)29-33(43)37-18-12-11-16-27(37)32(42)34-24(14-7-6-8-17-28(39)44-3)30(40)35-25(31(41)36-29)19-22-20-38(45-4)26-15-10-9-13-23(22)26/h9-10,13,15,20-21,24-25,27,29H,5-8,11-12,14,16-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)

InChI Key

MGSMSINQVPOBFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Fatty acid ester
Fatty acid methyl ester
Piperidine
Substituted pyrrole
Fatty acyl
Benzenoid
Methyl ester
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Pyrrole
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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	3.11	ALOGPS
logP	2.49	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.78	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	167.8 m³·mol⁻¹	ChemAxon
Polarizability	68.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	271.084	30932474
DeepCCS	[M+Na]+	246.508	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O	5620.8	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O	4137.4	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O	5281.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	4890.1	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	4702.0	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	8295.4	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TMS,isomer #2	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O	4977.3	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TMS,isomer #2	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O	4724.5	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TMS,isomer #2	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O	8150.1	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C)C(=O)C2CCCCN2C1=O	4895.9	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C)C(=O)C2CCCCN2C1=O	4719.2	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C)C(=O)C2CCCCN2C1=O	8196.4	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)N([Si](C)(C)C)C(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	4629.7	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)N([Si](C)(C)C)C(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	4769.7	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)N([Si](C)(C)C)C(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	7045.7	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TMS,isomer #2	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)N([Si](C)(C)C)C(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	4692.3	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TMS,isomer #2	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)N([Si](C)(C)C)C(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	4728.7	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TMS,isomer #2	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)N([Si](C)(C)C)C(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	7324.5	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C)C(=O)C2CCCCN2C1=O	4721.0	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C)C(=O)C2CCCCN2C1=O	4745.9	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C)C(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C)C(=O)C2CCCCN2C1=O	7236.3	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,3TMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)N([Si](C)(C)C)C(CCCCCC(=O)OC)C(=O)N([Si](C)(C)C)C(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	4560.5	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,3TMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)N([Si](C)(C)C)C(CCCCCC(=O)OC)C(=O)N([Si](C)(C)C)C(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	4776.3	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,3TMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)N([Si](C)(C)C)C(CCCCCC(=O)OC)C(=O)N([Si](C)(C)C)C(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C	6218.6	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TBDMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C(C)(C)C	5131.0	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TBDMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C(C)(C)C	4873.8	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TBDMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C(C)(C)C	8220.1	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TBDMS,isomer #2	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O	5176.9	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TBDMS,isomer #2	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O	4897.1	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TBDMS,isomer #2	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C(=O)C(CCCCCC(=O)OC)NC(=O)C2CCCCN2C1=O	8069.7	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TBDMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCCN2C1=O	5131.0	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TBDMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCCN2C1=O	4891.5	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,1TBDMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)NC(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCCN2C1=O	8123.5	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TBDMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C(C)(C)C	5138.0	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TBDMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C(C)(C)C	5083.2	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TBDMS,isomer #1	CCC(C)C1C(=O)N2CCCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(CCCCCC(=O)OC)C(=O)NC(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C(C)(C)C	6923.7	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TBDMS,isomer #2	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C(C)(C)C	5182.7	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TBDMS,isomer #2	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C(C)(C)C	5042.5	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TBDMS,isomer #2	CCC(C)C1C(=O)N2CCCCC2C(=O)NC(CCCCCC(=O)OC)C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN(OC)C3=CC=CC=C23)C(=O)N1[Si](C)(C)C(C)(C)C	7208.8	Standard polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TBDMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCCN2C1=O	5189.5	Semi standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TBDMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCCN2C1=O	5060.4	Standard non polar	33892256
Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate,2TBDMS,isomer #3	CCC(C)C1NC(=O)C(CC2=CN(OC)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)C(=O)C(CCCCCC(=O)OC)N([Si](C)(C)C(C)(C)C)C(=O)C2CCCCN2C1=O	7122.3	Standard polar	33892256

Spectra

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

29786149

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73196475

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 Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate (HMDB0249736)

MOL for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

3D MOL for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

3D SDF for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

3D-SDF for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

PDB for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

3D PDB for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

SMILES for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

INCHI for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

Structure for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

3D Structure for HMDB0249736 (Methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized