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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:43:09 UTC

Update Date

2021-09-26 22:59:56 UTC

HMDB ID

HMDB0249215

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Binaltorphimine

Description

Binaltorphimine belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review a significant number of articles have been published on Binaltorphimine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Binaltorphimine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Binaltorphimine 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

  Mrv1652309112105432D          

 50 62  0  0  0  0            999 V2000
    7.3312   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4132   -4.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   -3.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769   -3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176   -2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7730   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -3.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0445   -4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817   -3.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   -4.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017   -5.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275   -5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7796   -5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -5.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5036   -4.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985   -6.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329   -2.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7712   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7190    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488   -2.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824   -4.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403   -4.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -5.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485   -4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -4.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -3.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -3.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009   -5.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -5.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -4.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -4.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -6.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
  6 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  0  0  0  0
 29 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

HMDB0249215
     RDKit          3D
Binaltorphimine
 95107  0  0  0  0  0  0  0  0999 V2000
    0.3952   -3.3473   -2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -2.3018   -1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -1.7336   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -0.8116    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -0.8489    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.7916   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.1428   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -3.4595   -0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -3.3490    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -4.1794    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -5.4825    1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520   -3.6793    2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -2.3562    2.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -1.5673    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -2.0970    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -1.2839   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -1.1204   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    0.3035   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    1.0698   -0.5297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.4601   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472    3.0303   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4329    3.0547   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304    4.3105   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    0.6876    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -0.1457    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.0526   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.8542   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.0742    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.0162    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.4147    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.9202   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    1.4168    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    2.0907   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    1.1662   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    1.5758   -2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    0.6666   -3.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -0.6515   -3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -1.5402   -4.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3513   -0.7472    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -1.1891    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -0.4302    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.9289    1.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    1.8324    2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    1.7015    2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963    1.8559    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    2.9903    2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -1.9456   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.2298   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  0
M  END

  Mrv1652309112105432D          

 50 62  0  0  0  0            999 V2000
    7.3312   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4132   -4.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   -3.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769   -3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176   -2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7730   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706   -3.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0445   -4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817   -3.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   -4.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2017   -5.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0275   -5.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7796   -5.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -5.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5036   -4.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7985   -6.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212   -2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203   -2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329   -2.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413   -1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7712   -0.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321   -0.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7190    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488   -2.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824   -4.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403   -4.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958   -5.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485   -4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0433   -4.1091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358   -3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -3.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -3.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201   -3.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009   -5.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -5.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -4.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -4.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -6.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444   -2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
  6 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 27 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 41 46  1  0  0  0  0
 29 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249215

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(CC3(O)C4CC5=C6C(OC2C36CCN4CC2CC2)=C(O)C=C5)C2=C1C1OC3=C(O)C=CC4=C3C11CCN(CC3CC3)C(C4)C1(O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C41H45N3O6/c1-42-32-24(16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,36(32)49-34)10-12-43(28)18-20-2-3-20)25-17-41(48)29-15-23-7-9-27(46)35-31(23)39(41,37(50-35)33(25)42)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,45-48H,2-5,10-19H2,1H3

> <INCHI_KEY>
DKIVQMBUHVYDFC-UHFFFAOYSA-N

> <FORMULA>
C41H45N3O6

> <MOLECULAR_WEIGHT>
675.826

> <EXACT_MASS>
675.330836181

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.31632722637607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,33-bis(cyclopropylmethyl)-22-methyl-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^{8,14}.0^{1,24}.0^{2,32}.0^{4,23}.0^{5,21}.0^{7,12}.0^{12,20}.0^{13,18}.0^{30,36}]heptatriaconta-4(23),5(21),13,15,17,26,28,30(36)-octaene-2,7,17,27-tetrol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.374914803740046

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.421869626245162

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.838154257887512

> <JCHEM_PKA_STRONGEST_BASIC>
8.728098044462747

> <JCHEM_POLAR_SURFACE_AREA>
110.79

> <JCHEM_REFRACTIVITY>
186.98769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,33-bis(cyclopropylmethyl)-22-methyl-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^{8,14}.0^{1,24}.0^{2,32}.0^{4,23}.0^{5,21}.0^{7,12}.0^{12,20}.0^{13,18}.0^{30,36}]heptatriaconta-4(23),5(21),13,15,17,26,28,30(36)-octaene-2,7,17,27-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249215
     RDKit          3D
Binaltorphimine
 95107  0  0  0  0  0  0  0  0999 V2000
    0.3952   -3.3473   -2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -2.3018   -1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -1.7336   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -0.8116    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -0.8489    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.7916   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.1428   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -3.4595   -0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -3.3490    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -4.1794    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -5.4825    1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520   -3.6793    2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -2.3562    2.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -1.5673    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -2.0970    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -1.2839   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -1.1204   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    0.3035   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    1.0698   -0.5297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.4601   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472    3.0303   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4329    3.0547   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304    4.3105   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    0.6876    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -0.1457    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.0526   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.8542   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.0742    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.0162    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.4147    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.9202   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    1.4168    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    2.0907   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    1.1662   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    1.5758   -2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    0.6666   -3.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -0.6515   -3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -1.5402   -4.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -1.0471   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -0.1191   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.7472    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -1.1891    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -0.4302    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.9289    1.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    1.8324    2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    1.7015    2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963    1.8559    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    2.9903    2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -1.9456   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.2298   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -4.0532   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -2.9171   -3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -3.9502   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -2.1731   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -5.8434    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -4.3374    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -2.0246    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -1.6960   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933   -1.5671   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    0.8048   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    0.2618   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    2.9907    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    2.6519   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8428    3.0199   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7352    2.6060   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2311    3.0486   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104    5.1417   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501    4.6603   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    1.6031    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850   -0.1648    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    0.2505    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.6269   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469   -0.5587    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.9553    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.6080    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    0.9178    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.5121   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    2.2475    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    2.8730   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.6852    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    2.5553   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    0.9917   -4.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -2.4660   -4.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -0.9724    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -2.2929    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -0.7637    3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -0.6592    2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    2.8768    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    1.6078    3.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    1.1268    3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531    1.2582    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019    1.7651    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965    3.2638    3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    3.8665    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -2.8491    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 41 49  1  0
 49 50  1  0
  6  2  1  0
 16  7  1  0
 23 21  1  0
 41 30  1  0
 48 46  1  0
 49  3  1  0
 28  5  1  0
 44 32  1  0
 15  9  1  0
 26 16  1  0
 40 34  1  0
 25 14  1  0
 50 39  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  7 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  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      13.685 -10.786   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      13.838  -9.053   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      14.833  -8.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.114  -6.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.341  -5.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.130  -6.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.700  -5.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.110  -5.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.105  -7.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.750  -7.994   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.326  -7.172   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.374  -8.463   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.177  -9.798   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.718  -9.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.122 -10.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.480  -9.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.473  -7.963   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.157 -11.880   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.279  -5.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.651  -3.911   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      18.168  -3.749   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      19.117  -2.402   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.240  -1.082   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.860  -0.398   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.142   0.455   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.451  -4.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.742  -6.810   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.287  -8.512   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.894  -9.469   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.342  -8.401   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.752  -9.635   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.157  -9.198   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.147  -7.670   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      11.454  -6.842   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.498  -6.582   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.737  -5.745   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.946  -5.831   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.557  -6.045   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.183  -7.178   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.836  -8.521   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.402 -10.024   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.844 -10.226   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.897  -9.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.582  -7.561   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.223 -11.748   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.815 -10.720   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.587  -7.110   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.393  -5.312   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.485  -4.068   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.016  -3.903   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11   26                                             
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10    6   12   19                                             
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16    9                                                       
CONECT   18   15                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    7   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23                                                       
CONECT   26    6                                                            
CONECT   27    4   28   36                                                  
CONECT   28   27    2   29                                                  
CONECT   29   28   30   46                                                  
CONECT   30   29   31   35   40                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   30   36   37                                             
CONECT   36   35   27                                                       
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   30   41                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42                                                            
CONECT   46   41   29                                                       
CONECT   47   33   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   50                                                       
CONECT   50   49   48                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  124    0
END

COMPND    HMDB0249215
HETATM    1  C1  UNL     1       0.395  -3.347  -2.028  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.172  -2.302  -1.005  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.157  -1.734  -0.302  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.547  -0.812   0.544  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.790  -0.849   0.327  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.004  -1.792  -0.649  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.353  -2.143  -1.187  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.650  -3.459  -0.689  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.356  -3.349   0.482  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.691  -4.179   1.567  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.241  -5.483   1.552  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.452  -3.679   2.611  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.898  -2.356   2.609  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.564  -1.567   1.550  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.825  -2.097   0.560  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.429  -1.284  -0.631  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.618  -1.120  -1.496  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.034   0.304  -1.735  1.00  0.00           C  
HETATM   19  N2  UNL     1      -5.165   1.070  -0.530  1.00  0.00           N  
HETATM   20  C16 UNL     1      -4.938   2.460  -0.851  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.047   3.030  -1.710  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.433   3.055  -1.235  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.630   4.310  -1.179  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.237   0.688   0.503  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.975  -0.146   1.496  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.994   0.053  -0.084  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.524   0.854  -1.106  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.925  -0.074   0.951  1.00  0.00           C  
HETATM   29  C24 UNL     1       1.404   0.016   1.486  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.535   0.415   0.649  1.00  0.00           C  
HETATM   31  O4  UNL     1       1.860   0.920  -0.525  1.00  0.00           O  
HETATM   32  C26 UNL     1       3.549   1.417   1.101  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.139   2.091  -0.115  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.222   1.166  -1.231  1.00  0.00           C  
HETATM   35  C29 UNL     1       4.656   1.576  -2.497  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.617   0.667  -3.557  1.00  0.00           C  
HETATM   37  C31 UNL     1       4.151  -0.651  -3.390  1.00  0.00           C  
HETATM   38  O5  UNL     1       4.118  -1.540  -4.450  1.00  0.00           O  
HETATM   39  C32 UNL     1       3.723  -1.047  -2.131  1.00  0.00           C  
HETATM   40  C33 UNL     1       3.798  -0.119  -1.168  1.00  0.00           C  
HETATM   41  C34 UNL     1       3.351  -0.747   0.123  1.00  0.00           C  
HETATM   42  C35 UNL     1       4.466  -1.189   1.002  1.00  0.00           C  
HETATM   43  C36 UNL     1       4.544  -0.430   2.317  1.00  0.00           C  
HETATM   44  N3  UNL     1       4.562   0.929   1.979  1.00  0.00           N  
HETATM   45  C37 UNL     1       5.191   1.832   2.855  1.00  0.00           C  
HETATM   46  C38 UNL     1       6.679   1.702   2.983  1.00  0.00           C  
HETATM   47  C39 UNL     1       7.596   1.856   1.806  1.00  0.00           C  
HETATM   48  C40 UNL     1       7.454   2.990   2.719  1.00  0.00           C  
HETATM   49  C41 UNL     1       2.599  -1.946  -0.312  1.00  0.00           C  
HETATM   50  O6  UNL     1       3.194  -2.230  -1.588  1.00  0.00           O  
HETATM   51  H1  UNL     1      -0.471  -4.053  -2.034  1.00  0.00           H  
HETATM   52  H2  UNL     1       0.529  -2.917  -3.022  1.00  0.00           H  
HETATM   53  H3  UNL     1       1.279  -3.950  -1.749  1.00  0.00           H  
HETATM   54  H4  UNL     1      -2.400  -2.173  -2.275  1.00  0.00           H  
HETATM   55  H5  UNL     1      -2.696  -5.843   0.808  1.00  0.00           H  
HETATM   56  H6  UNL     1      -4.702  -4.337   3.444  1.00  0.00           H  
HETATM   57  H7  UNL     1      -5.487  -2.025   3.450  1.00  0.00           H  
HETATM   58  H8  UNL     1      -5.519  -1.696  -1.135  1.00  0.00           H  
HETATM   59  H9  UNL     1      -4.393  -1.567  -2.503  1.00  0.00           H  
HETATM   60  H10 UNL     1      -4.400   0.805  -2.496  1.00  0.00           H  
HETATM   61  H11 UNL     1      -6.059   0.262  -2.197  1.00  0.00           H  
HETATM   62  H12 UNL     1      -4.877   2.991   0.144  1.00  0.00           H  
HETATM   63  H13 UNL     1      -3.972   2.652  -1.331  1.00  0.00           H  
HETATM   64  H14 UNL     1      -5.843   3.020  -2.794  1.00  0.00           H  
HETATM   65  H15 UNL     1      -7.735   2.606  -0.273  1.00  0.00           H  
HETATM   66  H16 UNL     1      -8.231   3.049  -1.988  1.00  0.00           H  
HETATM   67  H17 UNL     1      -6.810   5.142  -1.891  1.00  0.00           H  
HETATM   68  H18 UNL     1      -6.350   4.660  -0.164  1.00  0.00           H  
HETATM   69  H19 UNL     1      -3.872   1.603   1.059  1.00  0.00           H  
HETATM   70  H20 UNL     1      -6.085  -0.165   1.293  1.00  0.00           H  
HETATM   71  H21 UNL     1      -4.903   0.250   2.547  1.00  0.00           H  
HETATM   72  H22 UNL     1      -1.572   0.627  -1.250  1.00  0.00           H  
HETATM   73  H23 UNL     1      -2.247  -0.559   1.892  1.00  0.00           H  
HETATM   74  H24 UNL     1      -1.530   0.955   1.143  1.00  0.00           H  
HETATM   75  H25 UNL     1       1.545  -0.608   2.351  1.00  0.00           H  
HETATM   76  H26 UNL     1       0.845   0.918   1.803  1.00  0.00           H  
HETATM   77  H27 UNL     1       1.116   1.512  -0.226  1.00  0.00           H  
HETATM   78  H28 UNL     1       2.988   2.247   1.661  1.00  0.00           H  
HETATM   79  H29 UNL     1       3.369   2.873  -0.426  1.00  0.00           H  
HETATM   80  H30 UNL     1       5.032   2.685   0.091  1.00  0.00           H  
HETATM   81  H31 UNL     1       5.017   2.555  -2.693  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.959   0.992  -4.548  1.00  0.00           H  
HETATM   83  H33 UNL     1       3.786  -2.466  -4.312  1.00  0.00           H  
HETATM   84  H34 UNL     1       5.438  -0.972   0.479  1.00  0.00           H  
HETATM   85  H35 UNL     1       4.468  -2.293   1.173  1.00  0.00           H  
HETATM   86  H36 UNL     1       3.799  -0.764   3.066  1.00  0.00           H  
HETATM   87  H37 UNL     1       5.527  -0.659   2.832  1.00  0.00           H  
HETATM   88  H38 UNL     1       4.964   2.877   2.698  1.00  0.00           H  
HETATM   89  H39 UNL     1       4.793   1.608   3.895  1.00  0.00           H  
HETATM   90  H40 UNL     1       7.121   1.127   3.822  1.00  0.00           H  
HETATM   91  H41 UNL     1       8.553   1.258   1.814  1.00  0.00           H  
HETATM   92  H42 UNL     1       7.102   1.765   0.822  1.00  0.00           H  
HETATM   93  H43 UNL     1       8.297   3.264   3.371  1.00  0.00           H  
HETATM   94  H44 UNL     1       6.899   3.866   2.329  1.00  0.00           H  
HETATM   95  H45 UNL     1       2.819  -2.849   0.306  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    6
CONECT    3    4    4   49
CONECT    4    5   29
CONECT    5    6    6   28
CONECT    6    7
CONECT    7    8   16   54
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   12
CONECT   11   55
CONECT   12   13   13   56
CONECT   13   14   57
CONECT   14   15   15   25
CONECT   15   16
CONECT   16   17   26
CONECT   17   18   58   59
CONECT   18   19   60   61
CONECT   19   20   24
CONECT   20   21   62   63
CONECT   21   22   23   64
CONECT   22   23   65   66
CONECT   23   67   68
CONECT   24   25   26   69
CONECT   25   70   71
CONECT   26   27   28
CONECT   27   72
CONECT   28   73   74
CONECT   29   30   75   76
CONECT   30   31   32   41
CONECT   31   77
CONECT   32   33   44   78
CONECT   33   34   79   80
CONECT   34   35   35   40
CONECT   35   36   81
CONECT   36   37   37   82
CONECT   37   38   39
CONECT   38   83
CONECT   39   40   40   50
CONECT   40   41
CONECT   41   42   49
CONECT   42   43   84   85
CONECT   43   44   86   87
CONECT   44   45
CONECT   45   46   88   89
CONECT   46   47   48   90
CONECT   47   48   91   92
CONECT   48   93   94
CONECT   49   50   95
END

HMDB0249215
     RDKit          3D
Binaltorphimine
 95107  0  0  0  0  0  0  0  0999 V2000
    0.3952   -3.3473   -2.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -2.3018   -1.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -1.7336   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -0.8116    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -0.8489    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.7916   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -2.1428   -1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -3.4595   -0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557   -3.3490    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -4.1794    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -5.4825    1.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520   -3.6793    2.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -2.3562    2.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5637   -1.5673    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247   -2.0970    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -1.2839   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6176   -1.1204   -1.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0344    0.3035   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1649    1.0698   -0.5297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383    2.4601   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472    3.0303   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4329    3.0547   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304    4.3105   -1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369    0.6876    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -0.1457    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944    0.0526   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.8542   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -0.0742    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.0162    1.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355    0.4147    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    0.9202   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494    1.4168    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    2.0907   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    1.1662   -1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    1.5758   -2.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    0.6666   -3.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -0.6515   -3.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -1.5402   -4.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -1.0471   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -0.1191   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.7472    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -1.1891    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435   -0.4302    2.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.9289    1.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    1.8324    2.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    1.7015    2.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5963    1.8559    1.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    2.9903    2.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -1.9456   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -2.2298   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705   -4.0532   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287   -2.9171   -3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -3.9502   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -2.1731   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958   -5.8434    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -4.3374    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -2.0246    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -1.6960   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933   -1.5671   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996    0.8048   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0590    0.2618   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771    2.9907    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724    2.6519   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8428    3.0199   -2.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7352    2.6060   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2311    3.0486   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8104    5.1417   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501    4.6603   -0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    1.6031    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850   -0.1648    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    0.2505    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.6269   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469   -0.5587    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.9553    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -0.6080    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8446    0.9178    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.5121   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    2.2475    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689    2.8730   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.6852    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    2.5553   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    0.9917   -4.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -2.4660   -4.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4376   -0.9724    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -2.2929    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -0.7637    3.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274   -0.6592    2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    2.8768    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933    1.6078    3.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207    1.1268    3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5531    1.2582    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1019    1.7651    0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2965    3.2638    3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    3.8665    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -2.8491    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 41 49  1  0
 49 50  1  0
  6  2  1  0
 16  7  1  0
 23 21  1  0
 41 30  1  0
 48 46  1  0
 49  3  1  0
 28  5  1  0
 44 32  1  0
 15  9  1  0
 26 16  1  0
 40 34  1  0
 25 14  1  0
 50 39  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  7 54  1  0
 11 55  1  0
 12 56  1  0
 13 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 48 93  1  0
 48 94  1  0
 49 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₄₅N₃O₆

Average Molecular Weight

675.826

Monoisotopic Molecular Weight

675.330836181

IUPAC Name

9,33-bis(cyclopropylmethyl)-22-methyl-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1^{8,14}.0^{1,24}.0^{2,32}.0^{4,23}.0^{5,21}.0^{7,12}.0^{12,20}.0^{13,18}.0^{30,36}]heptatriaconta-4(23),5(21),13,15,17,26,28,30(36)-octaene-2,7,17,27-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1C2=C(CC3(O)C4CC5=C6C(OC2C36CCN4CC2CC2)=C(O)C=C5)C2=C1C1OC3=C(O)C=CC4=C3C11CCN(CC3CC3)C(C4)C1(O)C2

InChI Identifier

InChI=1S/C41H45N3O6/c1-42-32-24(16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,36(32)49-34)10-12-43(28)18-20-2-3-20)25-17-41(48)29-15-23-7-9-27(46)35-31(23)39(41,37(50-35)33(25)42)11-13-44(29)19-21-4-5-21/h6-9,20-21,28-29,36-37,45-48H,2-5,10-19H2,1H3

InChI Key

DKIVQMBUHVYDFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Carbazole
Tetralin
Indole or derivatives
Coumaran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Substituted pyrrole
Piperidine
N-methylpyrrole
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Polyol
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Amine
Organooxygen 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	3.57	ALOGPS
logP	3.37	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	8.73	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.79 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	186.99 m³·mol⁻¹	ChemAxon
Polarizability	75.32 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	279.557	30932474
DeepCCS	[M+Na]+	253.882	30932474
AllCCS	[M+H]+	248.9	32859911
AllCCS	[M+H-H2O]+	248.7	32859911
AllCCS	[M+NH4]+	249.0	32859911
AllCCS	[M+Na]+	249.0	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	204.6	32859911
AllCCS	[M+HCOO]-	207.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Binaltorphimine	CN1C2=C(CC3(O)C4CC5=C6C(OC2C36CCN4CC2CC2)=C(O)C=C5)C2=C1C1OC3=C(O)C=CC4=C3C11CCN(CC3CC3)C(C4)C1(O)C2	5063.0	Standard polar	33892256
Binaltorphimine	CN1C2=C(CC3(O)C4CC5=C6C(OC2C36CCN4CC2CC2)=C(O)C=C5)C2=C1C1OC3=C(O)C=CC4=C3C11CCN(CC3CC3)C(C4)C1(O)C2	3435.7	Standard non polar	33892256
Binaltorphimine	CN1C2=C(CC3(O)C4CC5=C6C(OC2C36CCN4CC2CC2)=C(O)C=C5)C2=C1C1OC3=C(O)C=CC4=C3C11CCN(CC3CC3)C(C4)C1(O)C2	5956.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Binaltorphimine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binaltorphimine 10V, Positive-QTOF	splash10-004i-0000009000-7b2ce8d976abf422d7c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binaltorphimine 20V, Positive-QTOF	splash10-004i-0000009000-262bf6f52cc56800e8e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binaltorphimine 40V, Positive-QTOF	splash10-06wa-1042009000-ae456e3c0bd72b1686b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binaltorphimine 10V, Negative-QTOF	splash10-00di-0000009000-e4870daf3c55a61b9f72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binaltorphimine 20V, Negative-QTOF	splash10-00di-0000009000-fc98322ccf602a250abe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Binaltorphimine 40V, Negative-QTOF	splash10-00di-0011009000-71903000c289024c80b4	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

11292901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Binaltorphimine

METLIN ID

Not Available

PubChem Compound

13787557

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 Binaltorphimine (HMDB0249215)

MOL for HMDB0249215 (Binaltorphimine)

3D MOL for HMDB0249215 (Binaltorphimine)

3D SDF for HMDB0249215 (Binaltorphimine)

3D-SDF for HMDB0249215 (Binaltorphimine)

PDB for HMDB0249215 (Binaltorphimine)

3D PDB for HMDB0249215 (Binaltorphimine)

SMILES for HMDB0249215 (Binaltorphimine)

INCHI for HMDB0249215 (Binaltorphimine)

Structure for HMDB0249215 (Binaltorphimine)

3D Structure for HMDB0249215 (Binaltorphimine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra