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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:32:13 UTC

Update Date

2021-09-26 23:10:48 UTC

HMDB ID

HMDB0255724

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Norbinaltorphimine

Description

AC1L1IDJ 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. AC1L1IDJ is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Norbinaltorphimine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Norbinaltorphimine 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


  Mrv1533004241523072D          

 49 61  0  0  0  0            999 V2000
    2.0186    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -1.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -3.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -3.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -4.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -4.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -5.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -4.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -2.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -4.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -4.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -3.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4466   -2.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341   -3.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -4.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -5.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -4.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -3.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -3.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -4.3573    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
  1  3  1  0  0  0  0
  3  4  1  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  1  0  0  0  0
 10 11  2  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
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  9 23  1  0  0  0  0
 13 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 26 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
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 40 45  1  0  0  0  0
 28 45  1  0  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

HMDB0255724
     RDKit          3D
Norbinaltorphimine
 92104  0  0  0  0  0  0  0  0999 V2000
    3.5659   -4.8041    0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -3.5235   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -3.3398   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -2.0482   -2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -0.9573   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -1.2076   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -2.4575    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -2.2423    1.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.9856    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -1.2802    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.3269    1.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.2392    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -1.0892   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.4916    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.7435   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    0.9670    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    1.9938    1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    1.4305   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.4377   -1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    1.8652   -0.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    3.2348    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    3.7372    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    5.1821    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    4.7473   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    0.9226    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    0.2419    1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.2035    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -0.5827   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -1.1709   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -2.1745   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -0.2088   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -0.9140   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572   -2.1854   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641   -3.0126   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551   -4.1895    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -4.5366    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -5.6875    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2564   -2.5919   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5440    4.1422    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2769    0.8969    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  0
M  END


  Mrv1533004241523072D          

 49 61  0  0  0  0            999 V2000
    2.0186    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -1.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -2.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -3.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -3.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107   -4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -4.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984   -4.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -3.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -5.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -4.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758   -2.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961   -4.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -4.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -4.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -3.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466   -2.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341   -3.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612   -4.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7029   -4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -5.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -4.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -3.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -3.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -4.3573    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
  1  3  1  0  0  0  0
  3  4  1  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  1  0  0  0  0
 10 11  2  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
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
  9 23  1  0  0  0  0
 13 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 26 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
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 40 45  1  0  0  0  0
 28 45  1  0  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255724

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2OC3C4=C(CC5(O)C6CC(C=C1)=C2C35CCN6CC1CC1)C1=C(N4)C2OC3=C(O)C=CC4=C3C22CCN(CC3CC3)C(C4)C2(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2

> <INCHI_KEY>
APSUXPSYBJVPPS-UHFFFAOYSA-N

> <FORMULA>
C40H43N3O6

> <MOLECULAR_WEIGHT>
661.799

> <EXACT_MASS>
661.315186117

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.4031715970435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1⁸,¹⁴.0¹,²⁴.0²,³².0⁴,²³.0⁵,²¹.0⁷,¹².0¹²,²⁰.0¹³,¹⁸.0³⁰,³⁶]heptatriaconta-4(23),5(21),13,15,17,26,28,30(36)-octaene-2,7,17,27-tetrol

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.1460568728920095

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.422280597591962

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.838994429835333

> <JCHEM_PKA_STRONGEST_BASIC>
8.738595391301653

> <JCHEM_POLAR_SURFACE_AREA>
121.65

> <JCHEM_REFRACTIVITY>
182.09099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1⁸,¹⁴.0¹,²⁴.0²,³².0⁴,²³.0⁵,²¹.0⁷,¹².0¹²,²⁰.0¹³,¹⁸.0³⁰,³⁶]heptatriaconta-4(23),5(21),13,15,17,26,28,30(36)-octaene-2,7,17,27-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255724
     RDKit          3D
Norbinaltorphimine
 92104  0  0  0  0  0  0  0  0999 V2000
    3.5659   -4.8041    0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -3.5235   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -3.3398   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -2.0482   -2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -0.9573   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -1.2076   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -2.4575    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -2.2423    1.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.9856    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -1.2802    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.3269    1.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151   -2.2392    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -1.0892   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.4916    0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.7435   -0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    0.9670    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    1.9938    1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    1.4305   -0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.4377   -1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    1.8652   -0.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    3.2348    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    3.7372    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    5.1821    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886    4.7473   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    0.9226    0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    0.2419    1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.2035    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -0.5827   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -1.1709   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730   -2.1745   -2.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -0.2088   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -0.9140   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572   -2.1854   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4641   -3.0126   -0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551   -4.1895    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -4.5366    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -5.6875    1.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -3.7154    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564   -2.5919   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8328   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -0.9197    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    0.3464    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333    0.7892   -0.4950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    1.7975   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908    3.0556    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440    4.1422    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    4.3107   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251   -2.9929    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988   -3.6901    1.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126   -4.9525    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -4.2109   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -1.8802   -3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.5881    2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -3.1006    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    1.5887   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.8137   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    1.9070    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    2.3262   -1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    0.6130   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    0.5810   -2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    3.5288    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    3.8008   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    3.0461    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    5.4341    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    5.7384    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9794    4.7580   -0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    5.0123   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    1.3973    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    0.1568    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -0.6587    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    0.8969    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -0.8469   -2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5606    0.5263   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.6941   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    0.3173   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447   -1.2076   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997   -0.2069   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3765   -2.7201   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171   -4.8510    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -5.9321    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -0.7772    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -1.4791    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.3827    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    1.1482    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    2.0556   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    1.3972    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317    2.9524    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    4.6619    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074    3.9319   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    5.0861   -0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    4.2627   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -3.5590   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 13 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  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
 40 48  1  0
 48 49  1  0
  7  2  1  0
 27  9  1  0
 40 29  1  0
 47 45  1  0
 19  5  1  0
 24 22  1  0
 43 31  1  0
 27  6  1  0
 39 33  1  0
 14 10  2  0
 27 16  1  0
 49 38  1  0
 48 12  1  0
  1 50  1  0
  3 51  1  0
  4 52  1  0
  9 53  1  0
 11 54  1  0
 15 55  1  0
 15 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
 42 84  1  0
 44 85  1  0
 44 86  1  0
 45 87  1  0
 46 88  1  0
 46 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.768   0.660   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.741  -0.534   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.221  -0.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.020  -1.746   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.497  -3.347   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.306  -4.462   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.107  -6.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.664  -6.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.820  -7.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.266  -7.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.849  -5.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.281  -4.784   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.751  -5.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.069  -3.758   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.631  -4.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.298  -5.478   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.258  -6.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.519  -8.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.090  -8.477   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.214  -7.378   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.807  -5.884   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.567  -9.999   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.023  -8.825   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.368  -4.784   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.648  -5.715   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.303  -7.351   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.179  -8.112   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.801  -8.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.221  -7.009   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.968  -8.402   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.521  -8.136   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.348  -6.618   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.931  -5.594   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.849  -5.221   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.519  -4.539   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.567  -4.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.719  -4.576   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.218  -5.536   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.730  -6.948   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.341  -8.388   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.912  -8.404   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.706  -7.073   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.854  -5.726   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.695  -9.792   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.021  -9.248   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.796  -6.650   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.310  -6.837   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.849  -6.766   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.141  -8.134   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13   17                                             
CONECT    9    8   10   23                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14   24                                             
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   18    9                                                       
CONECT   24   13                                                            
CONECT   25   11   26   35                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   10                                                       
CONECT   28   26   29   45                                                  
CONECT   29   28   30   34   39                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   46                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   29   35   36                                             
CONECT   35   34   25                                                       
CONECT   36   34                                                            
CONECT   37   33   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   29   40                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   41                                                            
CONECT   45   40   28                                                       
CONECT   46   32   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   49                                                       
CONECT   49   48   47                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  122    0
END

COMPND    HMDB0255724
HETATM    1  O1  UNL     1       3.566  -4.804   0.311  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.664  -3.524  -0.238  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.012  -3.340  -1.565  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.104  -2.048  -2.097  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.847  -0.957  -1.292  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.513  -1.208  -0.003  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.407  -2.457   0.570  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.034  -2.242   1.917  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.303  -0.986   1.922  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.048  -1.280   1.155  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.183  -2.327   1.303  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.815  -2.239   0.436  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.603  -1.089  -0.315  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.569  -0.492   0.141  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.281   0.743  -0.278  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.592   0.967   0.338  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.474   1.994   1.290  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.591   1.430  -0.699  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.897   0.438  -1.768  1.00  0.00           C  
HETATM   20  N2  UNL     1       4.862   1.865  -0.138  1.00  0.00           N  
HETATM   21  C16 UNL     1       4.874   3.235   0.198  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.250   3.737   0.529  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.339   5.182   0.906  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.889   4.747  -0.395  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.412   0.923   0.764  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.454   0.242   1.695  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.214  -0.204   1.018  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.490  -0.583  -1.398  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.837  -1.171  -1.435  1.00  0.00           C  
HETATM   30  O4  UNL     1      -2.973  -2.175  -2.408  1.00  0.00           O  
HETATM   31  C25 UNL     1      -4.004  -0.209  -1.499  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.325  -0.914  -1.502  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.357  -2.185  -0.750  1.00  0.00           C  
HETATM   34  C28 UNL     1      -6.464  -3.013  -0.635  1.00  0.00           C  
HETATM   35  C29 UNL     1      -6.355  -4.189   0.114  1.00  0.00           C  
HETATM   36  C30 UNL     1      -5.148  -4.537   0.743  1.00  0.00           C  
HETATM   37  O5  UNL     1      -5.002  -5.687   1.491  1.00  0.00           O  
HETATM   38  C31 UNL     1      -4.039  -3.715   0.632  1.00  0.00           C  
HETATM   39  C32 UNL     1      -4.256  -2.592  -0.122  1.00  0.00           C  
HETATM   40  C33 UNL     1      -3.017  -1.833  -0.109  1.00  0.00           C  
HETATM   41  C34 UNL     1      -2.964  -0.920   1.080  1.00  0.00           C  
HETATM   42  C35 UNL     1      -3.715   0.346   0.850  1.00  0.00           C  
HETATM   43  N3  UNL     1      -3.833   0.789  -0.495  1.00  0.00           N  
HETATM   44  C36 UNL     1      -4.882   1.798  -0.531  1.00  0.00           C  
HETATM   45  C37 UNL     1      -4.491   3.056   0.208  1.00  0.00           C  
HETATM   46  C38 UNL     1      -5.544   4.142   0.200  1.00  0.00           C  
HETATM   47  C39 UNL     1      -4.282   4.311  -0.536  1.00  0.00           C  
HETATM   48  C40 UNL     1      -2.025  -2.993   0.079  1.00  0.00           C  
HETATM   49  O6  UNL     1      -2.699  -3.690   1.080  1.00  0.00           O  
HETATM   50  H1  UNL     1       3.313  -4.952   1.271  1.00  0.00           H  
HETATM   51  H2  UNL     1       4.208  -4.211  -2.177  1.00  0.00           H  
HETATM   52  H3  UNL     1       4.371  -1.880  -3.123  1.00  0.00           H  
HETATM   53  H4  UNL     1       2.147  -0.588   2.910  1.00  0.00           H  
HETATM   54  H5  UNL     1       0.285  -3.101   2.003  1.00  0.00           H  
HETATM   55  H6  UNL     1       0.577   1.589  -0.013  1.00  0.00           H  
HETATM   56  H7  UNL     1       1.367   0.814  -1.384  1.00  0.00           H  
HETATM   57  H8  UNL     1       1.586   1.907   1.721  1.00  0.00           H  
HETATM   58  H9  UNL     1       3.142   2.326  -1.189  1.00  0.00           H  
HETATM   59  H10 UNL     1       4.931   0.613  -2.132  1.00  0.00           H  
HETATM   60  H11 UNL     1       3.260   0.581  -2.682  1.00  0.00           H  
HETATM   61  H12 UNL     1       4.136   3.529   0.985  1.00  0.00           H  
HETATM   62  H13 UNL     1       4.546   3.801  -0.718  1.00  0.00           H  
HETATM   63  H14 UNL     1       6.995   3.046   0.965  1.00  0.00           H  
HETATM   64  H15 UNL     1       7.046   5.434   1.750  1.00  0.00           H  
HETATM   65  H16 UNL     1       5.396   5.738   1.005  1.00  0.00           H  
HETATM   66  H17 UNL     1       7.979   4.758  -0.514  1.00  0.00           H  
HETATM   67  H18 UNL     1       6.353   5.012  -1.342  1.00  0.00           H  
HETATM   68  H19 UNL     1       6.191   1.397   1.391  1.00  0.00           H  
HETATM   69  H20 UNL     1       5.972   0.157   0.138  1.00  0.00           H  
HETATM   70  H21 UNL     1       4.980  -0.659   2.111  1.00  0.00           H  
HETATM   71  H22 UNL     1       4.277   0.897   2.576  1.00  0.00           H  
HETATM   72  H23 UNL     1      -0.954  -0.847  -2.357  1.00  0.00           H  
HETATM   73  H24 UNL     1      -1.561   0.526  -1.393  1.00  0.00           H  
HETATM   74  H25 UNL     1      -3.264  -1.694  -3.241  1.00  0.00           H  
HETATM   75  H26 UNL     1      -3.926   0.317  -2.484  1.00  0.00           H  
HETATM   76  H27 UNL     1      -5.545  -1.208  -2.573  1.00  0.00           H  
HETATM   77  H28 UNL     1      -6.100  -0.207  -1.178  1.00  0.00           H  
HETATM   78  H29 UNL     1      -7.377  -2.720  -1.127  1.00  0.00           H  
HETATM   79  H30 UNL     1      -7.217  -4.851   0.215  1.00  0.00           H  
HETATM   80  H31 UNL     1      -4.135  -5.932   1.940  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.991  -0.777   1.539  1.00  0.00           H  
HETATM   82  H33 UNL     1      -3.562  -1.479   1.886  1.00  0.00           H  
HETATM   83  H34 UNL     1      -4.704   0.383   1.401  1.00  0.00           H  
HETATM   84  H35 UNL     1      -3.119   1.148   1.393  1.00  0.00           H  
HETATM   85  H36 UNL     1      -5.192   2.056  -1.547  1.00  0.00           H  
HETATM   86  H37 UNL     1      -5.777   1.397   0.029  1.00  0.00           H  
HETATM   87  H38 UNL     1      -3.932   2.952   1.184  1.00  0.00           H  
HETATM   88  H39 UNL     1      -5.716   4.662   1.162  1.00  0.00           H  
HETATM   89  H40 UNL     1      -6.507   3.932  -0.345  1.00  0.00           H  
HETATM   90  H41 UNL     1      -3.585   5.086  -0.109  1.00  0.00           H  
HETATM   91  H42 UNL     1      -4.225   4.263  -1.622  1.00  0.00           H  
HETATM   92  H43 UNL     1      -1.929  -3.559  -0.872  1.00  0.00           H  
CONECT    1    2   50
CONECT    2    3    3    7
CONECT    3    4   51
CONECT    4    5    5   52
CONECT    5    6   19
CONECT    6    7    7   27
CONECT    7    8
CONECT    8    9
CONECT    9   10   27   53
CONECT   10   11   14   14
CONECT   11   12   54
CONECT   12   13   13   48
CONECT   13   14   28
CONECT   14   15
CONECT   15   16   55   56
CONECT   16   17   18   27
CONECT   17   57
CONECT   18   19   20   58
CONECT   19   59   60
CONECT   20   21   25
CONECT   21   22   61   62
CONECT   22   23   24   63
CONECT   23   24   64   65
CONECT   24   66   67
CONECT   25   26   68   69
CONECT   26   27   70   71
CONECT   28   29   72   73
CONECT   29   30   31   40
CONECT   30   74
CONECT   31   32   43   75
CONECT   32   33   76   77
CONECT   33   34   34   39
CONECT   34   35   78
CONECT   35   36   36   79
CONECT   36   37   38
CONECT   37   80
CONECT   38   39   39   49
CONECT   39   40
CONECT   40   41   48
CONECT   41   42   81   82
CONECT   42   43   83   84
CONECT   43   44
CONECT   44   45   85   86
CONECT   45   46   47   87
CONECT   46   47   88   89
CONECT   47   90   91
CONECT   48   49   92
END

HMDB0255724
     RDKit          3D
Norbinaltorphimine
 92104  0  0  0  0  0  0  0  0999 V2000
    3.5659   -4.8041    0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -3.5235   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -3.3398   -1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043   -2.0482   -2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -0.9573   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -1.2076   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069   -2.4575    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -2.2423    1.9168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -0.9856    1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -1.2802    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.3269    1.3025 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4743    1.9938    1.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8970    0.4377   -1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    1.8652   -0.1382 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    3.2348    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    3.7372    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    5.1821    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1358    3.5288    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9949    3.0461    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    5.4341    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3959    5.7384    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3531    5.0123   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    1.3973    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    0.1568    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -0.6587    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769    0.8969    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5606    0.5263   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.6941   -3.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    0.3173   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5447   -1.2076   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0997   -0.2069   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3765   -2.7201   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171   -4.8510    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -5.9321    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908   -0.7772    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622   -1.4791    1.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    0.3827    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    1.1482    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1923    2.0556   -1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    1.3972    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9294   -3.5590   -0.8723 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

Not Available

Chemical Formula

C₄₀H₄₃N₃O₆

Average Molecular Weight

661.799

Monoisotopic Molecular Weight

661.315186117

IUPAC Name

9,33-bis(cyclopropylmethyl)-19,25-dioxa-9,22,33-triazaundecacyclo[24.9.1.1⁸,¹⁴.0¹,²⁴.0²,³².0⁴,²³.0⁵,²¹.0⁷,¹².0¹²,²⁰.0¹³,¹⁸.0³⁰,³⁶]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

OC1=C2OC3C4=C(CC5(O)C6CC(C=C1)=C2C35CCN6CC1CC1)C1=C(N4)C2OC3=C(O)C=CC4=C3C22CCN(CC3CC3)C(C4)C2(O)C1

InChI Identifier

InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2

InChI Key

APSUXPSYBJVPPS-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
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary alcohol
Tertiary amine
Tertiary aliphatic amine
1,2-aminoalcohol
Organoheterocyclic compound
Polyol
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organooxygen compound
Alcohol
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)

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	3.26	ALOGPS
logP	3.15	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	121.65 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	182.09 m³·mol⁻¹	ChemAxon
Polarizability	73.4 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]-	285.872	30932474
DeepCCS	[M+Na]+	260.108	30932474
AllCCS	[M+H]+	244.5	32859911
AllCCS	[M+H-H2O]+	244.3	32859911
AllCCS	[M+NH4]+	244.6	32859911
AllCCS	[M+Na]+	244.6	32859911
AllCCS	[M-H]-	200.3	32859911
AllCCS	[M+Na-2H]-	202.3	32859911
AllCCS	[M+HCOO]-	204.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norbinaltorphimine	OC1=C2OC3C4=C(CC5(O)C6CC(C=C1)=C2C35CCN6CC1CC1)C1=C(N4)C2OC3=C(O)C=CC4=C3C22CCN(CC3CC3)C(C4)C2(O)C1	4983.2	Standard polar	33892256
Norbinaltorphimine	OC1=C2OC3C4=C(CC5(O)C6CC(C=C1)=C2C35CCN6CC1CC1)C1=C(N4)C2OC3=C(O)C=CC4=C3C22CCN(CC3CC3)C(C4)C2(O)C1	3685.6	Standard non polar	33892256
Norbinaltorphimine	OC1=C2OC3C4=C(CC5(O)C6CC(C=C1)=C2C35CCN6CC1CC1)C1=C(N4)C2OC3=C(O)C=CC4=C3C22CCN(CC3CC3)C(C4)C2(O)C1	5756.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norbinaltorphimine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=C([NH]1)C1OC3=C4C(=CC=C3O)CC3N(CC5CC5)CCC41C3(O)C2	5421.6	Semi standard non polar	33892256
Norbinaltorphimine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=C([NH]1)C1OC3=C4C(=CC=C3O)CC3N(CC5CC5)CCC41C3(O)C2	5711.8	Standard non polar	33892256
Norbinaltorphimine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=C([NH]1)C1OC3=C4C(=CC=C3O)CC3N(CC5CC5)CCC41C3(O)C2	6844.9	Standard polar	33892256
Norbinaltorphimine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=C([NH]1)C1OC3=C4C(=CC=C3O)CC3N(CC5CC5)CCC41C3(O[Si](C)(C)C)C2	5242.2	Semi standard non polar	33892256
Norbinaltorphimine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=C([NH]1)C1OC3=C4C(=CC=C3O)CC3N(CC5CC5)CCC41C3(O[Si](C)(C)C)C2	5683.9	Standard non polar	33892256
Norbinaltorphimine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=C([NH]1)C1OC3=C4C(=CC=C3O)CC3N(CC5CC5)CCC41C3(O[Si](C)(C)C)C2	6648.6	Standard polar	33892256
Norbinaltorphimine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=C(C3OC4=C(O)C=CC5=C4C34CCN(CC3CC3)C(C5)C4(O)C2)N1[Si](C)(C)C	5316.1	Semi standard non polar	33892256
Norbinaltorphimine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=C(C3OC4=C(O)C=CC5=C4C34CCN(CC3CC3)C(C5)C4(O)C2)N1[Si](C)(C)C	5680.7	Standard non polar	33892256
Norbinaltorphimine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C)C2=C(C3OC4=C(O)C=CC5=C4C34CCN(CC3CC3)C(C5)C4(O)C2)N1[Si](C)(C)C	6630.8	Standard polar	33892256
Norbinaltorphimine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C(C)(C)C)C2=C([NH]1)C1OC3=C4C(=CC=C3O)CC3N(CC5CC5)CCC41C3(O)C2	5745.0	Semi standard non polar	33892256
Norbinaltorphimine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C(C)(C)C)C2=C([NH]1)C1OC3=C4C(=CC=C3O)CC3N(CC5CC5)CCC41C3(O)C2	6175.8	Standard non polar	33892256
Norbinaltorphimine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC45C2=C1OC4C1=C(CC35O[Si](C)(C)C(C)(C)C)C2=C([NH]1)C1OC3=C4C(=CC=C3O)CC3N(CC5CC5)CCC41C3(O)C2	6926.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbinaltorphimine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-04	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4533

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 Norbinaltorphimine (HMDB0255724)

MOL for HMDB0255724 (Norbinaltorphimine)

3D MOL for HMDB0255724 (Norbinaltorphimine)

3D SDF for HMDB0255724 (Norbinaltorphimine)

3D-SDF for HMDB0255724 (Norbinaltorphimine)

PDB for HMDB0255724 (Norbinaltorphimine)

3D PDB for HMDB0255724 (Norbinaltorphimine)

SMILES for HMDB0255724 (Norbinaltorphimine)

INCHI for HMDB0255724 (Norbinaltorphimine)

Structure for HMDB0255724 (Norbinaltorphimine)

3D Structure for HMDB0255724 (Norbinaltorphimine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra