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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-06 20:34:26 UTC

Update Date

2021-09-26 22:50:13 UTC

HMDB ID

HMDB0242626

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Michellamine A

Description

Michellamine A belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond. Based on a literature review very few articles have been published on Michellamine A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Michellamine a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Michellamine A 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

  Mrv1533004161502512D          

 56 63  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3 14  2  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 24 31  2  0  0  0  0
 17 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 43 56  1  0  0  0  0
 49 56  2  0  0  0  0
M  END

HMDB0242738
     RDKit          3D
Michellamine B
104111  0  0  0  0  0  0  0  0999 V2000
   -2.2852   -4.3578   -4.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -3.6685   -3.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -3.0098   -2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.0813   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246   -2.3806   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139   -2.4916   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -1.5676   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -1.4767   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -0.6612    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0509    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763   -0.5095    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -1.7517    2.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    0.1452    3.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    1.3918    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    1.9453    4.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    1.9770    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    1.2845    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.8388   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    3.3182   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    4.0777    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    3.6938    0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200    3.2851    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270    4.3659    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -0.5893    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -1.2764   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -1.2480   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -0.1631   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -0.2171   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.8995   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    1.1425   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.2944   -3.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    2.1677   -2.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    3.0225   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    4.0368   -2.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    2.7859   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    1.7349   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    1.6069    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    1.8622    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756    0.5932    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    2.8123    1.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    3.6230    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    4.6547    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.3838   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -1.4101   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384   -2.5784   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -2.6086   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -3.6878    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -3.6532    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -4.7527    0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -5.9329    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.5039   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.4480   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -3.4581    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -2.0845   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -2.7837   -2.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -2.1713   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -3.7127   -4.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -5.0446   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -5.1016   -4.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4755   -3.7439   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -1.6129   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339   -2.5602   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5175   -3.4382   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878   -1.0241    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -2.2104    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047   -0.2842    4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681    2.8211    3.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    1.3858   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.6688   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    3.6367   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    3.8414   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    5.1657    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    3.8933    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    3.3944   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    3.1335    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    5.1986    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    4.8931    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    4.0442    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.0500    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.7532   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.4502   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    2.3727   -3.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    4.7310   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.6213    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    2.3487    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    2.2322    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.2539    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -0.2176    2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    0.8892    3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135    2.4639    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    4.1277   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    4.4508    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    4.5823    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    5.6886    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -0.5315   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287   -1.5878   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -3.2023    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -3.1159   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -4.6018    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -6.1614    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -5.7213    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -6.7743    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -4.3539    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -2.7945   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

  Mrv1533004161502512D          

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M  END
> <DATABASE_ID>
HMDB0242626

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C)=CC2=C(C=C(C(O)=C12)C1=C(O)C2=C(OC)C=C(C)C=C2C(=C1)C1=C(O)C=C(O)C2=C1CC(C)NC2C)C1=C(O)C=C(O)C2=C1CC(C)NC2C

> <INCHI_IDENTIFIER>
InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3

> <INCHI_KEY>
GMLBVLXDRNJFGR-UHFFFAOYSA-N

> <FORMULA>
C46H48N2O8

> <MOLECULAR_WEIGHT>
756.896

> <EXACT_MASS>
756.341066514

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
84.82237362865484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{3-[4-(6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
6.057981887355343

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.294211612442902

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.826143265977665

> <JCHEM_PKA_STRONGEST_BASIC>
10.750398725996824

> <JCHEM_POLAR_SURFACE_AREA>
163.9

> <JCHEM_REFRACTIVITY>
220.05160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{3-[4-(6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242738
     RDKit          3D
Michellamine B
104111  0  0  0  0  0  0  0  0999 V2000
   -2.2852   -4.3578   -4.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -3.6685   -3.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7246   -2.3806   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139   -2.4916   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -1.5676   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9349    0.0509    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763   -0.5095    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1396   -2.2104    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047   -0.2842    4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681    2.8211    3.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    1.3858   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.6688   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    3.6367   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    3.8414   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    5.1657    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    3.8933    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    3.3944   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    3.1335    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    5.1986    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    4.8931    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    4.0442    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.0500    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.7532   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.4502   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    2.3727   -3.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    4.7310   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.6213    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    2.3487    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    2.2322    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.2539    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -0.2176    2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    0.8892    3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135    2.4639    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    4.1277   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    4.4508    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    4.5823    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    5.6886    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -0.5315   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287   -1.5878   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -3.2023    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -3.1159   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -4.6018    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -6.1614    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -5.7213    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -6.7743    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -4.3539    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -2.7945   -2.3444 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
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 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
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 49 50  1  0
 48 51  1  0
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 25 54  1  0
 54 55  1  0
 54 56  2  0
 56  3  1  0
 56  8  1  0
 17 10  1  0
 52 26  1  0
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  1 57  1  0
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 50100  1  0
 50101  1  0
 50102  1  0
 53103  1  0
 55104  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.337  -9.240   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3    8                                                  
CONECT   15   11   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   18   24                                                  
CONECT   32   17   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   32   41                                                  
CONECT   41   40   15   42                                                  
CONECT   42   41                                                            
CONECT   43    9   44   56                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   56                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   43   49                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

COMPND    HMDB0242626
HETATM    1  C1  UNL     1       0.423   4.429  -4.936  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.109   3.351  -4.108  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.105   3.028  -3.569  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.200   3.850  -3.854  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.451   3.598  -3.355  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.585   4.515  -3.696  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.633   2.494  -2.545  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.540   1.679  -2.264  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.774   0.591  -1.461  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.082   0.322  -0.910  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.004  -0.404  -1.631  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.767  -0.847  -2.913  1.00  0.00           O  
HETATM   13  C11 UNL     1      -6.222  -0.704  -1.046  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.493  -0.279   0.229  1.00  0.00           C  
HETATM   15  O3  UNL     1      -7.720  -0.590   0.792  1.00  0.00           O  
HETATM   16  C13 UNL     1      -5.581   0.455   0.979  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.378   0.735   0.366  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.371   1.501   1.131  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.496   0.975   2.572  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.270  -0.505   2.556  1.00  0.00           C  
HETATM   21  N1  UNL     1      -4.776   1.341   3.120  1.00  0.00           N  
HETATM   22  C18 UNL     1      -5.904   0.866   2.359  1.00  0.00           C  
HETATM   23  C19 UNL     1      -7.113   1.755   2.448  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.689  -0.252  -1.166  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.435  -0.039  -1.635  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.716  -0.890  -1.295  1.00  0.00           C  
HETATM   27  C23 UNL     1       1.823  -0.272  -0.796  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.903  -1.024  -0.404  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.118  -0.511   0.202  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.235  -0.365  -0.592  1.00  0.00           C  
HETATM   31  O4  UNL     1       5.247  -0.718  -1.932  1.00  0.00           O  
HETATM   32  C27 UNL     1       6.395   0.146  -0.070  1.00  0.00           C  
HETATM   33  C28 UNL     1       6.428   0.526   1.307  1.00  0.00           C  
HETATM   34  O5  UNL     1       7.583   1.020   1.787  1.00  0.00           O  
HETATM   35  C29 UNL     1       5.327   0.383   2.076  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.146  -0.150   1.512  1.00  0.00           C  
HETATM   37  C31 UNL     1       3.006  -0.284   2.455  1.00  0.00           C  
HETATM   38  C32 UNL     1       2.878   0.896   3.402  1.00  0.00           C  
HETATM   39  C33 UNL     1       2.550   0.463   4.818  1.00  0.00           C  
HETATM   40  N2  UNL     1       4.051   1.719   3.467  1.00  0.00           N  
HETATM   41  C34 UNL     1       5.195   0.752   3.484  1.00  0.00           C  
HETATM   42  C35 UNL     1       6.286   1.474   4.163  1.00  0.00           C  
HETATM   43  C36 UNL     1       2.849  -2.394  -0.525  1.00  0.00           C  
HETATM   44  C37 UNL     1       3.908  -3.238  -0.182  1.00  0.00           C  
HETATM   45  C38 UNL     1       3.908  -4.587  -0.314  1.00  0.00           C  
HETATM   46  C39 UNL     1       5.054  -5.467   0.044  1.00  0.00           C  
HETATM   47  C40 UNL     1       2.744  -5.157  -0.836  1.00  0.00           C  
HETATM   48  C41 UNL     1       1.662  -4.397  -1.194  1.00  0.00           C  
HETATM   49  O6  UNL     1       0.501  -4.930  -1.707  1.00  0.00           O  
HETATM   50  C42 UNL     1       0.372  -6.319  -1.893  1.00  0.00           C  
HETATM   51  C43 UNL     1       1.724  -3.036  -1.037  1.00  0.00           C  
HETATM   52  C44 UNL     1       0.628  -2.257  -1.432  1.00  0.00           C  
HETATM   53  O7  UNL     1      -0.478  -2.888  -1.939  1.00  0.00           O  
HETATM   54  C45 UNL     1      -0.200   1.073  -2.456  1.00  0.00           C  
HETATM   55  O8  UNL     1       1.058   1.268  -2.912  1.00  0.00           O  
HETATM   56  C46 UNL     1      -1.266   1.928  -2.766  1.00  0.00           C  
HETATM   57  H1  UNL     1       1.517   4.696  -4.866  1.00  0.00           H  
HETATM   58  H2  UNL     1       0.236   4.189  -6.020  1.00  0.00           H  
HETATM   59  H3  UNL     1      -0.125   5.358  -4.684  1.00  0.00           H  
HETATM   60  H4  UNL     1      -2.048   4.709  -4.492  1.00  0.00           H  
HETATM   61  H5  UNL     1      -4.137   5.485  -4.037  1.00  0.00           H  
HETATM   62  H6  UNL     1      -5.158   4.008  -4.506  1.00  0.00           H  
HETATM   63  H7  UNL     1      -5.202   4.742  -2.821  1.00  0.00           H  
HETATM   64  H8  UNL     1      -4.623   2.311  -2.161  1.00  0.00           H  
HETATM   65  H9  UNL     1      -3.914  -0.684  -3.429  1.00  0.00           H  
HETATM   66  H10 UNL     1      -6.968  -1.286  -1.606  1.00  0.00           H  
HETATM   67  H11 UNL     1      -8.431  -1.125   0.311  1.00  0.00           H  
HETATM   68  H12 UNL     1      -3.539   2.584   1.102  1.00  0.00           H  
HETATM   69  H13 UNL     1      -2.329   1.323   0.828  1.00  0.00           H  
HETATM   70  H14 UNL     1      -2.724   1.450   3.174  1.00  0.00           H  
HETATM   71  H15 UNL     1      -4.266  -1.004   2.443  1.00  0.00           H  
HETATM   72  H16 UNL     1      -2.742  -0.906   3.444  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.604  -0.813   1.696  1.00  0.00           H  
HETATM   74  H18 UNL     1      -4.794   2.375   3.227  1.00  0.00           H  
HETATM   75  H19 UNL     1      -6.215  -0.097   2.883  1.00  0.00           H  
HETATM   76  H20 UNL     1      -7.282   2.324   1.524  1.00  0.00           H  
HETATM   77  H21 UNL     1      -8.048   1.193   2.757  1.00  0.00           H  
HETATM   78  H22 UNL     1      -6.959   2.477   3.310  1.00  0.00           H  
HETATM   79  H23 UNL     1      -1.881  -1.104  -0.522  1.00  0.00           H  
HETATM   80  H24 UNL     1       1.899   0.822  -0.688  1.00  0.00           H  
HETATM   81  H25 UNL     1       4.554  -0.954  -2.558  1.00  0.00           H  
HETATM   82  H26 UNL     1       7.291   0.278  -0.658  1.00  0.00           H  
HETATM   83  H27 UNL     1       8.093   1.392   2.460  1.00  0.00           H  
HETATM   84  H28 UNL     1       3.318  -1.136   3.127  1.00  0.00           H  
HETATM   85  H29 UNL     1       2.029  -0.428   2.016  1.00  0.00           H  
HETATM   86  H30 UNL     1       2.041   1.568   3.105  1.00  0.00           H  
HETATM   87  H31 UNL     1       2.351  -0.626   4.796  1.00  0.00           H  
HETATM   88  H32 UNL     1       1.639   0.963   5.219  1.00  0.00           H  
HETATM   89  H33 UNL     1       3.389   0.642   5.534  1.00  0.00           H  
HETATM   90  H34 UNL     1       4.205   2.307   2.616  1.00  0.00           H  
HETATM   91  H35 UNL     1       4.898  -0.111   4.132  1.00  0.00           H  
HETATM   92  H36 UNL     1       7.159   0.883   4.491  1.00  0.00           H  
HETATM   93  H37 UNL     1       5.821   1.766   5.184  1.00  0.00           H  
HETATM   94  H38 UNL     1       6.507   2.468   3.744  1.00  0.00           H  
HETATM   95  H39 UNL     1       4.810  -2.740   0.224  1.00  0.00           H  
HETATM   96  H40 UNL     1       6.007  -4.886  -0.126  1.00  0.00           H  
HETATM   97  H41 UNL     1       4.942  -5.792   1.094  1.00  0.00           H  
HETATM   98  H42 UNL     1       5.072  -6.351  -0.655  1.00  0.00           H  
HETATM   99  H43 UNL     1       2.666  -6.240  -0.974  1.00  0.00           H  
HETATM  100  H44 UNL     1      -0.561  -6.563  -2.449  1.00  0.00           H  
HETATM  101  H45 UNL     1       0.404  -6.807  -0.901  1.00  0.00           H  
HETATM  102  H46 UNL     1       1.277  -6.721  -2.437  1.00  0.00           H  
HETATM  103  H47 UNL     1      -1.325  -2.499  -2.285  1.00  0.00           H  
HETATM  104  H48 UNL     1       1.455   1.931  -3.463  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4    4   56
CONECT    4    5   60
CONECT    5    6    7    7
CONECT    6   61   62   63
CONECT    7    8   64
CONECT    8    9    9   56
CONECT    9   10   24
CONECT   10   11   11   17
CONECT   11   12   13
CONECT   12   65
CONECT   13   14   14   66
CONECT   14   15   16
CONECT   15   67
CONECT   16   17   17   22
CONECT   17   18
CONECT   18   19   68   69
CONECT   19   20   21   70
CONECT   20   71   72   73
CONECT   21   22   74
CONECT   22   23   75
CONECT   23   76   77   78
CONECT   24   25   25   79
CONECT   25   26   54
CONECT   26   27   27   52
CONECT   27   28   80
CONECT   28   29   43   43
CONECT   29   30   30   36
CONECT   30   31   32
CONECT   31   81
CONECT   32   33   33   82
CONECT   33   34   35
CONECT   34   83
CONECT   35   36   36   41
CONECT   36   37
CONECT   37   38   84   85
CONECT   38   39   40   86
CONECT   39   87   88   89
CONECT   40   41   90
CONECT   41   42   91
CONECT   42   92   93   94
CONECT   43   44   51
CONECT   44   45   45   95
CONECT   45   46   47
CONECT   46   96   97   98
CONECT   47   48   48   99
CONECT   48   49   51
CONECT   49   50
CONECT   50  100  101  102
CONECT   51   52   52
CONECT   52   53
CONECT   53  103
CONECT   54   55   56   56
CONECT   55  104
END

HMDB0242738
     RDKit          3D
Michellamine B
104111  0  0  0  0  0  0  0  0999 V2000
   -2.2852   -4.3578   -4.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9422   -3.6685   -3.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994   -3.0098   -2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -3.0813   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246   -2.3806   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2139   -2.4916   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -1.5676   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -1.4767   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -0.6612    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    0.0509    1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763   -0.5095    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -1.7517    2.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335    0.1452    3.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613    1.3918    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5115    1.9453    4.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371    1.9770    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    1.2845    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    1.8388   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283    3.3182   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    4.0777    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492    3.6938    0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9200    3.2851    1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6270    4.3659    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -0.5893    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -1.2764   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -1.2480   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -0.1631   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -0.2171   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.8995   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    1.1425   -2.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.2944   -3.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    2.1677   -2.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    3.0225   -1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    4.0368   -2.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    2.7859   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    1.7349   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    1.6069    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    1.8622    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7756    0.5932    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    2.8123    1.5317 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    3.6230    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    4.6547    0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.3838   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -1.4101   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3384   -2.5784   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8282   -2.6086   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -3.6878    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -3.6532    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -4.7527    0.6910 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -5.9329    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -2.5039   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -2.4480   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -3.4581    0.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -2.0845   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -2.7837   -2.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -2.1713   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -3.7127   -4.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723   -5.0446   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -5.1016   -4.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4755   -3.7439   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6960   -1.6129   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5339   -2.5602   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5175   -3.4382   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878   -1.0241    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396   -2.2104    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4047   -0.2842    4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9681    2.8211    3.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803    1.3858   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    1.6688   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    3.6367   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    3.8414   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    5.1657    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    3.8933    1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3668    3.3944   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    3.1335    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177    5.1986    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    4.8931    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    4.0442    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    0.0500    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    0.7532   -1.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.4502   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9281    2.3727   -3.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    4.7310   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.6213    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    2.3487    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    2.2322    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.2539    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -0.2176    2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5565    0.8892    3.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135    2.4639    1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137    4.1277   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    4.4508    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549    4.5823    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    5.6886    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -0.5315   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287   -1.5878   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -3.2023    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -3.1159   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -4.6018    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8799   -6.1614    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861   -5.7213    2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4709   -6.7743    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -4.3539    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -2.7945   -2.3444 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 28 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  2  0
 52 53  1  0
 25 54  1  0
 54 55  1  0
 54 56  2  0
 56  3  1  0
 56  8  1  0
 17 10  1  0
 52 26  1  0
 22 16  1  0
 36 29  1  0
 51 43  1  0
 41 35  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  6 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
 12 65  1  0
 13 66  1  0
 15 67  1  0
 18 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 27 80  1  0
 31 81  1  0
 32 82  1  0
 34 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  0
 50100  1  0
 50101  1  0
 50102  1  0
 53103  1  0
 55104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Michellamine b	HMDB
Michellamine C	HMDB

Chemical Formula

C₄₆H₄₈N₂O₈

Average Molecular Weight

756.896

Monoisotopic Molecular Weight

756.341066514

IUPAC Name

5-{3-[4-(6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl}-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=CC2=C(C=C(C(O)=C12)C1=C(O)C2=C(OC)C=C(C)C=C2C(=C1)C1=C(O)C=C(O)C2=C1CC(C)NC2C)C1=C(O)C=C(O)C2=C1CC(C)NC2C

InChI Identifier

InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3

InChI Key

GMLBVLXDRNJFGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthylisoquinolines. These are polycyclic aromatic compounds containing a naphthalene moiety linked to an isoquinoline through a CC or CN single bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Naphthylisoquinolines

Direct Parent

Naphthylisoquinolines

Alternative Parents

Substituents

Naphthylisoquinoline
Biphenol
1-naphthol
Naphthalene
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Secondary aliphatic amine
Ether
Azacycle
Secondary amine
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
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	5.24	ALOGPS
logP	6.06	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	10.75	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	163.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	220.05 m³·mol⁻¹	ChemAxon
Polarizability	84.82 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	272.5	32859911
AllCCS	[M+H-H2O]+	271.8	32859911
AllCCS	[M+NH4]+	273.1	32859911
AllCCS	[M+Na]+	273.3	32859911
AllCCS	[M-H]-	267.3	32859911
AllCCS	[M+Na-2H]-	271.2	32859911
AllCCS	[M+HCOO]-	275.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Michellamine A,1TMS,isomer #1	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O[Si](C)(C)C)C(O)=C12	6843.4	Semi standard non polar	33892256
Michellamine A,1TMS,isomer #1	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O[Si](C)(C)C)C(O)=C12	6071.1	Standard non polar	33892256
Michellamine A,1TMS,isomer #1	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O[Si](C)(C)C)C(O)=C12	8275.0	Standard polar	33892256
Michellamine A,1TMS,isomer #2	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O[Si](C)(C)C)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6834.2	Semi standard non polar	33892256
Michellamine A,1TMS,isomer #2	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O[Si](C)(C)C)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6046.6	Standard non polar	33892256
Michellamine A,1TMS,isomer #2	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O[Si](C)(C)C)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	8260.4	Standard polar	33892256
Michellamine A,1TMS,isomer #3	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O[Si](C)(C)C)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6816.4	Semi standard non polar	33892256
Michellamine A,1TMS,isomer #3	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O[Si](C)(C)C)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	5968.8	Standard non polar	33892256
Michellamine A,1TMS,isomer #3	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O[Si](C)(C)C)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	8187.2	Standard polar	33892256
Michellamine A,1TMS,isomer #4	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)N([Si](C)(C)C)C5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6778.1	Semi standard non polar	33892256
Michellamine A,1TMS,isomer #4	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)N([Si](C)(C)C)C5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6193.7	Standard non polar	33892256
Michellamine A,1TMS,isomer #4	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)N([Si](C)(C)C)C5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	8372.2	Standard polar	33892256
Michellamine A,1TBDMS,isomer #1	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O[Si](C)(C)C(C)(C)C)C(O)=C12	7004.8	Semi standard non polar	33892256
Michellamine A,1TBDMS,isomer #1	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O[Si](C)(C)C(C)(C)C)C(O)=C12	6207.1	Standard non polar	33892256
Michellamine A,1TBDMS,isomer #1	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O[Si](C)(C)C(C)(C)C)C(O)=C12	8200.9	Standard polar	33892256
Michellamine A,1TBDMS,isomer #2	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6992.3	Semi standard non polar	33892256
Michellamine A,1TBDMS,isomer #2	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6188.8	Standard non polar	33892256
Michellamine A,1TBDMS,isomer #2	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	8194.6	Standard polar	33892256
Michellamine A,1TBDMS,isomer #3	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6983.2	Semi standard non polar	33892256
Michellamine A,1TBDMS,isomer #3	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6121.8	Standard non polar	33892256
Michellamine A,1TBDMS,isomer #3	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C5=C4CC(C)NC5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	8128.7	Standard polar	33892256
Michellamine A,1TBDMS,isomer #4	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)N([Si](C)(C)C(C)(C)C)C5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6950.1	Semi standard non polar	33892256
Michellamine A,1TBDMS,isomer #4	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)N([Si](C)(C)C(C)(C)C)C5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	6312.6	Standard non polar	33892256
Michellamine A,1TBDMS,isomer #4	COC1=CC(C)=CC2=C(C3=C(O)C=C(O)C4=C3CC(C)NC4C)C=C(C3=CC(C4=C(O)C=C(O)C5=C4CC(C)N([Si](C)(C)C(C)(C)C)C5C)=C4C=C(C)C=C(OC)C4=C3O)C(O)=C12	8290.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Michellamine A 10V, Positive-QTOF	splash10-0a4i-0000000900-24a99f42f2329f7015b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Michellamine A 20V, Positive-QTOF	splash10-0a4i-0000002900-a1574da472e36980d387	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Michellamine A 40V, Positive-QTOF	splash10-0a6r-0000002900-afaaab1e04a2a5877b28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Michellamine A 10V, Negative-QTOF	splash10-0a4i-0000000900-d60f23940a57d68917b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Michellamine A 20V, Negative-QTOF	splash10-0a4i-0000000900-4fbb38466319875b45fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Michellamine A 40V, Negative-QTOF	splash10-059i-0000000900-9198d6ca5a50b4df1846	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

C00025322

Chemspider ID

4041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4185

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 Michellamine A (HMDB0242626)

MOL for HMDB0242626 (Michellamine A)

3D MOL for HMDB0242626 (Michellamine A)

3D SDF for HMDB0242626 (Michellamine A)

3D-SDF for HMDB0242626 (Michellamine A)

PDB for HMDB0242626 (Michellamine A)

3D PDB for HMDB0242626 (Michellamine A)

SMILES for HMDB0242626 (Michellamine A)

INCHI for HMDB0242626 (Michellamine A)

Structure for HMDB0242626 (Michellamine A)

3D Structure for HMDB0242626 (Michellamine A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra