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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-01 16:33:02 UTC

Update Date

2021-09-26 22:48:59 UTC

HMDB ID

HMDB0242555

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Manzamine A

Description

Manzamine A belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review a significant number of articles have been published on Manzamine A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Manzamine a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Manzamine 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


  Mrv1533004241508152D          

 41 48  0  0  0  0            999 V2000
    3.7916    1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -1.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    0.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    3.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    2.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -1.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0061   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -0.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173   -1.1614    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
  5  4  1  4  0  0  0
  5  6  2  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 21 29  2  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
  2 40  1  0  0  0  0
 30 40  1  0  0  0  0
 30 41  1  0  0  0  0
 11 41  1  0  0  0  0
M  END

HMDB0242555
     RDKit          3D
Manzamine A
 85 92  0  0  0  0  0  0  0  0999 V2000
    0.1337    2.1232    1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    0.8664    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    1.0006    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    0.0397   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   -0.5955   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -1.4772   -2.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -2.1023   -2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -1.8744   -2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -1.0086   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -0.3424   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    0.4368    0.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    0.2887    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    0.8666    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    0.5320    1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779   -0.3631    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964   -0.9388   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -0.5902   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.4009   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -0.3913   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.3809   -3.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -1.6978   -2.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -2.6695   -2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -3.9180   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -3.7822    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -3.6904    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -2.7738    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.8753    2.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -1.5205    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -0.0971    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -0.5414   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.2998   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    1.6304   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    2.2891   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    3.7763   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    4.7897   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    4.8902    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    4.1140    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    2.7821    2.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.7168    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.8655    0.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    0.6342    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    2.5940    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    1.8624   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.8129   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -2.3783   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    1.0512    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.5683    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708    0.9785    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0308   -0.6324    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -1.6390   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -1.5180   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.7353   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.6112   -3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -1.0142   -4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -2.3141   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -2.3329   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -3.0414   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -4.8080   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -4.0751   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -4.7205    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -2.9686    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -4.7099    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -3.4778    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -2.8615    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.3001    3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.0942    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -1.9926    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.0406    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    0.2321    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.0137   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -0.8441   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    1.5090   -2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.2087   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    2.0673   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    4.0863   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    5.7356   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    4.3737    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    5.9557    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    4.1017    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    4.7351    3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    2.4835    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442    2.9569    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    1.6671    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.7299    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.1214    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 29  2  1  0
 41 31  1  0
 41  2  1  0
 10  5  1  0
 17 12  1  0
 31 18  1  0
 40 33  1  0
 17  9  1  0
  1 42  1  0
  3 43  1  0
  7 44  1  0
  8 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  0
M  END


  Mrv1533004241508152D          

 41 48  0  0  0  0            999 V2000
    3.7916    1.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4671    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6886   -1.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116   -1.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    0.4820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242555

> <DATABASE_NAME>
hmdb

> <SMILES>
OC12CCC=CCCCCN3CCC(C(=C1)C1=NC=CC4=C1NC1=C4C=CC=C1)C1(CC4C=CCCCCN4C21)C3

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2

> <INCHI_KEY>
FUCSLKWLLSEMDQ-UHFFFAOYSA-N

> <FORMULA>
C36H44N4O

> <MOLECULAR_WEIGHT>
548.775

> <EXACT_MASS>
548.351512053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.912316513738986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
25-{9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-5,16,25-trien-13-ol

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
5.669546525052274

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.863823183189623

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.065875244645813

> <JCHEM_PKA_STRONGEST_BASIC>
11.29942035355784

> <JCHEM_POLAR_SURFACE_AREA>
55.39

> <JCHEM_REFRACTIVITY>
169.5743

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
25-{9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-5,16,25-trien-13-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242555
     RDKit          3D
Manzamine A
 85 92  0  0  0  0  0  0  0  0999 V2000
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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  O   UNK     0       7.078   3.376   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.812   1.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.339   1.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.716   1.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.616  -0.086   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.831  -1.611   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.314  -3.061   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.181  -4.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.694  -4.503   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.191  -4.164   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.019  -3.165   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.568  -2.648   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.291  -1.133   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.465  -0.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.188   1.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.361   2.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.738   1.897   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.564   0.900   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.114   1.417   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.163   2.932   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.010   3.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.054   5.469   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.060   6.532   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.303   8.028   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.781   8.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.895   7.399   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.532   5.903   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       3.401   4.631   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.461   3.412   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.915  -0.653   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.708  -2.008   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.037  -1.960   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.838  -3.275   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.335  -3.638   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.650  -2.837   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.013  -1.341   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.211  -0.025   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.715   0.338   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.400  -0.464   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       7.089   0.344   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.192  -2.168   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15    2                                                       
CONECT   17   15   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   17   21                                                  
CONECT   30   14   31   40   41                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   32   40                                                  
CONECT   40   39    2   30                                                  
CONECT   41   30   11                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   96    0
END

COMPND    HMDB0242555
HETATM    1  O1  UNL     1       0.134   2.123   1.731  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.152   0.866   1.136  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.157   1.001   0.005  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.270   0.040  -0.890  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.538  -0.595  -1.257  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.533  -1.477  -2.303  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.628  -2.102  -2.682  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.808  -1.874  -2.021  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.853  -1.009  -0.977  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.695  -0.342  -0.571  1.00  0.00           C  
HETATM   11  N2  UNL     1       4.002   0.437   0.488  1.00  0.00           N  
HETATM   12  C9  UNL     1       5.322   0.289   0.766  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.106   0.867   1.747  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.451   0.532   1.811  1.00  0.00           C  
HETATM   15  C12 UNL     1       7.978  -0.363   0.903  1.00  0.00           C  
HETATM   16  C13 UNL     1       7.196  -0.939  -0.074  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.860  -0.590  -0.118  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.007  -0.401  -1.489  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.109  -0.391  -2.970  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.274  -1.381  -3.278  1.00  0.00           C  
HETATM   21  N3  UNL     1      -1.956  -1.698  -2.061  1.00  0.00           N  
HETATM   22  C18 UNL     1      -2.958  -2.669  -2.151  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.638  -3.918  -1.331  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.980  -3.782   0.117  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.768  -3.690   1.030  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.981  -2.774   2.165  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.163  -1.875   2.628  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.182  -1.520   2.046  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.547  -0.097   2.182  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.399  -0.541  -1.330  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.167   0.300  -0.916  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.352   1.630  -1.626  1.00  0.00           C  
HETATM   33  C29 UNL     1      -2.331   2.289  -0.703  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.177   3.776  -0.873  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.655   4.790  -0.176  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.516   4.890   1.028  1.00  0.00           C  
HETATM   37  C33 UNL     1      -2.820   4.114   2.138  1.00  0.00           C  
HETATM   38  C34 UNL     1      -3.431   2.782   2.422  1.00  0.00           C  
HETATM   39  C35 UNL     1      -3.182   1.717   1.415  1.00  0.00           C  
HETATM   40  N4  UNL     1      -2.009   1.865   0.610  1.00  0.00           N  
HETATM   41  C36 UNL     1      -1.208   0.634   0.522  1.00  0.00           C  
HETATM   42  H1  UNL     1       1.002   2.594   1.664  1.00  0.00           H  
HETATM   43  H2  UNL     1       1.781   1.862  -0.136  1.00  0.00           H  
HETATM   44  H3  UNL     1       3.648  -2.813  -3.520  1.00  0.00           H  
HETATM   45  H4  UNL     1       5.729  -2.378  -2.316  1.00  0.00           H  
HETATM   46  H5  UNL     1       3.368   1.051   1.040  1.00  0.00           H  
HETATM   47  H6  UNL     1       5.694   1.568   2.458  1.00  0.00           H  
HETATM   48  H7  UNL     1       8.071   0.979   2.576  1.00  0.00           H  
HETATM   49  H8  UNL     1       9.031  -0.632   0.945  1.00  0.00           H  
HETATM   50  H9  UNL     1       7.549  -1.639  -0.805  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.051  -1.518  -1.206  1.00  0.00           H  
HETATM   52  H11 UNL     1       0.790  -0.735  -3.460  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.336   0.611  -3.401  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.893  -1.014  -4.095  1.00  0.00           H  
HETATM   55  H14 UNL     1      -0.767  -2.314  -3.606  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.989  -2.333  -1.872  1.00  0.00           H  
HETATM   57  H16 UNL     1      -3.058  -3.041  -3.212  1.00  0.00           H  
HETATM   58  H17 UNL     1      -3.105  -4.808  -1.805  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.537  -4.075  -1.416  1.00  0.00           H  
HETATM   60  H19 UNL     1      -3.546  -4.721   0.402  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.710  -2.969   0.283  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.580  -4.710   1.491  1.00  0.00           H  
HETATM   63  H22 UNL     1      -0.895  -3.478   0.408  1.00  0.00           H  
HETATM   64  H23 UNL     1      -2.956  -2.861   2.690  1.00  0.00           H  
HETATM   65  H24 UNL     1      -1.443  -1.300   3.524  1.00  0.00           H  
HETATM   66  H25 UNL     1       0.889  -2.094   2.730  1.00  0.00           H  
HETATM   67  H26 UNL     1       0.321  -1.993   1.081  1.00  0.00           H  
HETATM   68  H27 UNL     1       1.671  -0.041   2.290  1.00  0.00           H  
HETATM   69  H28 UNL     1       0.196   0.232   3.208  1.00  0.00           H  
HETATM   70  H29 UNL     1      -3.085   0.014  -1.969  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.891  -0.844  -0.409  1.00  0.00           H  
HETATM   72  H31 UNL     1      -1.883   1.509  -2.602  1.00  0.00           H  
HETATM   73  H32 UNL     1      -0.430   2.209  -1.691  1.00  0.00           H  
HETATM   74  H33 UNL     1      -3.387   2.067  -0.982  1.00  0.00           H  
HETATM   75  H34 UNL     1      -1.570   4.086  -1.711  1.00  0.00           H  
HETATM   76  H35 UNL     1      -2.345   5.736  -0.578  1.00  0.00           H  
HETATM   77  H36 UNL     1      -4.492   4.374   0.859  1.00  0.00           H  
HETATM   78  H37 UNL     1      -3.690   5.956   1.305  1.00  0.00           H  
HETATM   79  H38 UNL     1      -1.732   4.102   1.999  1.00  0.00           H  
HETATM   80  H39 UNL     1      -3.005   4.735   3.067  1.00  0.00           H  
HETATM   81  H40 UNL     1      -3.136   2.484   3.460  1.00  0.00           H  
HETATM   82  H41 UNL     1      -4.544   2.957   2.499  1.00  0.00           H  
HETATM   83  H42 UNL     1      -4.079   1.667   0.729  1.00  0.00           H  
HETATM   84  H43 UNL     1      -3.148   0.730   1.919  1.00  0.00           H  
HETATM   85  H44 UNL     1      -1.785  -0.121   1.071  1.00  0.00           H  
CONECT    1    2   42
CONECT    2    3   29   41
CONECT    3    4    4   43
CONECT    4    5   18
CONECT    5    6    6   10
CONECT    6    7
CONECT    7    8    8   44
CONECT    8    9   45
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12   46
CONECT   12   13   13   17
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   18   19   31   51
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   30
CONECT   22   23   56   57
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27   27   64
CONECT   27   28   65
CONECT   28   29   66   67
CONECT   29   68   69
CONECT   30   31   70   71
CONECT   31   32   41
CONECT   32   33   72   73
CONECT   33   34   40   74
CONECT   34   35   35   75
CONECT   35   36   76
CONECT   36   37   77   78
CONECT   37   38   79   80
CONECT   38   39   81   82
CONECT   39   40   83   84
CONECT   40   41
CONECT   41   85
END

HMDB0242555
     RDKit          3D
Manzamine A
 85 92  0  0  0  0  0  0  0  0999 V2000
    0.1337    2.1232    1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    0.8664    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    1.0006    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    0.0397   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   -0.5955   -1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333   -1.4772   -2.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -2.1023   -2.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -1.8744   -2.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -1.0086   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -0.3424   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    0.4368    0.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    0.2887    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    0.8666    1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4513    0.5320    1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9779   -0.3631    0.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964   -0.9388   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603   -0.5902   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -0.4009   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -0.3913   -2.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.3809   -3.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564   -1.6978   -2.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -2.6695   -2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -3.9180   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -3.7822    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -3.6904    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -2.7738    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.8753    2.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -1.5205    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -0.0971    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -0.5414   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.2998   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    1.6304   -1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    2.2891   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    3.7763   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    4.7897   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158    4.8902    1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200    4.1140    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    2.7821    2.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.7168    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.8655    0.6100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    0.6342    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022    2.5940    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    1.8624   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.8129   -3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -2.3783   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    1.0512    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.5683    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708    0.9785    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0308   -0.6324    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -1.6390   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -1.5180   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -0.7353   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3357    0.6112   -3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -1.0142   -4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -2.3141   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -2.3329   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -3.0414   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -4.8080   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -4.0751   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -4.7205    0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103   -2.9686    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805   -4.7099    1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -3.4778    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -2.8615    2.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.3001    3.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.0942    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -1.9926    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6709   -0.0406    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    0.2321    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.0137   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -0.8441   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833    1.5090   -2.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    2.2087   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868    2.0673   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704    4.0863   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    5.7356   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    4.3737    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    5.9557    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    4.1017    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    4.7351    3.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    2.4835    3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442    2.9569    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0787    1.6671    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.7299    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.1214    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 21 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 29  2  1  0
 41 31  1  0
 41  2  1  0
 10  5  1  0
 17 12  1  0
 31 18  1  0
 40 33  1  0
 17  9  1  0
  1 42  1  0
  3 43  1  0
  7 44  1  0
  8 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄N₄O

Average Molecular Weight

548.775

Monoisotopic Molecular Weight

548.351512053

IUPAC Name

25-{9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-5,16,25-trien-13-ol

Traditional Name

25-{9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.1²,²².0²,¹².0⁴,¹¹]heptacosa-5,16,25-trien-13-ol

CAS Registry Number

Not Available

SMILES

OC12CCC=CCCCCN3CCC(C(=C1)C1=NC=CC4=C1NC1=C4C=CC=C1)C1(CC4C=CCCCCN4C21)C3

InChI Identifier

InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2

InChI Key

FUCSLKWLLSEMDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
Azaspirodecane
Indole
Indole or derivatives
Piperidine
Pyridine
N-alkylpyrrolidine
Benzenoid
Tertiary alcohol
Pyrrolidine
Pyrrole
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Amine
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.99	ALOGPS
logP	5.67	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	11.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	55.39 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	169.57 m³·mol⁻¹	ChemAxon
Polarizability	63.91 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
DeepCCS	[M-2H]-	263.446	30932474
DeepCCS	[M+Na]+	238.87	30932474
AllCCS	[M+H]+	239.1	32859911
AllCCS	[M+H-H2O]+	237.6	32859911
AllCCS	[M+NH4]+	240.4	32859911
AllCCS	[M+Na]+	240.7	32859911
AllCCS	[M-H]-	230.5	32859911
AllCCS	[M+Na-2H]-	233.0	32859911
AllCCS	[M+HCOO]-	236.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.3596 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1954.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	176.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	217.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	249.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	470.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	398.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	537.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	917.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	378.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1072.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	324.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	703.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	244.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Manzamine A	OC12CCC=CCCCCN3CCC(C(=C1)C1=NC=CC4=C1NC1=C4C=CC=C1)C1(CC4C=CCCCCN4C21)C3	5570.3	Standard polar	33892256
Manzamine A	OC12CCC=CCCCCN3CCC(C(=C1)C1=NC=CC4=C1NC1=C4C=CC=C1)C1(CC4C=CCCCCN4C21)C3	4647.1	Standard non polar	33892256
Manzamine A	OC12CCC=CCCCCN3CCC(C(=C1)C1=NC=CC4=C1NC1=C4C=CC=C1)C1(CC4C=CCCCCN4C21)C3	4797.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Manzamine A,2TMS,isomer #1	C[Si](C)(C)OC12C=C(C3=NC=CC4=C3N([Si](C)(C)C)C3=CC=CC=C43)C3CCN(CCCCC=CCC1)CC31CC3C=CCCCCN3C21	4870.7	Semi standard non polar	33892256
Manzamine A,2TMS,isomer #1	C[Si](C)(C)OC12C=C(C3=NC=CC4=C3N([Si](C)(C)C)C3=CC=CC=C43)C3CCN(CCCCC=CCC1)CC31CC3C=CCCCCN3C21	4655.4	Standard non polar	33892256
Manzamine A,2TMS,isomer #1	C[Si](C)(C)OC12C=C(C3=NC=CC4=C3N([Si](C)(C)C)C3=CC=CC=C43)C3CCN(CCCCC=CCC1)CC31CC3C=CCCCCN3C21	6071.7	Standard polar	33892256
Manzamine A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC12C=C(C3=NC=CC4=C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C43)C3CCN(CCCCC=CCC1)CC31CC3C=CCCCCN3C21	5142.9	Semi standard non polar	33892256
Manzamine A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC12C=C(C3=NC=CC4=C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C43)C3CCN(CCCCC=CCC1)CC31CC3C=CCCCCN3C21	5102.9	Standard non polar	33892256
Manzamine A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC12C=C(C3=NC=CC4=C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C43)C3CCN(CCCCC=CCC1)CC31CC3C=CCCCCN3C21	6200.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2937020

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3705474

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 Manzamine A (HMDB0242555)

MOL for HMDB0242555 (Manzamine A)

3D MOL for HMDB0242555 (Manzamine A)

3D SDF for HMDB0242555 (Manzamine A)

3D-SDF for HMDB0242555 (Manzamine A)

PDB for HMDB0242555 (Manzamine A)

3D PDB for HMDB0242555 (Manzamine A)

SMILES for HMDB0242555 (Manzamine A)

INCHI for HMDB0242555 (Manzamine A)

Structure for HMDB0242555 (Manzamine A)

3D Structure for HMDB0242555 (Manzamine A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized