NP-MRD: Showing NP-Card for Microcystin-LA (NP0137524)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-05-30 16:55:02 UTC

Updated at

2022-05-30 16:55:02 UTC

NP-MRD ID

NP0137524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microcystin-LA

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305302218552D          

 78 79  0  0  1  0            999 V2000
   -8.3467    2.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574    3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    4.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6719    4.1558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7545    4.9767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8186    3.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6361    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0265    2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9945    3.9757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5727    3.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4164    4.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8145    4.3534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9259    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2736    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6895    5.4832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5781    4.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3417    4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8008    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1485    6.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5644    6.6129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6757    7.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0234    7.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4393    7.7427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2029    8.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0916    7.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8552    7.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5075    7.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9665    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5506    8.5602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8984    9.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1348    8.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0097    9.8827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1210   10.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7733   10.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3574   10.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5938   10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9416   10.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4825    9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7133    8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7189    8.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0666    9.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6076    8.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2598    7.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8440    7.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7326    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9690    6.6863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2054    6.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8577    5.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418    6.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9828    4.7391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3360    5.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126    4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3168    7.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5532    6.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4281    8.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4531    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2167    6.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8435    5.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    3.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    2.5058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8140    3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    1.6808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0995    2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995   -1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  4  0  0  0
 50 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  1  0  0  0
 47 55  1  6  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 19 58  1  1  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  6  0  0  0
 65 68  1  0  0  0  0
 68 69  1  1  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 71 76  1  0  0  0  0
 68 77  1  1  0  0  0
 77 78  1  0  0  0  0
M  END

     RDKit          3D

132133  0  0  0  0  0  0  0  0999 V2000
   -3.4125   -3.6096    3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663   -3.3486    1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -1.9167    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.1337    1.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -1.4789    0.8557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1826   -1.0717    0.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0737   -2.2231   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763   -0.2297   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4954   -0.9301   -2.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022    0.9853   -0.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8691    2.0562   -0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2720    2.4289    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2445    2.4820   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9033    3.4631   -1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6266    2.8144   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    2.0384    1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5085    1.2932    2.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    2.6622    1.3467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    3.4839    0.3295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0114    4.7887    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    5.6907   -0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478    5.0255    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    3.7008    0.8260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9255    4.9384    1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    4.0085   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    5.2452   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    3.2821   -0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622    2.0394   -0.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6377    1.7037    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661    0.8886   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.9018   -0.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    0.0066   -1.6014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354   -0.5024   -2.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8583    0.3419   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    0.5474   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -0.0123    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -1.2674    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    0.6455    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.2287    1.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7640    1.2916    2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1045    0.1262    0.9775 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5650    1.4701    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9475    1.3822   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1784    1.0747   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549    1.0005   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5342    1.2246   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3451    1.5321    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0514    1.6012    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -0.8224   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0310   -1.8209    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -1.9937   -1.8448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2446   -2.6331   -3.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -2.4143   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -1.6024    0.4810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -3.3295   -0.6817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -4.3617   -1.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2588   -5.6642   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -6.6238   -2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -5.8436   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -4.7032   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -3.9080   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -4.4695   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0409   -5.0243   -1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686   -4.4244    1.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0625   -5.5572    1.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -2.8370    3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -4.6526    3.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.9691    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -0.4602    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3123   -2.9414    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4669   -2.6796   -1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9381   -1.7453   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7633   -0.6516   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644    2.9816   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6504    1.7490    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2712    3.4435    0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3476    1.4803   -1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8057    4.0646   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6096    2.9858   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1278    4.2033   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9578    3.8417   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3818    2.0901   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6119    2.8512    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9692    1.6981    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    2.9829   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1380    4.5226    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    2.8814    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    5.8692    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760    5.0007    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368    4.8022    2.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    5.5910   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.1405   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    2.5734    1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    1.0005    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    1.0871    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    1.0147   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -0.4243   -3.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669    1.2754   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    1.5600   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297   -1.7813    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   -1.1153    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -1.9961    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9918    1.6041   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -0.7498    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849    0.8512    3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052    2.1826    2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    1.4601    2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618   -0.1425    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9036    1.7877   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5122    2.2563    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    0.8953   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136    0.7620   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530    1.1645   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2079    1.7071    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    1.8456    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -1.3024    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0644   -2.5514   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7454   -2.3083    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -2.4297   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343   -2.2734   -3.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -3.6953   -3.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.1438   -3.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -2.0423    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -4.1810   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -4.9975   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -5.7735   -0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -4.4255    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512   -3.9921   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -2.8301   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426   -5.5707    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690   -6.5332    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9971   -5.4852    2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  2  0
 34 33  1  0
 33 32  1  0
 32 30  2  0
 30 31  1  0
 30 28  1  0
 28 29  1  0
 28 27  1  0
 27 25  2  0
 25 26  1  0
 25 23  1  0
 23 24  1  0
 23 19  1  0
 19 18  1  0
 18 16  2  0
 16 17  1  0
 16 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  2  0
  2 64  1  0
 64 65  1  0
 64 62  1  0
 62 63  2  0
 62 61  1  0
 61 60  1  0
 60 56  1  0
 56 55  1  0
 55 53  2  0
 53 54  1  0
 53 51  1  0
 51 52  1  0
 56 57  1  0
 57 59  1  0
 57 58  2  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 41 49  1  0
 49 50  1  0
 51 33  1  0
 48 43  1  0
 35 99  1  0
 34 98  1  0
 33 97  1  6
 31 96  1  0
 28 92  1  6
 29 93  1  0
 29 94  1  0
 29 95  1  0
 26 91  1  0
 23 87  1  1
 24 88  1  0
 24 89  1  0
 24 90  1  0
 19 85  1  6
 17 84  1  0
 11 74  1  6
 12 75  1  0
 12 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 14 80  1  0
 15 81  1  0
 15 82  1  0
 15 83  1  0
  9 73  1  0
  6 69  1  1
  7 70  1  0
  7 71  1  0
  7 72  1  0
  4 68  1  0
  1 66  1  0
  1 67  1  0
 65130  1  0
 65131  1  0
 65132  1  0
 61128  1  0
 61129  1  0
 60126  1  0
 60127  1  0
 56124  1  6
 54123  1  0
 51119  1  1
 52120  1  0
 52121  1  0
 52122  1  0
 59125  1  0
 22 86  1  0
 37100  1  0
 37101  1  0
 37102  1  0
 38103  1  0
 39104  1  1
 40105  1  0
 40106  1  0
 40107  1  0
 41108  1  1
 42109  1  0
 42110  1  0
 44111  1  0
 45112  1  0
 46113  1  0
 47114  1  0
 48115  1  0
 50116  1  0
 50117  1  0
 50118  1  0
M  END


  Mrv1652305302218552D          

 78 79  0  0  1  0            999 V2000
   -8.3467    2.1909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9574    3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    4.1558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6719    4.1558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7545    4.9767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8186    3.3440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6361    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0265    2.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9945    3.9757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5727    3.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4164    4.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8145    4.3534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9259    5.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2736    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6895    5.4832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5781    4.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3417    4.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8008    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1485    6.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5644    6.6129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6757    7.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0234    7.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4393    7.7427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2029    8.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0916    7.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8552    7.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5075    7.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9665    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5506    8.5602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8984    9.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1348    8.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0097    9.8827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1210   10.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7733   10.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3574   10.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5938   10.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9416   10.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4825    9.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7133    8.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7189    8.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0666    9.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6076    8.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2598    7.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8440    7.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7326    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9690    6.6863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2054    6.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8577    5.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941    5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418    6.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9828    4.7391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3360    5.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2126    4.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3168    7.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5532    6.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4281    8.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4531    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2167    6.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8435    5.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2430    1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    3.7433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    2.5058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8140    3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    2.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    1.6808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0995    2.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995   -1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8140    0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    1.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5285    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  4  0  0  0
 50 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  1  0  0  0
 47 55  1  6  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 19 58  1  1  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  6  0  0  0
 65 68  1  0  0  0  0
 68 69  1  1  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 71 76  1  0  0  0  0
 68 77  1  1  0  0  0
 77 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C([H])[C@]1([H])N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)[C@@]([H])(N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(C)N=C(O)C(=C)N(C)C(=O)CC[C@@]([H])(N=C(O)[C@@]1([H])C)C(O)=O)C(O)=O)C(\C)=C(/[H])[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17?,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1

> <INCHI_KEY>
DIAQQISRBBDJIM-RZYJKDHBSA-N

> <FORMULA>
C46H67N7O12

> <MOLECULAR_WEIGHT>
910.079

> <EXACT_MASS>
909.484770625

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
96.93010553043533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <JCHEM_LOGP>
6.391976056999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4822065659837693

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.045620025562025

> <JCHEM_POLAR_SURFACE_AREA>
299.68

> <JCHEM_REFRACTIVITY>
243.27890000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,15,19-pentamethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-22         0                                  
HETATM    1  H   UNK     0     -15.580   4.090   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0     -14.854   5.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.854   6.988   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0     -13.520   7.758   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0     -16.188   7.758   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0     -16.342   9.290   0.000  0.00  0.00           H+0
HETATM    7  N   UNK     0     -16.461   6.242   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -17.987   6.034   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -18.716   4.678   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -18.656   7.421   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0     -19.736   6.323   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0     -17.577   8.520   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0     -20.187   8.126   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -20.395   9.652   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -19.177  10.595   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -21.820  10.235   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0     -21.612   8.709   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0     -23.038   9.292   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -22.028  11.761   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0     -20.811  12.704   0.000  0.00  0.00           H+0
HETATM   21  N   UNK     0     -23.454  12.344   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -23.661  13.870   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -22.444  14.813   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -25.087  14.453   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0     -26.512  15.036   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0     -26.304  13.510   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -27.730  14.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -28.947  13.150   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -27.937  15.619   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -25.295  15.979   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -24.077  16.922   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -22.652  16.339   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -24.285  18.448   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0     -24.493  19.974   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0     -25.710  19.031   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -23.067  19.391   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0     -21.642  18.808   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -20.424  19.751   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -21.434  17.282   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -21.865  15.803   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0     -20.009  16.699   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0     -18.791  17.642   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -19.801  15.173   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -21.018  14.230   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -18.375  14.590   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.168  13.064   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.742  12.481   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0     -15.317  11.898   0.000  0.00  0.00           H+0
HETATM   49  N   UNK     0     -16.534  10.955   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0     -15.109  10.372   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.891  11.315   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -14.901   8.846   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0     -13.694   9.802   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0     -13.463   8.294   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -15.525  13.424   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -14.099  12.841   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -15.732  14.950   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -23.246  10.818   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -24.671  11.401   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -23.974   9.462   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -13.520   4.678   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -13.520   3.138   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -12.186   5.448   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0     -12.186   6.988   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0     -10.853   4.678   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0     -10.853   6.218   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0      -9.519   5.448   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.853   3.138   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0      -9.519   3.908   0.000  0.00  0.00           H+0
HETATM   70  C   UNK     0      -9.519   2.368   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -9.519   0.828   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -8.185   0.058   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -8.185  -1.482   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.519  -2.252   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -10.853  -1.482   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -10.853   0.058   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -12.186   2.368   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -12.186   0.828   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   61                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   52                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   21   58                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   55                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    5   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   47   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   19   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61    2   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65   69   70   77                                             
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   71                                                       
CONECT   77   68   78                                                       
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  158    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₇N₇O₁₂

Average Mass

910.0790 Da

Monoisotopic Mass

909.48477 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])[C@]1([H])N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)[C@@]([H])(N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(C)N=C(O)C(=C)N(C)C(=O)CC[C@@]([H])(N=C(O)[C@@]1([H])C)C(O)=O)C(O)=O)C(\C)=C(/[H])[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC

InChI Identifier

InChI=1S/C46H67N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-18,22,24,26-30,33-36,38H,9,19-21,23H2,1-8,10-11H3,(H,47,56)(H,48,59)(H,49,57)(H,50,55)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/b18-17?,25-22+/t26-,27-,28-,29-,30+,33-,34+,35-,36-,38+/m0/s1

InChI Key

DIAQQISRBBDJIM-RZYJKDHBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Microcystin-LA (NP0137524)

MOL for NP0137524 (Microcystin-LA)

3D MOL for NP0137524 (Microcystin-LA)

3D SDF for NP0137524 (Microcystin-LA)

3D-SDF for NP0137524 (Microcystin-LA)

PDB for NP0137524 (Microcystin-LA)

3D PDB for NP0137524 (Microcystin-LA)

SMILES for NP0137524 (Microcystin-LA)

INCHI for NP0137524 (Microcystin-LA)

Structure for NP0137524 (Microcystin-LA)

3D Structure for NP0137524 (Microcystin-LA)