NP-MRD: Showing NP-Card for Microginin 729 (NP0021025)

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Record Information

Version

2.0

Created at

2021-01-06 06:19:59 UTC

Updated at

2021-07-15 17:35:15 UTC

NP-MRD ID

NP0021025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 729

Provided By

NPAtlas

Description

Microginin 729 is found in Gymnothorax unicolor and Unknown sp.. Based on a literature review very few articles have been published on 2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1,3-dihydroxypropylidene}amino)-N,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107563D          

107108  0  0  0  0            999 V2000
   12.1444    0.9373   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    1.5284   -1.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6551    1.9239   -0.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8344    0.7489    0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7814   -0.3409    0.4799 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9593   -1.4967    1.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0188   -2.5982    1.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6260   -2.4984    1.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5460   -2.3574    3.0496 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.6729   -1.5502    0.9875 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8237   -0.2193    1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -1.9660    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -3.1621    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.0790    1.8387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -1.1867    2.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4390   -0.0724    3.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4926    1.1400    2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -1.4289    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -2.4183    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -0.5533    0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.2890    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1912   -0.2388   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.0702   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    0.1918    0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.9432    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    0.0623   -0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1457    1.4588   -0.5688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3552    1.8855   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    1.7160   -2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    2.2661   -3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6290    2.9856   -2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    3.5338   -3.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258    3.1533   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    2.6149   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -0.8916    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -1.5526    1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -1.1515    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439   -1.4148   -0.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1239   -0.1513   -0.1055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5526   -0.4480   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3401   -0.7033    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7064   -1.0102    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2911   -1.0592   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6560   -1.3670   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5152   -0.8020   -1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1849   -0.5070   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3330   -2.1678   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107   -2.3559   -2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -2.6359   -1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    1.3346   -0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2011    0.6804   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.3087   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1977    0.6645   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8989    1.7325   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.0380   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9997    0.7938   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571    2.4066   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3254    2.7454    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    2.3117    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    0.3039    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204    1.0445    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0864   -0.6640   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270    0.1270    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393   -1.8455    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852   -1.1217    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1013   -2.9343    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4478   -3.5248    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -3.5852    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -2.6061    3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238   -2.9709    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -1.4844   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    0.3161    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -0.0859    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -2.1674    2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.3166    3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    0.1122    3.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    1.6693    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -1.2854   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.9451    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.8498    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    0.4805    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    2.0062    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -0.4560   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996    2.0377   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    1.9498    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062    1.1371   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177    2.1204   -4.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6170    3.0030   -3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1464    3.7167   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    2.7804    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547   -2.1470    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7641   -2.1427    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7406    0.3535   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    0.5210    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711   -0.6587    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3299   -1.1996    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2746   -0.5754   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0063   -0.8586   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6272   -0.2901   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7770   -2.4620   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.9017   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.2390   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.4076   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.4096   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    3.0319   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    1.7118   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    2.8426   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 38 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 34 28  1  0  0  0  0
 46 40  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6 64  1  0  0  0  0
  6 65  1  0  0  0  0
  7 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8 68  1  1  0  0  0
  9 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  6  0  0  0
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 14 73  1  0  0  0  0
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 49100  1  0  0  0  0
 50101  1  1  0  0  0
 51102  1  0  0  0  0
 51103  1  0  0  0  0
 51104  1  0  0  0  0
 52105  1  0  0  0  0
 52106  1  0  0  0  0
 52107  1  0  0  0  0
M  END

     RDKit          3D

107108  0  0  0  0  0  0  0  0999 V2000
   12.1444    0.9373   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    1.5284   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6551    1.9239   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344    0.7489    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7814   -0.3409    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9593   -1.4967    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188   -2.5982    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -2.4984    1.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5460   -2.3574    3.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729   -1.5502    0.9875 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8237   -0.2193    1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -1.9660    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -3.1621    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.0790    1.8387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -1.1867    2.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4390   -0.0724    3.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    1.1400    2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -1.4289    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -2.4183    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -0.5533    0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.2890    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1912   -0.2388   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.0702   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    0.1918    0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.9432    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    0.0623   -0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1457    1.4588   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    1.8855   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    1.7160   -2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    2.2661   -3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6290    2.9856   -2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    3.5338   -3.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258    3.1533   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    2.6149   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -0.8916    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107563D          

107108  0  0  0  0            999 V2000
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  -12.3299   -1.1996    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2746   -0.5754   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0063   -0.8586   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6272   -0.2901   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7770   -2.4620   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.9017   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.2390   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.4076   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.4096   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    3.0319   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    1.7118   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    2.8426   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 22 24  1  0  0  0  0
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 21 50  1  0  0  0  0
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 50 52  1  0  0  0  0
 34 28  1  0  0  0  0
 46 40  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  0  0  0  0
  3 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6 64  1  0  0  0  0
  6 65  1  0  0  0  0
  7 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8 68  1  1  0  0  0
  9 69  1  0  0  0  0
  9 70  1  0  0  0  0
 10 71  1  6  0  0  0
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 41 95  1  0  0  0  0
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 44 97  1  0  0  0  0
 45 98  1  0  0  0  0
 46 99  1  0  0  0  0
 49100  1  0  0  0  0
 50101  1  1  0  0  0
 51102  1  0  0  0  0
 51103  1  0  0  0  0
 51104  1  0  0  0  0
 52105  1  0  0  0  0
 52106  1  0  0  0  0
 52107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H55N5O10/c1-5-6-7-8-9-10-27(38)32(46)35(49)40-29(21-43)33(47)41-31(22(2)3)36(50)42(4)30(20-24-13-17-26(45)18-14-24)34(48)39-28(37(51)52)19-23-11-15-25(44)16-12-23/h11-18,22,27-32,43-46H,5-10,19-21,38H2,1-4H3,(H,39,48)(H,40,49)(H,41,47)(H,51,52)/t27-,28+,29+,30-,31+,32+/m1/s1

> <INCHI_KEY>
XSFWUQAXHYZUPF-UHFFFAOYSA-N

> <FORMULA>
C37H55N5O10

> <MOLECULAR_WEIGHT>
729.872

> <EXACT_MASS>
729.394892991

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
80.00621843642297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxydecanamido]-3-hydroxypropanamido]-N,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.10396694210452145

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.301437377457608

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3080571402070698

> <JCHEM_PKA_STRONGEST_BASIC>
8.63860624575051

> <JCHEM_POLAR_SURFACE_AREA>
251.84999999999997

> <JCHEM_REFRACTIVITY>
191.81420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxydecanamido]-3-hydroxypropanamido]-N,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107108  0  0  0  0  0  0  0  0999 V2000
   12.1444    0.9373   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    1.5284   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6551    1.9239   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344    0.7489    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7814   -0.3409    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9593   -1.4967    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188   -2.5982    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -2.4984    1.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5460   -2.3574    3.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729   -1.5502    0.9875 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8237   -0.2193    1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -1.9660    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -3.1621    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.0790    1.8387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -1.1867    2.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4390   -0.0724    3.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    1.1400    2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -1.4289    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -2.4183    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -0.5533    0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.2890    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1912   -0.2388   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.0702   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5089    0.9432    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    0.0623   -0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1457    1.4588   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    1.8855   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    1.7160   -2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    2.2661   -3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6290    2.9856   -2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    3.5338   -3.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258    3.1533   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3095    2.6149   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -0.8916    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9275   -1.5526    1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -1.1515    0.1647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2439   -1.4148   -0.0333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1239   -0.1513   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5526   -0.4480   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3401   -0.7033    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7064   -1.0102    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2911   -1.0592   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6560   -1.3670   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5152   -0.8020   -1.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1849   -0.5070   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3330   -2.1678   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107   -2.3559   -2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5376   -2.6359   -1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    1.3346   -0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2011    0.6804   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209    2.3087   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1977    0.6645   -2.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8989    1.7325   -1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.0380   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9997    0.7938   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571    2.4066   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3254    2.7454    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268    2.3117    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    0.3039    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7204    1.0445    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0864   -0.6640   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270    0.1270    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0393   -1.8455    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852   -1.1217    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1013   -2.9343    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4478   -3.5248    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1963   -3.5852    1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -2.6061    3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238   -2.9709    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748   -1.4844   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526    0.3161    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826   -0.0859    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -2.1674    2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -0.3166    3.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    0.1122    3.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    1.6693    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -1.2854   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2877    2.0062    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359   -0.4560   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8062    1.1371   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177    2.1204   -4.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6170    3.0030   -3.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1464    3.7167   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    2.7804    0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547   -2.1470    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7641   -2.1427    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7406    0.3535   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8613    0.5210    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711   -0.6587    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3299   -1.1996    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2746   -0.5754   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0063   -0.8586   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6272   -0.2901   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7770   -2.4620   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.9017   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -0.2390   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.4076   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.4096   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    3.0319   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    1.7118   -1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    2.8426   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 26 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 38 47  1  0
 47 48  2  0
 47 49  1  0
 21 50  1  0
 50 51  1  0
 50 52  1  0
 34 28  1  0
 46 40  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  1
  9 69  1  0
  9 70  1  0
 10 71  1  6
 11 72  1  0
 14 73  1  0
 15 74  1  1
 16 75  1  0
 16 76  1  0
 17 77  1  0
 20 78  1  0
 21 79  1  1
 25 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  6
 27 84  1  0
 27 85  1  0
 29 86  1  0
 30 87  1  0
 32 88  1  0
 33 89  1  0
 34 90  1  0
 37 91  1  0
 38 92  1  1
 39 93  1  0
 39 94  1  0
 41 95  1  0
 42 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 49100  1  0
 50101  1  1
 51102  1  0
 51103  1  0
 51104  1  0
 52105  1  0
 52106  1  0
 52107  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      12.144   0.937  -1.869  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.789   1.528  -1.584  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.655   1.924  -0.142  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.834   0.749   0.779  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.781  -0.341   0.480  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.959  -1.497   1.397  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.019  -2.598   1.171  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.626  -2.498   1.567  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.546  -2.357   3.050  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.673  -1.550   0.988  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.824  -0.219   1.443  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.250  -1.966   1.296  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.920  -3.162   1.031  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.351  -1.079   1.839  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.007  -1.187   2.211  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.439  -0.072   3.007  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.493   1.140   2.293  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.125  -1.429   0.964  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.482  -2.418   0.317  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.096  -0.553   0.722  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.060   0.289   0.439  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.191  -0.239  -0.134  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.155  -1.070  -1.061  0.00  0.00           O+0
HETATM   24  N   UNK     0      -2.451   0.192   0.347  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.509   0.943   1.592  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.738   0.062  -0.357  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.146   1.459  -0.569  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.355   1.886  -1.188  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.564   1.716  -2.553  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.675   2.266  -3.134  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.629   2.986  -2.467  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.745   3.534  -3.095  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.426   3.153  -1.108  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.309   2.615  -0.472  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.572  -0.892   0.368  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.928  -1.553   1.307  0.00  0.00           O+0
HETATM   37  N   UNK     0      -5.911  -1.151   0.165  0.00  0.00           N+0
HETATM   38  C   UNK     0      -7.244  -1.415  -0.033  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.124  -0.151  -0.106  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.553  -0.448  -0.248  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.340  -0.703   0.864  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.706  -1.010   0.740  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.291  -1.059  -0.496  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.656  -1.367  -0.682  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.515  -0.802  -1.621  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.185  -0.507  -1.461  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.333  -2.168  -1.364  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.311  -2.356  -2.028  0.00  0.00           O+0
HETATM   49  O   UNK     0      -8.538  -2.636  -1.827  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.657   1.335  -0.556  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.201   0.680  -1.779  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.421   2.309  -1.024  0.00  0.00           C+0
HETATM   53  H   UNK     0      12.198   0.665  -2.941  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.899   1.732  -1.631  0.00  0.00           H+0
HETATM   55  H   UNK     0      12.312   0.038  -1.258  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.000   0.794  -1.874  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.657   2.407  -2.296  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.325   2.745   0.157  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.627   2.312   0.032  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.853   0.304   0.670  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.720   1.044   1.837  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.086  -0.664  -0.577  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.827   0.127   0.402  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.039  -1.845   1.359  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.885  -1.122   2.463  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.101  -2.934   0.054  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.448  -3.525   1.714  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.196  -3.585   1.378  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.567  -2.606   3.293  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.224  -2.971   3.494  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.775  -1.484  -0.119  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.253   0.316   0.823  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.783  -0.086   2.066  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.830  -2.167   2.740  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.437  -0.317   3.377  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.061   0.112   3.929  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.683   1.669   2.527  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.792  -1.285  -0.401  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.249   0.945   1.338  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.563   0.850   1.994  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.874   0.481   2.400  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.288   2.006   1.499  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.436  -0.456  -1.317  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.300   2.038  -1.078  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.082   1.950   0.479  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.806   1.137  -3.067  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.818   2.120  -4.210  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.617   3.003  -3.179  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.146   3.717  -0.555  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.199   2.780   0.602  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.855  -2.147   1.079  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.764  -2.143   0.669  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.741   0.354  -1.056  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.861   0.521   0.721  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.871  -0.659   1.820  0.00  0.00           H+0
HETATM   96  H   UNK     0     -12.330  -1.200   1.609  0.00  0.00           H+0
HETATM   97  H   UNK     0     -14.275  -0.575  -0.690  0.00  0.00           H+0
HETATM   98  H   UNK     0     -12.006  -0.859  -2.578  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.627  -0.290  -2.395  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.777  -2.462  -2.810  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.434   1.902  -0.030  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.706  -0.239  -2.092  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.102   1.408  -2.617  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.285   0.410  -1.670  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.017   3.032  -1.745  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.185   1.712  -1.571  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.859   2.843  -0.185  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4   58   59                                             
CONECT    4    3    5   60   61                                             
CONECT    5    4    6   62   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   66   67                                             
CONECT    8    7    9   10   68                                             
CONECT    9    8   69   70                                                  
CONECT   10    8   11   12   71                                             
CONECT   11   10   72                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   73                                                  
CONECT   15   14   16   18   74                                             
CONECT   16   15   17   75   76                                             
CONECT   17   16   77                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   78                                                  
CONECT   21   20   22   50   79                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   80   81   82                                             
CONECT   26   24   27   35   83                                             
CONECT   27   26   28   84   85                                             
CONECT   28   27   29   34                                                  
CONECT   29   28   30   86                                                  
CONECT   30   29   31   87                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   88                                                       
CONECT   33   31   34   89                                                  
CONECT   34   33   28   90                                                  
CONECT   35   26   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   91                                                  
CONECT   38   37   39   47   92                                             
CONECT   39   38   40   93   94                                             
CONECT   40   39   41   46                                                  
CONECT   41   40   42   95                                                  
CONECT   42   41   43   96                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   97                                                       
CONECT   45   43   46   98                                                  
CONECT   46   45   40   99                                                  
CONECT   47   38   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47  100                                                       
CONECT   50   21   51   52  101                                             
CONECT   51   50  102  103  104                                             
CONECT   52   50  105  106  107                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   51                                                            
CONECT  103   51                                                            
CONECT  104   51                                                            
CONECT  105   52                                                            
CONECT  106   52                                                            
CONECT  107   52                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  216    0
END

RDKit          3D

107108  0  0  0  0  0  0  0  0999 V2000
   12.1444    0.9373   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    1.5284   -1.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6551    1.9239   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8344    0.7489    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7814   -0.3409    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9593   -1.4967    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0188   -2.5982    1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -2.4984    1.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5460   -2.3574    3.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6729   -1.5502    0.9875 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8237   -0.2193    1.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -1.9660    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -3.1621    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511   -1.0790    1.8387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -1.1867    2.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4390   -0.0724    3.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    1.1400    2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -1.4289    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4825   -2.4183    0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -0.5533    0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    0.2890    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1912   -0.2388   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.0702   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512    0.1918    0.3473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.9432    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7380    0.0623   -0.3571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1457    1.4588   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552    1.8855   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5645    1.7160   -2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6754    2.2661   -3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6290    2.9856   -2.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7451    3.5338   -3.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258    3.1533   -1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1239   -0.1513   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5526   -0.4480   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3401   -0.7033    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7064   -1.0102    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2911   -1.0592   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7057   -0.2390   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({2-[2-({2-[(3-amino-1,2-dihydroxydecylidene)amino]-1,3-dihydroxypropylidene}amino)-N,3-dimethylbutanamido]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₇H₅₅N₅O₁₀

Average Mass

729.8720 Da

Monoisotopic Mass

729.39489 Da

IUPAC Name

(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxydecanamido]-3-hydroxypropanamido]-N,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxydecanamido]-3-hydroxypropanamido]-N,3-dimethylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(N)C(O)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N(C)C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C37H55N5O10/c1-5-6-7-8-9-10-27(38)32(46)35(49)40-29(21-43)33(47)41-31(22(2)3)36(50)42(4)30(20-24-13-17-26(45)18-14-24)34(48)39-28(37(51)52)19-23-11-15-25(44)16-12-23/h11-18,22,27-32,43-46H,5-10,19-21,38H2,1-4H3,(H,39,48)(H,40,49)(H,41,47)(H,51,52)

InChI Key

XSFWUQAXHYZUPF-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnothorax unicolor	LOTUS Database	35616633
Unknown sp.	NPAtlas	32059332

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
logP	-0.51	ALOGPS
logP	-0.1	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	251.85 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	191.81 m³·mol⁻¹	ChemAxon
Polarizability	80.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028919

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684930

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microginin 729 (NP0021025)

MOL for NP0021025 (Microginin 729)

3D MOL for NP0021025 (Microginin 729)

3D SDF for NP0021025 (Microginin 729)

3D-SDF for NP0021025 (Microginin 729)

PDB for NP0021025 (Microginin 729)

3D PDB for NP0021025 (Microginin 729)

SMILES for NP0021025 (Microginin 729)

INCHI for NP0021025 (Microginin 729)

Structure for NP0021025 (Microginin 729)

3D Structure for NP0021025 (Microginin 729)