NP-MRD: Showing NP-Card for (3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid (NP0254765)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 19:02:00 UTC

Updated at

2022-09-07 19:02:00 UTC

NP-MRD ID

NP0254765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221022D          

 83 83  0  0  0  0            999 V2000
    8.2386   -6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -6.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -6.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -5.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -6.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -5.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -4.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -4.1094    0.0000 O   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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 22  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 52 43  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 55  1  4  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 65 61  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 69 68  1  4  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  2  0  0  0  0
 81 72  1  4  0  0  0
 81 82  2  0  0  0  0
 13 82  1  0  0  0  0
 82 83  1  0  0  0  0
M  END

     RDKit          3D

168168  0  0  0  0  0  0  0  0999 V2000
    7.9421    1.2988    3.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3562    1.3564    3.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0780    0.0380    3.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1543   -0.4955    2.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8713    0.4564    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9644   -0.0145    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339   -0.1538   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.1430   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -0.0659   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6834    1.2377   -1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717    2.3487   -1.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    1.3775   -1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564    0.3894   -0.9817 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2116    1.2081   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6735    2.3940    0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    3.3237    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    3.8398    1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793    3.7415    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    4.7045    1.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489    5.1498    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    6.1613    2.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    4.7164    0.7947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3413    4.8149   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    6.1296   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008    6.8690   -1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    8.1468   -1.8472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    8.1896   -3.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    9.3161   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    9.3364    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5603   10.3929   -1.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806    5.4842    1.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    5.2167    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411    6.1234    2.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    4.0023    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    4.3429    0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140    3.6780   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1390    4.2247   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3862    2.2289   -0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0470    2.1306    1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2992    1.6125   -1.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5435    0.4330   -1.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5207    0.0800   -2.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8566   -0.7190   -0.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9361   -1.7472   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9889   -1.2214    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9796   -2.3644    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0410   -1.9897    1.5594 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1649   -1.4260    1.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9015   -2.2194    2.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9872   -1.8408    3.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8639   -2.7455    3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0492   -0.4308    0.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9970   -1.0008    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -0.5549    1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -2.1778    0.0514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3187   -1.6688   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -1.0343   -0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -3.0687    0.9725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -3.9262    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -4.5449    2.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -4.4401    0.4121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5251   -5.5601   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -6.7021    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -6.1562   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -5.0408    1.1719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -4.5335    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -5.2260    2.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -3.1925    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989   -3.3801   -0.6071 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7439   -3.0493   -1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -3.3490   -2.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -2.3408   -0.9496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9776   -3.2515   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563   -4.3988   -1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -4.0212   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159   -5.1844   -3.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8654   -5.6306   -2.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714   -5.8906   -4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -5.4344   -4.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -6.8962   -4.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -1.5760   -2.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -0.5024   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.0478   -3.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7176    0.3102    2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    2.0308    2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2104    1.6099    4.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106    1.6003    4.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192    2.1772    3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1474    0.2546    4.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -0.6834    4.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1723   -0.8397    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8145   -1.4184    2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9128    0.5497    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4195    1.4793    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7447    0.5879   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4402   -1.0460    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009   -0.5549   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2895    0.5684    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121   -0.7850   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -0.4328   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360    2.3937   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -0.1636   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    1.3910   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918    0.6939    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7495    4.1967   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537    2.8301    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    6.8448    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331    3.6192    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    4.3492   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5833    4.1143   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    5.9957   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9958    6.8072   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    7.1229   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9827    6.3402   -1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    9.1247   -3.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   10.3818    0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148    8.7963    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    8.8969    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958    6.6462    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    3.2234    0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    3.5575    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7021    5.0162   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    1.7416   -0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    1.7890    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4862    3.1221    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9480    1.4436    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7098    0.7072   -3.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349   -1.1619   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4206   -2.0894   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4640   -2.5990    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5787   -0.9920    1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5420   -0.3561    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4681   -3.2814    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4162   -2.5941   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9250   -0.5249    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9087   -1.6906    3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1055   -2.6721    4.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7073   -0.9326    4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -1.1138    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773   -2.5678   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794   -2.5242   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383   -1.0049   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369   -1.0315    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -4.0747    3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -3.6614   -0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -5.2115   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656   -6.2892    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -7.4307   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -7.1482    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -7.0366   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012   -6.5987   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894   -5.4420   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -6.0824    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137   -2.7750    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -2.4779    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -4.1108   -3.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -1.6280   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851   -2.6075   -0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -3.5990    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -4.9384   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -5.1593   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146   -3.3423   -2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -3.4990   -3.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246   -4.8003   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -4.3668   -4.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -5.9726   -5.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749   -5.6868   -3.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798   -0.7368   -3.9793 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 22 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  2  0
 43 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 55 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 65  1  0
 65 66  2  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 70 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 78 79  1  0
 78 80  2  0
 72 81  1  0
 81 82  2  0
 82 83  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 82 13  1  0
  1 84  1  0
  1 85  1  0
  1 86  1  0
  2 87  1  0
  2 88  1  0
  3 89  1  0
  3 90  1  0
  4 91  1  0
  4 92  1  0
  5 93  1  0
  5 94  1  0
  6 95  1  0
  6 96  1  0
  7 97  1  0
  8 98  1  0
  9 99  1  0
  9100  1  0
 11101  1  0
 13102  1  1
 14103  1  0
 14104  1  0
 18105  1  0
 18106  1  0
 21107  1  0
 22108  1  6
 23109  1  0
 23110  1  0
 24111  1  0
 24112  1  0
 25113  1  0
 25114  1  0
 27115  1  0
 29116  1  0
 29117  1  0
 29118  1  0
 33119  1  0
 34120  1  0
 34121  1  0
 37122  1  0
 38123  1  1
 39124  1  0
 39125  1  0
 39126  1  0
 42127  1  0
 43128  1  6
 44129  1  0
 44130  1  0
 45131  1  0
 45132  1  0
 46133  1  0
 46134  1  0
 48135  1  0
 50136  1  0
 50137  1  0
 50138  1  0
 54139  1  0
 55140  1  6
 56141  1  0
 56142  1  0
 57143  1  0
 60144  1  0
 61145  1  6
 67153  1  0
 68154  1  0
 68155  1  0
 71156  1  0
 72157  1  1
 73158  1  0
 73159  1  0
 74160  1  0
 74161  1  0
 75162  1  0
 75163  1  0
 77164  1  0
 79165  1  0
 79166  1  0
 79167  1  0
 83168  1  0
 62146  1  0
 63147  1  0
 63148  1  0
 63149  1  0
 64150  1  0
 64151  1  0
 64152  1  0
M  END


  Mrv1652309072221022D          

 83 83  0  0  0  0            999 V2000
    8.2386   -6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -6.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -6.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069   -6.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -5.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9910   -6.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -5.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751   -6.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -5.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -4.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -3.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -4.1094    0.0000 O   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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 22  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 52 43  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 58 55  1  4  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 65 61  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 69 68  1  4  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  2  0  0  0  0
 81 72  1  4  0  0  0
 81 82  2  0  0  0  0
 13 82  1  0  0  0  0
 82 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC\C=C\CC(O)=NC1COC(=O)CN=C(O)C(CCCN(O)C(C)=O)N=C(O)CN=C(O)C(C)N=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CO)N=C(O)C(N=C(O)CN=C(O)C(CCCN(O)C(C)=O)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C51H85N13O19/c1-8-9-10-11-12-13-14-21-40(69)57-39-29-83-43(72)27-54-46(74)35(18-15-22-62(80)32(5)66)56-41(70)25-52-45(73)31(4)55-48(76)37(20-17-24-64(82)34(7)68)59-49(77)38(28-65)60-51(79)44(30(2)3)61-42(71)26-53-47(75)36(58-50(39)78)19-16-23-63(81)33(6)67/h13-14,30-31,35-39,44,65,80-82H,8-12,15-29H2,1-7H3,(H,52,73)(H,53,75)(H,54,74)(H,55,76)(H,56,70)(H,57,69)(H,58,78)(H,59,77)(H,60,79)(H,61,71)/b14-13+

> <INCHI_KEY>
OQNWMTGKQGGGEG-BUHFOSPRSA-N

> <FORMULA>
C51H85N13O19

> <MOLECULAR_WEIGHT>
1184.313

> <EXACT_MASS>
1183.608467569

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
121.34536181166672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-N-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(N-hydroxyacetamido)propyl]-18-(hydroxymethyl)-12-methyl-2-oxo-21-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid

> <JCHEM_LOGP>
1.5275406803333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.050776183952693

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6356519632932573

> <JCHEM_POLAR_SURFACE_AREA>
494.0500000000001

> <JCHEM_REFRACTIVITY>
295.65310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-N-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(N-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      15.379 -12.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.161 -11.744   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.736 -12.327   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.518 -11.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.093 -11.967   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.875 -11.024   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.450 -11.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.232 -10.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.807 -11.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.589 -10.304   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.164 -10.887   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.797  -8.778   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.580  -7.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -9.300   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.564  -9.300   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.088  -7.835   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.305  -6.892   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0      -8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      -9.336  11.550   0.000  0.00  0.00           N+0
HETATM   48  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.002  13.860   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      -5.335   6.160   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      -2.667   4.620   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.905   4.326   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      -0.000   1.540   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0       8.002  -4.620   0.000  0.00  0.00           N+0
HETATM   77  O   UNK     0       8.002  -6.160   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   81  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       5.351  -7.671   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   82                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   43   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   61   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   81                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   72   82                                                       
CONECT   82   81   13   83                                                  
CONECT   83   82                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  166    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₅N₁₃O₁₉

Average Mass

1184.3130 Da

Monoisotopic Mass

1183.60847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C\CC(O)=NC1COC(=O)CN=C(O)C(CCCN(O)C(C)=O)N=C(O)CN=C(O)C(C)N=C(O)C(CCCN(O)C(C)=O)N=C(O)C(CO)N=C(O)C(N=C(O)CN=C(O)C(CCCN(O)C(C)=O)N=C1O)C(C)C

InChI Identifier

InChI=1S/C51H85N13O19/c1-8-9-10-11-12-13-14-21-40(69)57-39-29-83-43(72)27-54-46(74)35(18-15-22-62(80)32(5)66)56-41(70)25-52-45(73)31(4)55-48(76)37(20-17-24-64(82)34(7)68)59-49(77)38(28-65)60-51(79)44(30(2)3)61-42(71)26-53-47(75)36(58-50(39)78)19-16-23-63(81)33(6)67/h13-14,30-31,35-39,44,65,80-82H,8-12,15-29H2,1-7H3,(H,52,73)(H,53,75)(H,54,74)(H,55,76)(H,56,70)(H,57,69)(H,58,78)(H,59,77)(H,60,79)(H,61,71)/b14-13+

InChI Key

OQNWMTGKQGGGEG-BUHFOSPRSA-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

Species Name	Source	Reference
Pseudomonas fluorescens	LOTUS Database	35616633

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

LOTUS database [Link]

Showing NP-Card for (3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid (NP0254765)

MOL for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)

3D MOL for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)

3D SDF for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)

3D-SDF for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)

PDB for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)

3D PDB for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)

SMILES for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)

INCHI for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)

Structure for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)

3D Structure for NP0254765 ((3e)-n-{5,8,11,14,17,20,23,26,29-nonahydroxy-6,15,27-tris[3-(n-hydroxyacetamido)propyl]-18-(hydroxymethyl)-21-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl}dec-3-enimidic acid)