NP-MRD: Showing NP-Card for n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid (NP0168893)

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Record Information

Version

2.0

Created at

2022-09-03 04:45:48 UTC

Updated at

2022-09-03 04:45:48 UTC

NP-MRD ID

NP0168893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid

Description

N-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid is found in Xenorhabdus indica. Based on a literature review very few articles have been published on N-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206452D          

 57 57  0  0  0  0            999 V2000
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   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    0.4125    0.0000 O   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
    0.7145   -0.4125    0.0000 C   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
   -0.8205    0.0862    0.0000 O   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
    0.7145    1.2375    0.0000 C   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
    1.4289    0.8250    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
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   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
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  4  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  4  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 10 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

130130  0  0  0  0  0  0  0  0999 V2000
    9.1266   -0.6940    1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1303   -0.4664    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    0.0365   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0595    0.5700   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.0133    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    0.9299    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    1.2931   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    2.0350   -1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    1.0146   -1.9120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.2788   -1.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5991   -0.5901   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.0869   -3.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -1.8304   -2.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -2.4388   -1.1051 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0975   -2.5843   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -3.8141   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531   -4.7683   -1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -4.0575   -0.4914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -3.9604    0.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3538   -5.2964    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -6.4560    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -6.4184   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276   -7.7673    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -2.8651    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072   -2.6758    1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957   -2.2066    1.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -1.9974    0.9856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4618   -3.2227    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055   -3.1337    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -2.8801   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321   -2.2589    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -0.8090    1.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9397   -0.9129    3.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    0.1850    1.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538    0.6982   -0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1600    1.6090    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7861    2.1077   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9566    2.9982   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3883    0.9972   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678    1.3888   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    0.5783   -1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    2.5073   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    3.7750   -0.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4451    4.7997   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    6.1296    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    5.9314    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256    7.0429   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    4.3656   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    5.3157   -1.6345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    3.9897   -0.1564 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3113    3.0432    0.8520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0692    3.4054    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    2.8875    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    3.7792    1.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    1.8236    0.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.3242   -1.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0668    2.4313   -2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074    0.2187    2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5119   -1.5763    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1602   -0.7863    2.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620   -1.4059   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6093    1.1011    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2523   -0.5557    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6924   -0.0314   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940    1.5247    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0225    0.7175   -1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8426   -0.1727    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   -0.9304   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    0.4960    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170    1.8594    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    1.7177   -2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -0.2684   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.4905   -4.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -1.8597   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.9731   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -2.3319    0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -3.6644   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -5.4662   -1.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -3.9396   -0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -5.2971    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -5.4211    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -6.4937   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733   -7.4520   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -5.9330   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -5.8816   -0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -8.5419    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562   -7.5713    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7984   -2.7650    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -1.8171   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820   -3.4280    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -4.0510    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3035   -4.1939    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9900   -2.0901   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377   -2.5031   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746   -3.7655   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 73  1  0
M  END


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 10 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(O)=NC1C(C)OC(=O)C(C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H73N7O9/c1-21(2)15-14-16-33(49)48-34-28(13)57-41(56)27(12)43-36(51)29(17-22(3)4)45-38(53)31(19-24(7)8)47-39(54)32(20-25(9)10)46-37(52)30(18-23(5)6)44-35(50)26(11)42-40(34)55/h21-32,34H,14-20H2,1-13H3,(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H,47,54)(H,48,49)

> <INCHI_KEY>
DGSRQKSHTABVKQ-UHFFFAOYSA-N

> <FORMULA>
C41H73N7O9

> <MOLECULAR_WEIGHT>
808.075

> <EXACT_MASS>
807.546976959

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.38966636474835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
8.935827352412353

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4646343173007903

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9982088951068033

> <JCHEM_PKA_STRONGEST_BASIC>
1.4799713105406977

> <JCHEM_POLAR_SURFACE_AREA>
254.42999999999992

> <JCHEM_REFRACTIVITY>
217.5206000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -0.000  -1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.532   0.161   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.000   1.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+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   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      10.669   0.000   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   56                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   10   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

View in JSmol

Synonyms

Value	Source
N-[5,8,11,14,17,20-Hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidate	Generator

Chemical Formula

C₄₁H₇₃N₇O₉

Average Mass

808.0750 Da

Monoisotopic Mass

807.54698 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(O)=NC1C(C)OC(=O)C(C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(C)N=C1O

InChI Identifier

InChI=1S/C41H73N7O9/c1-21(2)15-14-16-33(49)48-34-28(13)57-41(56)27(12)43-36(51)29(17-22(3)4)45-38(53)31(19-24(7)8)47-39(54)32(20-25(9)10)46-37(52)30(18-23(5)6)44-35(50)26(11)42-40(34)55/h21-32,34H,14-20H2,1-13H3,(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H,47,54)(H,48,49)

InChI Key

DGSRQKSHTABVKQ-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, 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
Xenorhabdus indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

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

162961387

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid (NP0168893)

MOL for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)

3D MOL for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)

3D SDF for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)

3D-SDF for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)

PDB for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)

3D PDB for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)

SMILES for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)

INCHI for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)

Structure for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)

3D Structure for NP0168893 (n-[5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-5-methylhexanimidic acid)