NP-MRD: Showing NP-Card for Lajollamycin (NP0005714)

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Record Information

Version

2.0

Created at

2020-12-09 02:53:17 UTC

Updated at

2021-07-15 16:52:47 UTC

NP-MRD ID

NP0005714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lajollamycin

Provided By

NPAtlas

Description

Lajollamycin is found in Streptomyces. Lajollamycin was first documented in 2005 (PMID: 15730252). Based on a literature review very few articles have been published on (6Z,8E,10E)-3-hydroxy-N-[(2E,4E)-6-hydroxy-9-{8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]Octan-8-yl}-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

102103  0  0  0  0            999 V2000
   -6.8270    1.7075   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    1.2924   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156   -0.0588    0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4310   -0.1633    0.8575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2148    0.3594    0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8962   -0.3712   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1890    1.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9802   -1.1933    1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    0.7140    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.4557   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    1.9245   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    2.6578   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    3.1991   -2.3698 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2500    2.7724   -1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    1.3847   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.4768   -2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    1.0302   -0.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8116   -0.5023   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.4663    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    1.5935   -1.1728 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2183    1.0730   -2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.7678   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    2.9131    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    0.9598   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701   -0.1960   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648   -0.9639   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500   -0.7106   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744   -1.5848   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921   -1.3959    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6230   -0.2357    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927   -2.2461    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5636   -3.4037   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7006   -2.0812    1.7186 N   0  3  0  0  0  4  0  0  0  0  0  0
   13.6234   -2.3547    2.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8797   -1.6077    1.2024 O   0  5  0  0  0  1  0  0  0  0  0  0
   -7.7956   -0.5624    0.8956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6783    0.2146    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -1.9804    1.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4290   -2.9841    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -2.1926    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1936   -3.1559    2.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7887   -1.1303    1.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9912   -0.6793    2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1838   -0.5384    0.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8479    0.6850    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6185    1.9182    0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8502   -0.1243   -0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8282   -1.1323   -0.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3583   -1.0473   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915    2.8165   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9626    1.4131   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194    1.3240   -2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -0.6404   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1993   -1.2520    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5142    0.3225    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    1.4412   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.7060   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    0.1739   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -1.3245   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.6666    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -1.3161    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    0.4796    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    1.7066   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    1.6700   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    2.8809   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    2.9105   -3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    4.3213   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    3.4871   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -0.8490    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.8564   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -0.9041   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.9396    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    2.5488    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    1.1180    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    2.6932   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    0.8623   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    2.5578    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    3.2728    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    3.7620    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    1.1952    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438   -0.5267   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -1.8393   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5441    0.0866    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -2.4345   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607   -0.3916    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4480    0.7225    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5315   -0.2114    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5522   -3.8968   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592   -3.0657   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7753   -4.1407    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4156    0.8737    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -1.9885    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3675   -3.3642   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -2.6572   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023   -3.8806    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6557   -0.1184    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7262   -0.1293    3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5213   -1.6043    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3749   -2.1121   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6031   -0.0612   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3289   -1.3687   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9852   -1.7652   -2.6379 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  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
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 33 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 36  1  0  0  0  0
 48 44  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  6  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  6  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  7 60  1  1  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  0  0  0  0
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 23 78  1  0  0  0  0
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 30 85  1  0  0  0  0
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 32 89  1  0  0  0  0
 32 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  1  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 43 96  1  0  0  0  0
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 43 98  1  0  0  0  0
 48 99  1  1  0  0  0
 49100  1  0  0  0  0
 49101  1  0  0  0  0
 49102  1  0  0  0  0
M  CHG  2  33   1  35  -1
M  END

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   -6.8270    1.7075   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    1.2924   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156   -0.0588    0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4310   -0.1633    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    0.3594    0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8962   -0.3712   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1890    1.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9802   -1.1933    1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    0.7140    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.4557   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    1.9245   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    2.6578   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    3.1991   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.7724   -1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    1.3847   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.4768   -2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    1.0302   -0.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8116   -0.5023   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.4663    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994    1.5935   -1.1728 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2183    1.0730   -2.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.7678   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    2.9131    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    0.9598   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701   -0.1960   -1.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648   -0.9639   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500   -0.7106   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744   -1.5848   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921   -1.3959    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6230   -0.2357    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927   -2.2461    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5636   -3.4037   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7006   -2.0812    1.7186 N   0  0  0  0  0  4  0  0  0  0  0  0
   13.6234   -2.3547    2.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8797   -1.6077    1.2024 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.7956   -0.5624    0.8956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6783    0.2146    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -1.9804    1.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4290   -2.9841    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -2.1926    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7887   -1.1303    1.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  6
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
  3 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
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 44 45  1  1
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 47 48  1  0
 48 49  1  0
 44 36  1  0
 48 44  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  6
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  1
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  6
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 32 88  1  0
 32 89  1  0
 32 90  1  0
 37 91  1  0
 38 92  1  1
 39 93  1  0
 39 94  1  0
 39 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 48 99  1  1
 49100  1  0
 49101  1  0
 49102  1  0
M  CHG  2  33   1  35  -1
M  END


  Mrv1652307012118043D          

102103  0  0  0  0            999 V2000
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  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
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 33 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 36  1  0  0  0  0
 48 44  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  3 53  1  6  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  5 56  1  6  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  6 59  1  0  0  0  0
  7 60  1  1  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 14 68  1  0  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 19 74  1  0  0  0  0
 20 75  1  6  0  0  0
 21 76  1  0  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  0  0  0  0
 28 84  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 30 87  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 32 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  1  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 48 99  1  1  0  0  0
 49100  1  0  0  0  0
 49101  1  0  0  0  0
 49102  1  0  0  0  0
M  CHG  2  33   1  35  -1
M  END
> <DATABASE_ID>
NP0005714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(\[N+]([O-])=O)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]1(O[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@@]11C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N3O10/c1-22(26(5)39(46)47)17-13-11-14-18-23(2)30(41)34(7,8)32(43)37-20-16-12-15-19-28(40)24(3)21-29(48-10)36(45)25(4)31(42)38(9)35(36)27(6)49-33(35)44/h11-19,24-25,27-30,40-41,45H,20-21H2,1-10H3,(H,37,43)/b14-11-,16-12+,17-13+,19-15+,23-18-,26-22+/t24-,25+,27-,28-,29-,30+,35-,36+/m0/s1

> <INCHI_KEY>
NSTDWVVCICGULY-RLJWGYAPSA-N

> <FORMULA>
C36H53N3O10

> <MOLECULAR_WEIGHT>
687.831

> <EXACT_MASS>
687.373094919

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.15363749221152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2E,4E,6Z,8Z,10R)-10-hydroxy-11-{[(2E,4E,6R,7S,9S)-6-hydroxy-9-[(1S,4R,7S,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-yl]nitro}-lambda1-oxidanyl

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
2.6269045043333317

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.856778815669209

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.37985128611075

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6478799439751638

> <JCHEM_POLAR_SURFACE_AREA>
188.76999999999998

> <JCHEM_REFRACTIVITY>
189.4770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E,4E,6Z,8Z,10R)-10-hydroxy-11-{[(2E,4E,6R,7S,9S)-6-hydroxy-9-[(1S,4R,7S,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-ylnitro]-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
   -6.8270    1.7075   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8947    1.2924   -0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156   -0.0588    0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4310   -0.1633    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    0.3594    0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8962   -0.3712   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1890    1.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9802   -1.1933    1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    0.7140    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.4557   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    1.9245   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    2.6578   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    3.1991   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.7724   -1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    1.3847   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    0.4768   -2.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306    1.0302   -0.5615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8116   -0.5023   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    1.4663    0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8797   -1.6077    1.2024 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.7956   -0.5624    0.8956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6783    0.2146    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -1.9804    1.4043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4290   -2.9841    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9042   -2.1926    2.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1936   -3.1559    2.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7887   -1.1303    1.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9912   -0.6793    2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1838   -0.5384    0.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8479    0.6850    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8282   -1.1323   -0.6288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3583   -1.0473   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1866    0.9396    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    2.5488    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    1.1180    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    2.6932   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    0.8623   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    2.5578    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    3.2728    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    3.7620    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6031   -0.0612   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  6
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
  3 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  1
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 44 36  1  0
 48 44  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  6
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  1
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  6
 21 76  1  0
 23 77  1  0
 23 78  1  0
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 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
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 32 88  1  0
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 32 90  1  0
 37 91  1  0
 38 92  1  1
 39 93  1  0
 39 94  1  0
 39 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 48 99  1  1
 49100  1  0
 49101  1  0
 49102  1  0
M  CHG  2  33   1  35  -1
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.827   1.708  -1.499  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.895   1.292  -0.205  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.716  -0.059   0.033  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.431  -0.163   0.858  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.215   0.359   0.150  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.896  -0.371  -1.107  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.070   0.189   1.122  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.980  -1.193   1.407  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.789   0.714   0.655  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.618   1.456  -0.424  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.289   1.925  -0.795  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.113   2.658  -1.870  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.164   3.199  -2.370  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.250   2.772  -1.554  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.589   1.385  -1.437  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.973   0.477  -2.035  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.731   1.030  -0.562  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.812  -0.502  -0.531  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.486   1.466   0.843  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.999   1.593  -1.173  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.218   1.073  -2.418  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.118   1.768  -0.281  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.101   2.913   0.710  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.147   0.960  -0.237  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.270  -0.196  -1.075  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.365  -0.964  -0.958  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.450  -0.711  -0.036  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.474  -1.585  -0.045  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.592  -1.396   0.848  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.623  -0.236   1.781  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.593  -2.246   0.847  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.564  -3.404  -0.082  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.701  -2.081   1.719  0.00  0.00           N+1
HETATM   34  O   UNK     0      13.623  -2.355   2.929  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.880  -1.608   1.202  0.00  0.00           O-1
HETATM   36  C   UNK     0      -7.796  -0.562   0.896  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.678   0.215   2.092  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.593  -1.980   1.404  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.429  -2.984   0.328  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.904  -2.193   2.071  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.194  -3.156   2.808  0.00  0.00           O+0
HETATM   42  N   UNK     0      -9.789  -1.130   1.746  0.00  0.00           N+0
HETATM   43  C   UNK     0     -10.991  -0.679   2.396  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.184  -0.538   0.518  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.848   0.685   0.080  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.618   1.918   0.147  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.850  -0.124  -0.444  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.828  -1.132  -0.629  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.358  -1.047  -2.020  0.00  0.00           C+0
HETATM   50  H   UNK     0      -6.992   2.817  -1.496  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.963   1.413  -2.086  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.719   1.324  -2.078  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.521  -0.640  -0.882  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.199  -1.252   1.063  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.514   0.323   1.827  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.293   1.441  -0.092  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.818  -0.706  -1.054  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.979   0.174  -2.041  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.475  -1.325  -1.094  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.324   0.667   2.109  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.382  -1.316   2.179  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.884   0.480   1.238  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.502   1.707  -1.019  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.534   1.670  -0.159  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.016   2.881  -2.442  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.281   2.910  -3.442  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.064   4.321  -2.287  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.816   3.487  -1.026  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.476  -0.849   0.277  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.788  -0.856  -0.295  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.062  -0.904  -1.534  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.187   0.940   1.535  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.598   2.549   1.025  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.457   1.118   1.126  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.668   2.693  -1.424  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.359   0.862  -2.833  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.885   2.558   1.726  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.177   3.273   0.737  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.511   3.762   0.363  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.937   1.195   0.479  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.544  -0.527  -1.805  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.410  -1.839  -1.624  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.544   0.087   0.657  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.464  -2.434  -0.720  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.761  -0.392   2.475  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.448   0.723   1.235  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.531  -0.211   2.388  0.00  0.00           H+0
HETATM   88  H   UNK     0      13.552  -3.897  -0.064  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.359  -3.066  -1.133  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.775  -4.141   0.205  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.416   0.874   2.139  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.755  -1.988   2.133  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.367  -3.364  -0.103  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.795  -2.657  -0.519  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.902  -3.881   0.766  0.00  0.00           H+0
HETATM   96  H   UNK     0     -11.656  -0.118   1.740  0.00  0.00           H+0
HETATM   97  H   UNK     0     -10.726  -0.129   3.331  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.521  -1.604   2.771  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.375  -2.112  -0.447  0.00  0.00           H+0
HETATM  100  H   UNK     0      -9.603  -0.061  -2.520  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.329  -1.369  -2.232  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.985  -1.765  -2.638  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   36   53                                             
CONECT    4    3    5   54   55                                             
CONECT    5    4    6    7   56                                             
CONECT    6    5   57   58   59                                             
CONECT    7    5    8    9   60                                             
CONECT    8    7   61                                                       
CONECT    9    7   10   62                                                  
CONECT   10    9   11   63                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13   65                                                  
CONECT   13   12   14   66   67                                             
CONECT   14   13   15   68                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17   69   70   71                                             
CONECT   19   17   72   73   74                                             
CONECT   20   17   21   22   75                                             
CONECT   21   20   76                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   77   78   79                                             
CONECT   24   22   25   80                                                  
CONECT   25   24   26   81                                                  
CONECT   26   25   27   82                                                  
CONECT   27   26   28   83                                                  
CONECT   28   27   29   84                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   85   86   87                                             
CONECT   31   29   32   33                                                  
CONECT   32   31   88   89   90                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    3   37   38   44                                             
CONECT   37   36   91                                                       
CONECT   38   36   39   40   92                                             
CONECT   39   38   93   94   95                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42   96   97   98                                             
CONECT   44   42   45   36   48                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   44   99                                             
CONECT   49   48  100  101  102                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  206    0
END

RDKit          3D

102103  0  0  0  0  0  0  0  0999 V2000
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   -6.7156   -0.0588    0.0327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4310   -0.1633    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148    0.3594    0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8962   -0.3712   -1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    0.1890    1.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9802   -1.1933    1.4066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    0.7140    0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182    1.4557   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    1.9245   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    2.6578   -1.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641    3.1991   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    2.7724   -1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3583   -1.0473   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8180   -0.7060   -1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9795    0.1739   -2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4749   -1.3245   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3242    0.6666    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -1.3161    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    0.4796    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018    1.7066   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    1.6700   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165    2.8809   -2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    2.9105   -3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    4.3213   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    3.4871   -1.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -0.8490    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.8564   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -0.9041   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    0.9396    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    2.5488    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    1.1180    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    2.6932   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    0.8623   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849    2.5578    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    3.2728    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114    3.7620    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    1.1952    0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438   -0.5267   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -1.8393   -1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5441    0.0866    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -2.4345   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607   -0.3916    2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4480    0.7225    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5315   -0.2114    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5522   -3.8968   -0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592   -3.0657   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7753   -4.1407    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4156    0.8737    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -1.9885    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3675   -3.3642   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -2.6572   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023   -3.8806    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6557   -0.1184    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7262   -0.1293    3.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5213   -1.6043    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3749   -2.1121   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6031   -0.0612   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3289   -1.3687   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9852   -1.7652   -2.6379 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
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  6
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
  3 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  1
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 44 36  1  0
 48 44  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  6
  4 54  1  0
  4 55  1  0
  5 56  1  6
  6 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  1
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  6
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 32 88  1  0
 32 89  1  0
 32 90  1  0
 37 91  1  0
 38 92  1  1
 39 93  1  0
 39 94  1  0
 39 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 48 99  1  1
 49100  1  0
 49101  1  0
 49102  1  0
M  CHG  2  33   1  35  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(6Z,8E,10E)-3-Hydroxy-N-[(2E,4E)-6-hydroxy-9-{8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl}-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenimidate	Generator

Chemical Formula

C₃₆H₅₃N₃O₁₀

Average Mass

687.8310 Da

Monoisotopic Mass

687.37309 Da

IUPAC Name

{[(2E,4E,6Z,8Z,10R)-10-hydroxy-11-{[(2E,4E,6R,7S,9S)-6-hydroxy-9-[(1S,4R,7S,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-yl]nitro}-lambda1-oxidanyl

Traditional Name

[(2E,4E,6Z,8Z,10R)-10-hydroxy-11-{[(2E,4E,6R,7S,9S)-6-hydroxy-9-[(1S,4R,7S,8S)-8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-ylnitro]-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

COC(CC(C)C(O)\C=C\C=C\CNC(=O)C(C)(C)C(O)C(\C)=C/C=C\C=C\C(\C)=C(/C)[N+]([O-])=O)C1(O)C(C)C(=O)N(C)C11C(C)OC1=O

InChI Identifier

InChI=1S/C36H53N3O10/c1-22(26(5)39(46)47)17-13-11-14-18-23(2)30(41)34(7,8)32(43)37-20-16-12-15-19-28(40)24(3)21-29(48-10)36(45)25(4)31(42)38(9)35(36)27(6)49-33(35)44/h11-19,24-25,27-30,40-41,45H,20-21H2,1-10H3,(H,37,43)/b14-11-,16-12+,17-13+,19-15+,23-18-,26-22+

InChI Key

NSTDWVVCICGULY-RLJWGYAPSA-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
Streptomyces	NPAtlas	15730252

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	4.2	ALOGPS
logP	2.63	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-0.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.77 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	189.48 m³·mol⁻¹	ChemAxon
Polarizability	76.15 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

NPA000037

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9356616

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11181528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Manam RR, Teisan S, White DJ, Nicholson B, Grodberg J, Neuteboom ST, Lam KS, Mosca DA, Lloyd GK, Potts BC: Lajollamycin, a nitro-tetraene spiro-beta-lactone-gamma-lactam antibiotic from the marine actinomycete Streptomyces nodosus. J Nat Prod. 2005 Feb;68(2):240-3. doi: 10.1021/np049725x. [PubMed:15730252 ]

Showing NP-Card for Lajollamycin (NP0005714)

MOL for NP0005714 (Lajollamycin)

3D MOL for NP0005714 (Lajollamycin)

3D SDF for NP0005714 (Lajollamycin)

3D-SDF for NP0005714 (Lajollamycin)

PDB for NP0005714 (Lajollamycin)

3D PDB for NP0005714 (Lajollamycin)

SMILES for NP0005714 (Lajollamycin)

INCHI for NP0005714 (Lajollamycin)

Structure for NP0005714 (Lajollamycin)

3D Structure for NP0005714 (Lajollamycin)