NP-MRD: Showing NP-Card for methyl tumonoate B (NP0001584)

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Record Information

Version

2.0

Created at

2020-09-23 01:57:29 UTC

Updated at

2021-08-10 02:55:26 UTC

NP-MRD ID

NP0001584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl tumonoate B

Provided By

NPAtlas

Description

(2S)-1-methoxy-1-oxopropan-2-yl (2R,3S)-2-[(2S)-1-[(2R,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylpentanoate belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. methyl tumonoate B is found in Lyngbya majuscula. methyl tumonoate B was first documented in 1999 (PMID: 10096859). Based on a literature review very few articles have been published on (2S)-1-methoxy-1-oxopropan-2-yl (2R,3S)-2-[(2S)-1-[(2R,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylpentanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

 87 87  0  0  0  0            999 V2000
   10.4248   -2.0028    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -2.0640    0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3087   -1.0861   -0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7820   -1.1263   -0.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2162   -0.1630   -1.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6394    1.2499   -1.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2033    1.8050    0.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7247    1.7363    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    1.1561    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    0.4925    2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.1636    0.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1154    1.9362   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -0.1959    0.6513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1355   -1.1812    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.0894    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -0.3998   -1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    0.3007    1.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.6246    2.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0638    2.0223    2.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1069    1.9657    1.3139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9603    0.5033    0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5471    0.3843   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.1780   -1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.5170   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    0.4182   -1.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4942   -0.7944   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867   -1.0449   -2.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817   -1.6329   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -2.7790   -0.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5867   -4.0381   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3380   -2.6614    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1749   -3.5642    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3346   -1.5438    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2301   -1.4449    2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    1.6688   -2.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1513    1.5363   -3.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    1.9004   -1.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2311    3.1311   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6479   -1.7270   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9283   -2.9667    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8318   -1.1835    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467   -1.7217    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962   -3.0514    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021   -0.0801   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -1.3972   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -1.0045    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -2.1501   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5589   -0.5067   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.2379   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102    1.4163   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    1.8641   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    1.2473    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    2.8809    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    2.2061   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -0.5948    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    0.7827    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    0.8285    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.7472    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.3756   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.6241   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -1.7301    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.8148    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -2.0002    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.0841    2.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    0.5602    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    2.3189    3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.7000    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    2.1338    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    2.6645    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.1101    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    0.2356   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816   -2.9455   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -3.8786    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -4.4713   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512   -4.8139    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5856   -1.3721    3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8920   -2.3177    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7808   -0.4874    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    2.5178   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.5230   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    1.1560   -3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    0.8868   -4.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    1.0101   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9107    1.9518   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    3.5485   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113    3.9592   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3284    2.8785   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 17  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  1  0  0  0
 12 59  1  0  0  0  0
 13 60  1  6  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 18 64  1  0  0  0  0
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 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  1  0  0  0
 25 71  1  6  0  0  0
 29 72  1  6  0  0  0
 30 73  1  0  0  0  0
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 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
M  END

     RDKit          3D

 87 87  0  0  0  0  0  0  0  0999 V2000
   10.4248   -2.0028    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -2.0640    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3087   -1.0861   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -1.1263   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -0.1630   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394    1.2499   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033    1.8050    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    1.7363    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    1.1561    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    0.4925    2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.1636    0.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1154    1.9362   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -0.1959    0.6513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1355   -1.1812    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.0894    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -0.3998   -1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    0.3007    1.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.6246    2.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    2.0223    2.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    1.9657    1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    0.5033    0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5471    0.3843   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.1780   -1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.5170   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    0.4182   -1.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4942   -0.7944   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867   -1.0449   -2.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817   -1.6329   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -2.7790   -0.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5867   -4.0381   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3380   -2.6614    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1749   -3.5642    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3346   -1.5438    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2301   -1.4449    2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    1.6688   -2.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1513    1.5363   -3.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    1.9004   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2311    3.1311   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6479   -1.7270   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9283   -2.9667    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8318   -1.1835    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467   -1.7217    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962   -3.0514    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021   -0.0801   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -1.3972   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -1.0045    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -2.1501   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5589   -0.5067   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.2379   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102    1.4163   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    1.8641   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    1.2473    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    2.8809    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    2.2061   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -0.5948    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    0.7827    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    0.8285    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.7472    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.3756   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.6241   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -1.7301    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.8148    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -2.0002    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.0841    2.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    0.5602    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    2.3189    3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.7000    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    2.1338    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    2.6645    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.1101    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    0.2356   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816   -2.9455   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -3.8786    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -4.4713   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512   -4.8139    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5856   -1.3721    3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8920   -2.3177    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7808   -0.4874    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    2.5178   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.5230   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    1.1560   -3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    0.8868   -4.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    1.0101   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9107    1.9518   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    3.5485   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113    3.9592   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3284    2.8785   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 25 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 21 17  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  2 43  1  0
  3 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
 10 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  1
 12 59  1  0
 13 60  1  6
 14 61  1  0
 14 62  1  0
 14 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  1
 25 71  1  6
 29 72  1  6
 30 73  1  0
 30 74  1  0
 30 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  6
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
M  END


  Mrv1652307012117043D          

 87 87  0  0  0  0            999 V2000
   10.4248   -2.0028    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -2.0640    0.3412 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3087   -1.0861   -0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7820   -1.1263   -0.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2162   -0.1630   -1.4974 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6394    1.2499   -1.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2033    1.8050    0.0016 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7247    1.7363    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    1.1561    0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    0.4925    2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    1.1636    0.8291 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1154    1.9362   -0.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -0.1959    0.6513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1355   -1.1812    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.0894    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -0.3998   -1.0163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    0.3007    1.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.6246    2.4459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0638    2.0223    2.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1069    1.9657    1.3139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9603    0.5033    0.7802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5471    0.3843   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.1780   -1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.5170   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    0.4182   -1.8320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4942   -0.7944   -1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1867   -1.0449   -2.7928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5817   -1.6329   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -2.7790   -0.6379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5867   -4.0381   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3380   -2.6614    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1749   -3.5642    0.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3346   -1.5438    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2301   -1.4449    2.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4440    1.6688   -2.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1513    1.5363   -3.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4383    1.9004   -1.0017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2311    3.1311   -1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6479   -1.7270   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9283   -2.9667    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8318   -1.1835    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6467   -1.7217    1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962   -3.0514    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021   -0.0801   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220   -1.3972   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -1.0045    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -2.1501   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5589   -0.5067   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -0.2379   -1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102    1.4163   -1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116    1.8641   -2.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252    1.2473    0.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    2.8809    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1415    2.2061   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6833   -0.5948    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    0.7827    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    0.8285    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    1.7472    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.3756   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -0.6241   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -1.7301    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.8148    2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491   -2.0002    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.0841    2.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    0.5602    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    2.3189    3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    2.7000    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    2.1338    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    2.6645    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.1101    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094    0.2356   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9816   -2.9455   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -3.8786    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2413   -4.4713   -1.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512   -4.8139    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5856   -1.3721    3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8920   -2.3177    2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7808   -0.4874    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    2.5178   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2981    2.5230   -3.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    1.1560   -3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    0.8868   -4.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1240    1.0101   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9107    1.9518   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    3.5485   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113    3.9592   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3284    2.8785   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 17  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  1  0  0  0
 12 59  1  0  0  0  0
 13 60  1  6  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 14 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 70  1  1  0  0  0
 25 71  1  6  0  0  0
 29 72  1  6  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  6  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[C@@]([H])(C(=O)O[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H49NO8/c1-8-10-11-12-13-14-16-20(4)24(31)21(5)26(32)30-18-15-17-23(30)28(34)38-25(19(3)9-2)29(35)37-22(6)27(33)36-7/h16,19,21-25,31H,8-15,17-18H2,1-7H3/b20-16+/t19-,21+,22-,23-,24+,25+/m0/s1

> <INCHI_KEY>
RYWKXTITOBZASH-CKTSFAFJSA-N

> <FORMULA>
C29H49NO8

> <MOLECULAR_WEIGHT>
539.71

> <EXACT_MASS>
539.345817542

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.9180205189232

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-methoxy-1-oxopropan-2-yl (2R,3S)-2-[(2S)-1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylpentanoate

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.427218140000001

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.154888885304072

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2454221757930548

> <JCHEM_POLAR_SURFACE_AREA>
119.44000000000001

> <JCHEM_REFRACTIVITY>
144.06159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-methoxy-1-oxopropan-2-yl (2R,3S)-2-[(2S)-1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 87  0  0  0  0  0  0  0  0999 V2000
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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      10.425  -2.003   0.172  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.939  -2.064   0.341  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.309  -1.086  -0.659  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.782  -1.126  -0.509  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.216  -0.163  -1.497  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.639   1.250  -1.339  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.203   1.805   0.002  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.725   1.736   0.028  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.995   1.156   0.958  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.621   0.493   2.116  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.492   1.164   0.829  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.115   1.936  -0.301  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.914  -0.196   0.651  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.135  -1.181   1.736  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.482  -0.089   0.214  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.316  -0.400  -1.016  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.585   0.301   1.011  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.456   0.625   2.446  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.064   2.022   2.409  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.107   1.966   1.314  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.960   0.503   0.780  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.547   0.384  -0.523  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.976   0.178  -1.593  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.956   0.517  -0.611  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.628   0.418  -1.832  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.494  -0.794  -1.770  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.187  -1.045  -2.793  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.582  -1.633  -0.694  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.402  -2.779  -0.638  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.587  -4.038  -0.405  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.338  -2.661   0.509  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.175  -3.564   0.769  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.335  -1.544   1.355  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.230  -1.445   2.443  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.444   1.669  -2.129  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.151   1.536  -3.437  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.438   1.900  -1.002  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.231   3.131  -1.308  0.00  0.00           C+0
HETATM   39  H   UNK     0      10.648  -1.727  -0.887  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.928  -2.967   0.422  0.00  0.00           H+0
HETATM   41  H   UNK     0      10.832  -1.184   0.798  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.647  -1.722   1.359  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.496  -3.051   0.178  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.702  -0.080  -0.514  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.522  -1.397  -1.699  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.485  -1.004   0.526  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.447  -2.150  -0.824  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.559  -0.507  -2.512  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.107  -0.238  -1.535  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.710   1.416  -1.481  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.112   1.864  -2.108  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.725   1.247   0.771  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.540   2.881   0.023  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.141   2.206  -0.799  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.683  -0.595   2.013  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.086   0.783   3.080  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.668   0.829   2.329  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.141   1.747   1.683  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.057   1.376  -1.112  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.475  -0.624  -0.254  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.159  -1.730   1.901  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.423  -0.815   2.713  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.849  -2.000   1.418  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.185  -0.084   2.953  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.533   0.560   2.842  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.488   2.319   3.385  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.234   2.700   2.087  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.126   2.134   1.670  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.875   2.664   0.494  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.502  -0.110   1.567  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.909   0.236  -2.646  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.982  -2.946  -1.554  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.748  -3.879   0.284  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.241  -4.471  -1.388  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.251  -4.814   0.029  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.586  -1.372   3.366  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.892  -2.318   2.532  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.781  -0.487   2.393  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.762   2.518  -2.163  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.298   2.523  -3.950  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.196   1.156  -3.239  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.637   0.887  -4.162  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.124   1.010  -0.910  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.911   1.952  -0.028  0.00  0.00           H+0
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HETATM   86  H   UNK     0      -7.011   3.959  -0.590  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.328   2.878  -1.283  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42   43                                             
CONECT    3    2    4   44   45                                             
CONECT    4    3    5   46   47                                             
CONECT    5    4    6   48   49                                             
CONECT    6    5    7   50   51                                             
CONECT    7    6    8   52   53                                             
CONECT    8    7    9   54                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   55   56   57                                             
CONECT   11    9   12   13   58                                             
CONECT   12   11   59                                                       
CONECT   13   11   14   15   60                                             
CONECT   14   13   61   62   63                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   64   65                                             
CONECT   19   18   20   66   67                                             
CONECT   20   19   21   68   69                                             
CONECT   21   20   22   17   70                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   35   71                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31   72                                             
CONECT   30   29   73   74   75                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   76   77   78                                             
CONECT   35   25   36   37   79                                             
CONECT   36   35   80   81   82                                             
CONECT   37   35   38   83   84                                             
CONECT   38   37   85   86   87                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   25                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  174    0
END

RDKit          3D

87 87  0  0  0  0  0  0  0  0999 V2000
   10.4248   -2.0028    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9392   -2.0640    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6394    1.2499   -1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-1-Methoxy-1-oxopropan-2-yl (2R,3S)-2-[(2S)-1-[(2R,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylpentanoic acid	Generator

Chemical Formula

C₂₉H₄₉NO₈

Average Mass

539.7100 Da

Monoisotopic Mass

539.34582 Da

IUPAC Name

(2S)-1-methoxy-1-oxopropan-2-yl (2R,3S)-2-[(2S)-1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylpentanoate

Traditional Name

(2S)-1-methoxy-1-oxopropan-2-yl (2R,3S)-2-[(2S)-1-[(2R,3S,4E)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[C@@]([H])(C(=O)O[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H49NO8/c1-8-10-11-12-13-14-16-20(4)24(31)21(5)26(32)30-18-15-17-23(30)28(34)38-25(19(3)9-2)29(35)37-22(6)27(33)36-7/h16,19,21-25,31H,8-15,17-18H2,1-7H3/b20-16+/t19-,21+,22-,23-,24+,25+/m0/s1

InChI Key

RYWKXTITOBZASH-CKTSFAFJSA-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
Lyngbya majuscula	NPAtlas	10096859

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Alpha-amino acid ester
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Monosaccharide
Tertiary carboxylic acid amide
Pyrrolidine
Methyl ester
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
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
logP	5.26	ALOGPS
logP	5.43	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.15	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	119.44 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	144.06 m³·mol⁻¹	ChemAxon
Polarizability	60.92 Å³	ChemAxon
Number of Rings	1	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

NPA016939

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10477628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21775357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Harrigan GG, Luesch H, Yoshida WY, Moore RE, Nagle DG, Biggs J, Park PU, Paul VJ: Tumonoic acids, novel metabolites from a cyanobacterial assemblage of Lyngbya majuscula and Schizothrix calcicola. J Nat Prod. 1999 Mar;62(3):464-7. doi: 10.1021/np980460u. [PubMed:10096859 ]

Showing NP-Card for methyl tumonoate B (NP0001584)

MOL for NP0001584 (methyl tumonoate B)

3D MOL for NP0001584 (methyl tumonoate B)

3D SDF for NP0001584 (methyl tumonoate B)

3D-SDF for NP0001584 (methyl tumonoate B)

PDB for NP0001584 (methyl tumonoate B)

3D PDB for NP0001584 (methyl tumonoate B)

SMILES for NP0001584 (methyl tumonoate B)

INCHI for NP0001584 (methyl tumonoate B)

Structure for NP0001584 (methyl tumonoate B)

3D Structure for NP0001584 (methyl tumonoate B)