NP-MRD: Showing NP-Card for Luminmycin B (NP0011026)

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Record Information

Version

2.0

Created at

2021-01-05 20:50:38 UTC

Updated at

2021-07-15 17:07:45 UTC

NP-MRD ID

NP0011026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Luminmycin B

Provided By

NPAtlas

Description

Luminmycin B is found in Photorhabdus luminescens. Luminmycin B was first documented in 2012 (PMID: 22909174). Based on a literature review very few articles have been published on Luminmycin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121363D          

 86 85  0  0  0  0            999 V2000
   12.1612    0.2036   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190    0.6174    1.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3093   -0.2894    1.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9064   -0.0762    1.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8873   -0.9022    2.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5182   -0.7071    1.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0997    0.7180    1.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7698    1.0344    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.1888    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.6957    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.0717   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.4696   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    1.6800   -0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.4261   -1.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.1800   -1.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8838   -0.5112   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -1.7388   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.2272   -0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728   -0.5340   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7787   -0.2520    1.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6295   -0.9505    2.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5069   -2.4725    2.0531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4019   -3.1448    3.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7357   -2.6740    2.8566 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3163   -0.1576   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508    0.0129   -2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5730    0.0590   -0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438    0.4533   -1.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7016   -0.7163   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4098    1.6503   -0.4089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8322    1.4270    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    2.8635   -0.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2786    3.2206   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3974    2.7373   -2.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1156    4.2092   -2.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.1015   -3.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1364    0.4242   -4.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -1.4412   -3.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1022   -0.8819   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1001    0.5964   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    0.6707   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8319    1.6450    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2717    0.5896    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5617   -1.3501    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360   -0.0311    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -0.3741    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9996    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -0.6005    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744   -1.9856    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642   -1.3073    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763   -1.0619    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.0205    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    1.4117    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    2.0778    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -0.8279    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.7523    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -1.1414   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.4301   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.2470   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    1.2308   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -1.6146   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    0.8719    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -0.5165    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -0.7054    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -0.7909    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -2.7210    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -2.7089    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981   -4.2390    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -2.8658    4.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -3.2443    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -2.5678    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732   -0.0317    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734    0.6861   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4310   -0.5022   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -0.7043   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1966   -1.6816   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3635    1.8102   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1127    1.6612    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    2.7267   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797    3.7064   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851    5.1027   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    0.4230   -3.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.5037   -4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.3266   -3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.0598   -5.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -2.0190   -3.1972 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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  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
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M  END

     RDKit          3D

 86 85  0  0  0  0  0  0  0  0999 V2000
   12.1612    0.2036   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190    0.6174    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3093   -0.2894    1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9064   -0.0762    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -0.9022    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -0.7071    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997    0.7180    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    1.0344    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.1888    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.6957    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4399   -2.7210    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -2.7089    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981   -4.2390    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -2.8658    4.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -3.2443    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -2.5678    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732   -0.0317    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734    0.6861   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4310   -0.5022   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -0.7043   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1966   -1.6816   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3635    1.8102   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1127    1.6612    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    2.7267   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797    3.7064   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851    5.1027   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    0.4230   -3.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.5037   -4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.3266   -3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.0598   -5.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -2.0190   -3.1972 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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  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
  9 55  1  0
 10 56  1  0
 11 57  1  0
 14 58  1  0
 15 59  1  6
 18 60  1  0
 19 61  1  1
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 27 72  1  0
 28 73  1  6
 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  6
 31 78  1  0
 32 79  1  0
 32 80  1  0
 35 81  1  0
 36 82  1  6
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
M  END


  Mrv1652307012121363D          

 86 85  0  0  0  0            999 V2000
   12.1612    0.2036   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190    0.6174    1.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3093   -0.2894    1.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9064   -0.0762    1.3444 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8873   -0.9022    2.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5182   -0.7071    1.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0997    0.7180    1.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7698    1.0344    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.1888    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.6957    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.0717   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.4696   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    1.6800   -0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.4261   -1.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.1800   -1.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8838   -0.5112   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -1.7388   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.2272   -0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728   -0.5340   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7787   -0.2520    1.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6295   -0.9505    2.2929 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5069   -2.4725    2.0531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4019   -3.1448    3.0806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7357   -2.6740    2.8566 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3163   -0.1576   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2508    0.0129   -2.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5730    0.0590   -0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7438    0.4533   -1.0257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7016   -0.7163   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4098    1.6503   -0.4089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8322    1.4270    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    2.8635   -0.5611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2786    3.2206   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3974    2.7373   -2.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1156    4.2092   -2.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.1015   -3.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1364    0.4242   -4.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -1.4412   -3.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1022   -0.8819   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1001    0.5964   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    0.6707   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8319    1.6450    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2717    0.5896    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5617   -1.3501    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360   -0.0311    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -0.3741    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9996    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -0.6005    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744   -1.9856    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642   -1.3073    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763   -1.0619    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.0205    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    1.4117    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    2.0778    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -0.8279    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.7523    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -1.1414   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.4301   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.2470   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    1.2308   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -1.6146   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    0.8719    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -0.5165    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -0.7054    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -0.7909    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -2.7210    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -2.7089    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981   -4.2390    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -2.8658    4.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -3.2443    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -2.5678    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732   -0.0317    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734    0.6861   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4310   -0.5022   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -0.7043   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1966   -1.6816   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3635    1.8102   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1127    1.6612    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    2.7267   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797    3.7064   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851    5.1027   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    0.4230   -3.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.5037   -4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.3266   -3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.0598   -5.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -2.0190   -3.1972 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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  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
  9 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  6  0  0  0
 18 60  1  0  0  0  0
 19 61  1  1  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  6  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  6  0  0  0
 31 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  6  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011026

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48N4O7/c1-4-5-6-7-8-9-10-11-12-16-23(34)31-25(20(3)32)27(38)30-21(15-13-14-17-28)26(37)29-19(2)22(33)18-24(35)36/h10-12,16,19-22,25,32-33H,4-9,13-15,17-18,28H2,1-3H3,(H,29,37)(H,30,38)(H,31,34)(H,35,36)/b11-10+,16-12+/t19-,20+,21-,22-,25-/m0/s1

> <INCHI_KEY>
JRFQUOXEKACVEL-AVHFMUBGSA-N

> <FORMULA>
C27H48N4O7

> <MOLECULAR_WEIGHT>
540.702

> <EXACT_MASS>
540.352299902

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.39690987636201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S)-4-[(2S)-6-amino-2-[(2S,3R)-2-[(2E,4E)-dodeca-2,4-dienamido]-3-hydroxybutanamido]hexanamido]-3-hydroxypentanoic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.0661205290611326

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.325431158369284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.769948222791231

> <JCHEM_PKA_STRONGEST_BASIC>
10.20056295026641

> <JCHEM_POLAR_SURFACE_AREA>
191.07999999999996

> <JCHEM_REFRACTIVITY>
146.6432

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-4-[(2S)-6-amino-2-[(2S,3R)-2-[(2E,4E)-dodeca-2,4-dienamido]-3-hydroxybutanamido]hexanamido]-3-hydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 85  0  0  0  0  0  0  0  0999 V2000
   12.1612    0.2036   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190    0.6174    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3093   -0.2894    1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9064   -0.0762    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -0.9022    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -0.7071    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997    0.7180    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    1.0344    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.1888    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.6957    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.0717   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.4696   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    1.6800   -0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.4261   -1.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.1800   -1.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7787   -0.2520    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -0.9505    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -2.4725    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019   -3.1448    3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7016   -0.7163   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4098    1.6503   -0.4089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8322    1.4270    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    2.8635   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2786    3.2206   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3974    2.7373   -2.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1156    4.2092   -2.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.1015   -3.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1364    0.4242   -4.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -1.4412   -3.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1022   -0.8819   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1001    0.5964   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    0.6707   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8319    1.6450    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2717    0.5896    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5617   -1.3501    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360   -0.0311    3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -0.3741    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9996    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8078   -0.6005    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744   -1.9856    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642   -1.3073    2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763   -1.0619    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    1.0205    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    1.4117    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    2.0778    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -0.8279    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.7523    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -1.1414   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.4301   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.2470   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    1.2308   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -1.6146   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    0.8719    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -0.5165    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -0.7054    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -0.7909    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -2.7210    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -2.7089    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981   -4.2390    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -2.8658    4.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -3.2443    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -2.5678    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732   -0.0317    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734    0.6861   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4310   -0.5022   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -0.7043   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1966   -1.6816   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3635    1.8102   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1127    1.6612    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5453    2.7267   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0797    3.7064   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0851    5.1027   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436    0.4230   -3.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103    1.5037   -4.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.3266   -3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.0598   -5.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -2.0190   -3.1972 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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 15 36  1  0
 36 37  1  0
 36 38  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
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 14 58  1  0
 15 59  1  6
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 19 61  1  1
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 28 73  1  6
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 32 80  1  0
 35 81  1  0
 36 82  1  6
 37 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
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      12.161   0.204  -0.336  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.219   0.617   1.121  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.309  -0.289   1.947  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.906  -0.076   1.344  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.887  -0.902   2.046  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.518  -0.707   1.454  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.100   0.718   1.555  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.770   1.034   1.036  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.912   0.189   0.492  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.612   0.696   0.023  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.691  -0.072  -0.533  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.410   0.470  -0.986  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.204   1.680  -0.844  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.468  -0.426  -1.567  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.785   0.180  -1.997  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.884  -0.511  -1.269  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.741  -1.739  -1.086  0.00  0.00           O+0
HETATM   18  N   UNK     0      -2.991   0.227  -0.835  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.073  -0.534  -0.107  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.779  -0.252   1.315  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.630  -0.951   2.293  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.507  -2.473   2.053  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.402  -3.145   3.081  0.00  0.00           C+0
HETATM   24  N   UNK     0      -6.736  -2.674   2.857  0.00  0.00           N+0
HETATM   25  C   UNK     0      -5.316  -0.158  -0.732  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.251   0.013  -2.034  0.00  0.00           O+0
HETATM   27  N   UNK     0      -6.573   0.059  -0.199  0.00  0.00           N+0
HETATM   28  C   UNK     0      -7.744   0.453  -1.026  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.702  -0.716  -1.122  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.410   1.650  -0.409  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.832   1.427   0.905  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.539   2.864  -0.561  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.279   3.221  -1.963  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.397   2.737  -2.697  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.116   4.209  -2.519  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.034  -0.102  -3.471  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.136   0.424  -4.315  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.136  -1.441  -3.761  0.00  0.00           O+0
HETATM   39  H   UNK     0      12.102  -0.882  -0.490  0.00  0.00           H+0
HETATM   40  H   UNK     0      13.100   0.596  -0.804  0.00  0.00           H+0
HETATM   41  H   UNK     0      11.317   0.671  -0.865  0.00  0.00           H+0
HETATM   42  H   UNK     0      11.832   1.645   1.199  0.00  0.00           H+0
HETATM   43  H   UNK     0      13.272   0.590   1.446  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.562  -1.350   1.746  0.00  0.00           H+0
HETATM   45  H   UNK     0      11.336  -0.031   3.005  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.982  -0.374   0.295  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.674   1.000   1.494  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.808  -0.601   3.131  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.174  -1.986   2.084  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.764  -1.307   2.039  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.576  -1.062   0.401  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.212   1.020   2.639  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.807   1.412   1.018  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.453   2.078   1.105  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.199  -0.828   0.415  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.361   1.752   0.125  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.941  -1.141  -0.638  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.627  -1.430  -1.687  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.855   1.247  -1.825  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.072   1.231  -0.995  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.849  -1.615  -0.364  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.774   0.872   1.482  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.698  -0.517   1.571  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.665  -0.705   2.385  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.190  -0.791   3.352  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.440  -2.721   2.198  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.794  -2.709   1.031  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.298  -4.239   2.948  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.999  -2.866   4.066  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.410  -3.244   3.401  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.990  -2.568   1.850  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.773  -0.032   0.812  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.373   0.686  -2.017  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.431  -0.502  -1.930  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.311  -0.704  -0.181  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.197  -1.682  -1.209  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.364   1.810  -0.999  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.113   1.661   1.573  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.545   2.727  -0.056  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.080   3.706  -0.036  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.085   5.103  -2.016  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.944   0.423  -3.822  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.010   1.504  -4.494  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.102   0.327  -3.743  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.187  -0.060  -5.301  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.576  -2.019  -3.197  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   55                                                  
CONECT   10    9   11   56                                                  
CONECT   11   10   12   57                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   58                                                  
CONECT   15   14   16   36   59                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   60                                                  
CONECT   19   18   20   25   61                                             
CONECT   20   19   21   62   63                                             
CONECT   21   20   22   64   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   70   71                                                  
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   72                                                  
CONECT   28   27   29   30   73                                             
CONECT   29   28   74   75   76                                             
CONECT   30   28   31   32   77                                             
CONECT   31   30   78                                                       
CONECT   32   30   33   79   80                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   81                                                       
CONECT   36   15   37   38   82                                             
CONECT   37   36   83   84   85                                             
CONECT   38   36   86                                                       
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    9                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  170    0
END

RDKit          3D

86 85  0  0  0  0  0  0  0  0999 V2000
   12.1612    0.2036   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2190    0.6174    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3093   -0.2894    1.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9064   -0.0762    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -0.9022    2.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -0.7071    1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0997    0.7180    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698    1.0344    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.1888    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    0.6957    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.0717   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.4696   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    1.6800   -0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.4261   -1.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.1800   -1.9972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8838   -0.5112   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -1.7388   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.2272   -0.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728   -0.5340   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7787   -0.2520    1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295   -0.9505    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -2.4725    2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019   -3.1448    3.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8322    1.4270    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8070    1.4117    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    2.0778    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995   -0.8279    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.7523    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407   -1.1414   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.4301   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.2470   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    1.2308   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -1.6146   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7740    0.8719    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -0.5165    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -0.7054    2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -0.7909    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399   -2.7210    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939   -2.7089    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981   -4.2390    2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9991   -2.8658    4.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4099   -3.2443    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9901   -2.5678    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7732   -0.0317    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3734    0.6861   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4310   -0.5022   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3114   -0.7043   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5756   -2.0190   -3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  1 39  1  0
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 38 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4S)-4-{[(2S)-6-amino-2-{[(2S,3R)-1,3-dihydroxy-2-{[(2E,4E)-1-hydroxydodeca-2,4-dien-1-ylidene]amino}butylidene]amino}-1-hydroxyhexylidene]amino}-3-hydroxypentanoate	Generator

Chemical Formula

C₂₇H₄₈N₄O₇

Average Mass

540.7020 Da

Monoisotopic Mass

540.35230 Da

IUPAC Name

(3S,4S)-4-[(2S)-6-amino-2-[(2S,3R)-2-[(2E,4E)-dodeca-2,4-dienamido]-3-hydroxybutanamido]hexanamido]-3-hydroxypentanoic acid

Traditional Name

(3S,4S)-4-[(2S)-6-amino-2-[(2S,3R)-2-[(2E,4E)-dodeca-2,4-dienamido]-3-hydroxybutanamido]hexanamido]-3-hydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\C=C\C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)CC(O)=O

InChI Identifier

InChI=1S/C27H48N4O7/c1-4-5-6-7-8-9-10-11-12-16-23(34)31-25(20(3)32)27(38)30-21(15-13-14-17-28)26(37)29-19(2)22(33)18-24(35)36/h10-12,16,19-22,25,32-33H,4-9,13-15,17-18,28H2,1-3H3,(H,29,37)(H,30,38)(H,31,34)(H,35,36)/b11-10+,16-12+/t19-,20+,21-,22?,25-/m0/s1

InChI Key

JRFQUOXEKACVEL-AVHFMUBGSA-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
Photorhabdus luminescens	NPAtlas	22909174

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.66	ALOGPS
logP	-1.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	191.08 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	146.64 m³·mol⁻¹	ChemAxon
Polarizability	61.4 Å³	ChemAxon
Number of Rings	0	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

NPA006926

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28533845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71449213

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bian X, Plaza A, Zhang Y, Muller R: Luminmycins A-C, cryptic natural products from Photorhabdus luminescens identified by heterologous expression in Escherichia coli. J Nat Prod. 2012 Sep 28;75(9):1652-5. doi: 10.1021/np300444e. Epub 2012 Aug 21. [PubMed:22909174 ]

Showing NP-Card for Luminmycin B (NP0011026)

MOL for NP0011026 (Luminmycin B)

3D MOL for NP0011026 (Luminmycin B)

3D SDF for NP0011026 (Luminmycin B)

3D-SDF for NP0011026 (Luminmycin B)

PDB for NP0011026 (Luminmycin B)

3D PDB for NP0011026 (Luminmycin B)

SMILES for NP0011026 (Luminmycin B)

INCHI for NP0011026 (Luminmycin B)

Structure for NP0011026 (Luminmycin B)

3D Structure for NP0011026 (Luminmycin B)