NP-MRD: Showing NP-Card for 13-epi-dorrigocin A (NP0005682)

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Record Information

Version

1.0

Created at

2020-12-09 02:52:00 UTC

Updated at

2021-07-15 16:52:42 UTC

NP-MRD ID

NP0005682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-epi-dorrigocin A

Provided By

NPAtlas

Description

13-epi-dorrigocin A is found in Streptomyces and Streptomyces platensis. It was first documented in 2005 (PMID: 15700980). Based on a literature review very few articles have been published on (2E,6E,8S,9S,10R,13S,14S)-9,13-dihydroxy-18-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

 77 77  0  0  0  0            999 V2000
    4.4743    1.8369   -2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.5289   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.2222   -0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2788    0.1503    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.9471    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -0.8837    1.8129 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0528   -1.5365    1.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6278   -0.8230    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.2431    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602    0.4457   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.9944   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    0.4984   -2.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.4871   -0.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1544   -1.8172   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.2747    0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4985    0.5957    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.5397    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -0.2954   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.9378   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.3088    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9668   -2.4620    0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.7583    0.9671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5634   -1.9844    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.1549    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.2215   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881    0.9392    1.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4106    1.8002    0.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2734    1.0282   -0.6978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1789    0.0229   -0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1292    0.6946    0.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1064    1.5278    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2858    2.7360    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8140    0.8402   -0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026   -0.4222   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0662   -1.2697   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824   -0.7707   -1.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9462    1.1639   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    1.7909   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.9047   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.2486   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.0949    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -1.8869    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.1834    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -1.3319    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -1.4364    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297   -2.6051    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -0.7793   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525   -0.3169    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227    0.3311   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.5606   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -2.3736   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.2456   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1077    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    1.2790    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.3639    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.5072    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.7242   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    1.6156   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.5826   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -1.6439   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.3781    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.3760    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -1.5739    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.7768    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -2.2509    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.2524    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    1.6444    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    2.4110    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336    2.5307   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.7897   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.5978   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784   -0.6839    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5638    1.3011    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6847   -0.1404    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6711    1.2548   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907   -0.6089   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850   -1.8637   -0.9063 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  2  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
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 29  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  6  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  6  0  0  0
 14 51  1  0  0  0  0
 15 52  1  6  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
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 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  1  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 33 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
M  END

     RDKit          3D

 77 77  0  0  0  0  0  0  0  0999 V2000
    4.4743    1.8369   -2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.5289   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.2222   -0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2788    0.1503    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.9471    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -0.8837    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -1.5365    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -0.8230    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.2431    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602    0.4457   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.9944   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    0.4984   -2.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.4871   -0.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1544   -1.8172   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.2747    0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4985    0.5957    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.5397    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -0.2954   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.9378   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.3088    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9668   -2.4620    0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.7583    0.9671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5634   -1.9844    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.1549    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.2215   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881    0.9392    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2734    1.0282   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1789    0.0229   -0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1292    0.6946    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1064    1.5278    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2858    2.7360    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8140    0.8402   -0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026   -0.4222   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0662   -1.2697   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824   -0.7707   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    1.1639   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    1.7909   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.9047   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.2486   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.0949    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -1.8869    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.1834    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -1.3319    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -1.4364    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297   -2.6051    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -0.7793   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525   -0.3169    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5767   -0.5606   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0724    0.2524    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0337    2.4110    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9754    1.7897   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.5978   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784   -0.6839    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5638    1.3011    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6847   -0.1404    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7850   -1.8637   -0.9063 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  2  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
 10 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 29  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 12 49  1  0
 13 50  1  6
 14 51  1  0
 15 52  1  6
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  6
 21 61  1  0
 22 62  1  1
 23 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  1
 30 73  1  0
 30 74  1  0
 33 75  1  0
 36 76  1  0
 36 77  1  0
M  END


  Mrv1652307012118043D          

 77 77  0  0  0  0            999 V2000
    4.4743    1.8369   -2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.5289   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.2222   -0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2788    0.1503    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.9471    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -0.8837    1.8129 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0528   -1.5365    1.4107 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6278   -0.8230    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.2431    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602    0.4457   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.9944   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    0.4984   -2.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.4871   -0.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1544   -1.8172   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.2747    0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4985    0.5957    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.5397    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -0.2954   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.9378   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.3088    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9668   -2.4620    0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.7583    0.9671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5634   -1.9844    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.1549    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.2215   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881    0.9392    1.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4106    1.8002    0.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2734    1.0282   -0.6978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1789    0.0229   -0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1292    0.6946    0.9336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1064    1.5278    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2858    2.7360    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8140    0.8402   -0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026   -0.4222   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0662   -1.2697   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824   -0.7707   -1.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9462    1.1639   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    1.7909   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.9047   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.2486   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.0949    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -1.8869    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.1834    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -1.3319    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -1.4364    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297   -2.6051    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -0.7793   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525   -0.3169    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227    0.3311   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.5606   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -2.3736   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.2456   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1077    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    1.2790    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.3639    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.5072    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.7242   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    1.6156   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.5826   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -1.6439   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.3781    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.3760    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -1.5739    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.7768    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -2.2509    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.2524    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    1.6444    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    2.4110    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336    2.5307   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.7897   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.5978   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784   -0.6839    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5638    1.3011    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6847   -0.1404    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6711    1.2548   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907   -0.6089   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850   -1.8637   -0.9063 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  2  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
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 29  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  6  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  6  0  0  0
 14 51  1  0  0  0  0
 15 52  1  6  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 20 60  1  6  0  0  0
 21 61  1  0  0  0  0
 22 62  1  1  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  1  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 33 75  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])C([H])([H])C(=O)N([H])C(=O)C1([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,17-14+/t18-,19-,22+,26-,27+/m1/s1

> <INCHI_KEY>
HJCZOTBHYAPUHT-FFMZNCFZSA-N

> <FORMULA>
C27H41NO8

> <MOLECULAR_WEIGHT>
507.624

> <EXACT_MASS>
507.283217284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.64734305558628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.484132790333333

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.794744191284472

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.296749878392767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1492588692912573

> <JCHEM_POLAR_SURFACE_AREA>
150.23

> <JCHEM_REFRACTIVITY>
137.59910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 77  0  0  0  0  0  0  0  0999 V2000
    4.4743    1.8369   -2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.5289   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.2222   -0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2788    0.1503    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.9471    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -0.8837    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -1.5365    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -0.8230    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.2431    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602    0.4457   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.9944   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    0.4984   -2.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.4871   -0.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1544   -1.8172   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.2747    0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4985    0.5957    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.5397    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -0.2954   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.9378   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.3088    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9668   -2.4620    0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.7583    0.9671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5634   -1.9844    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.1549    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.2215   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881    0.9392    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    1.8002    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2734    1.0282   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1789    0.0229   -0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1292    0.6946    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1064    1.5278    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2858    2.7360    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8140    0.8402   -0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026   -0.4222   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0662   -1.2697   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824   -0.7707   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    1.1639   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    1.7909   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.9047   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.2486   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.0949    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -1.8869    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.1834    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -1.3319    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -1.4364    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297   -2.6051    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -0.7793   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525   -0.3169    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227    0.3311   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.5606   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -2.3736   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.2456   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1077    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    1.2790    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.3639    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.5072    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.7242   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    1.6156   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.5826   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -1.6439   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.3781    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.3760    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -1.5739    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.7768    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -2.2509    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.2524    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    1.6444    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    2.4110    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336    2.5307   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.7897   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.5978   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784   -0.6839    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5638    1.3011    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6847   -0.1404    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6711    1.2548   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907   -0.6089   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850   -1.8637   -0.9063 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  2  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
 10 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 29  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 12 49  1  0
 13 50  1  6
 14 51  1  0
 15 52  1  6
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  6
 21 61  1  0
 22 62  1  1
 23 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  1
 30 73  1  0
 30 74  1  0
 33 75  1  0
 36 76  1  0
 36 77  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       4.474   1.837  -2.594  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.056   1.529  -1.314  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.319   0.222  -0.933  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.279   0.150   0.176  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.768  -0.947   0.691  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.735  -0.884   1.813  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.053  -1.537   1.411  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.628  -0.823   0.237  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.821  -0.243   0.293  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.360   0.446  -0.861  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.480   0.994  -0.819  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.627   0.498  -2.027  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.037  -0.487  -0.743  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.154  -1.817  -0.353  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.004   0.275   0.063  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.498   0.596   1.462  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.799  -0.540   0.228  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.448  -0.295  -0.201  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.701   0.938  -0.940  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.512  -1.309   0.112  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.967  -2.462   0.670  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.607  -0.758   0.967  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.563  -1.984   1.307  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.551   0.155   0.227  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.533   0.222  -0.967  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.488   0.939   1.066  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.411   1.800   0.247  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.273   1.028  -0.698  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.179   0.023  -0.033  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.129   0.695   0.934  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.106   1.528   0.165  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.286   2.736   0.408  0.00  0.00           O+0
HETATM   33  N   UNK     0      -9.814   0.840  -0.861  0.00  0.00           N+0
HETATM   34  C   UNK     0      -9.303  -0.422  -1.268  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.066  -1.270  -1.793  0.00  0.00           O+0
HETATM   36  C   UNK     0      -7.882  -0.771  -1.090  0.00  0.00           C+0
HETATM   37  H   UNK     0       3.946   1.164  -3.299  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.575   1.791  -2.710  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.196   2.905  -2.766  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.830  -0.249  -1.826  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.603   1.095   0.597  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.473  -1.887   0.305  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.000   0.183   2.065  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.373  -1.332   2.741  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.759  -1.436   2.262  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.930  -2.605   1.176  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.054  -0.779  -0.680  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.352  -0.317   1.235  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.123   0.331  -2.899  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.577  -0.561  -1.779  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.393  -2.374  -0.644  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.815   1.246  -0.398  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.661   1.108   1.979  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.353   1.279   1.467  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.663  -0.364   1.978  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.895  -1.507   0.783  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.187   0.724  -1.945  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.410   1.616  -0.402  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.189   1.583  -1.125  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.955  -1.644  -0.860  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.748  -2.378   1.622  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.309  -0.376   1.936  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.204  -1.574   2.109  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.913  -2.777   1.693  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.115  -2.251   0.399  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.072   0.252   1.685  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.861   1.644   1.679  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.034   2.411   0.921  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.834   2.531  -0.384  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.975   1.790  -1.157  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.742   0.598  -1.566  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.578  -0.684   0.582  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.564   1.301   1.646  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.685  -0.140   1.445  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.671   1.255  -1.288  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.391  -0.609  -2.089  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.785  -1.864  -0.906  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   13   40                                             
CONECT    4    3    5   41                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7   43   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   47                                                  
CONECT    9    8   10   48                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   49                                                       
CONECT   13    3   14   15   50                                             
CONECT   14   13   51                                                       
CONECT   15   13   16   17   52                                             
CONECT   16   15   53   54   55                                             
CONECT   17   15   18   56                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   57   58   59                                             
CONECT   20   18   21   22   60                                             
CONECT   21   20   61                                                       
CONECT   22   20   23   24   62                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   66   67                                             
CONECT   27   26   28   68   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   28   30   36   72                                             
CONECT   30   29   31   73   74                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   75                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29   76   77                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   33                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  154    0
END

RDKit          3D

77 77  0  0  0  0  0  0  0  0999 V2000
    4.4743    1.8369   -2.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    1.5289   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193    0.2222   -0.9330 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2788    0.1503    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -0.9471    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -0.8837    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -1.5365    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -0.8230    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8209   -0.2431    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3602    0.4457   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.9944   -0.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273    0.4984   -2.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -0.4871   -0.7434 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1544   -1.8172   -0.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    0.2747    0.0634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4985    0.5957    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.5397    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -0.2954   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.9378   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117   -1.3088    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9668   -2.4620    0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.7583    0.9671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5634   -1.9844    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512    0.1549    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    0.2215   -0.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4881    0.9392    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4106    1.8002    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2734    1.0282   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1789    0.0229   -0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1292    0.6946    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1064    1.5278    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2858    2.7360    0.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8140    0.8402   -0.8609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026   -0.4222   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0662   -1.2697   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824   -0.7707   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462    1.1639   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    1.7909   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.9047   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.2486   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.0949    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -1.8869    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004    0.1834    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -1.3319    2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -1.4364    2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297   -2.6051    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -0.7793   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525   -0.3169    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1227    0.3311   -2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -0.5606   -1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -2.3736   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.2456   -0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    1.1077    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    1.2790    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625   -0.3639    1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.5072    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    0.7242   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    1.6156   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    1.5826   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -1.6439   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -2.3781    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.3760    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -1.5739    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134   -2.7768    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -2.2509    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724    0.2524    1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8612    1.6444    1.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    2.4110    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336    2.5307   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.7897   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7425    0.5978   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784   -0.6839    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5638    1.3011    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6847   -0.1404    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6711    1.2548   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3907   -0.6089   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850   -1.8637   -0.9063 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 10 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
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 18 19  1  0
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 20 22  1  0
 22 23  1  0
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 24 26  1  0
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 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 29  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  6
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
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 15 52  1  6
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 33 75  1  0
 36 76  1  0
 36 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,6E,8S,9S,10R,13S,14S)-9,13-Dihydroxy-18-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoate	Generator

Chemical Formula

C₂₇H₄₁NO₈

Average Mass

507.6240 Da

Monoisotopic Mass

507.28322 Da

IUPAC Name

(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid

Traditional Name

(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H](\C=C\CC\C=C\C(O)=O)[C@@H](O)[C@H](C)\C=C(/C)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1

InChI Identifier

InChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,17-14+/t18-,19-,22+,26-,27+/m1/s1

InChI Key

HJCZOTBHYAPUHT-FFMZNCFZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	15700980
Streptomyces platensis	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.58	ALOGPS
logP	2.48	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.23 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	137.6 m³·mol⁻¹	ChemAxon
Polarizability	55.65 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

NPA015916

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23332983

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44543739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ju J, Lim SK, Jiang H, Shen B: Migrastatin and dorrigocins are shunt metabolites of iso-migrastatin. J Am Chem Soc. 2005 Feb 16;127(6):1622-3. doi: 10.1021/ja043808i. [PubMed:15700980 ]

Showing NP-Card for 13-epi-dorrigocin A (NP0005682)

MOL for NP0005682 (13-epi-dorrigocin A)

3D MOL for NP0005682 (13-epi-dorrigocin A)

3D SDF for NP0005682 (13-epi-dorrigocin A)

3D-SDF for NP0005682 (13-epi-dorrigocin A)

PDB for NP0005682 (13-epi-dorrigocin A)

3D PDB for NP0005682 (13-epi-dorrigocin A)

SMILES for NP0005682 (13-epi-dorrigocin A)

INCHI for NP0005682 (13-epi-dorrigocin A)

Structure for NP0005682 (13-epi-dorrigocin A)

3D Structure for NP0005682 (13-epi-dorrigocin A)