NP-MRD: Showing NP-Card for Wainunuamide (NP0070612)

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Record Information

Version

2.0

Created at

2022-04-28 16:00:32 UTC

Updated at

2022-04-28 16:00:32 UTC

NP-MRD ID

NP0070612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wainunuamide

Description

(3S,9S,12S,18R,21S,27S)-18-benzyl-21-[(2R)-butan-2-yl]-11,20,23,26-tetrahydroxy-9-[(1H-imidazol-5-yl)methyl]-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]Triaconta-10,19,22,25-tetraene-2,8,17-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Wainunuamide is found in Stylissa massa and Stylotella aurantium. Based on a literature review very few articles have been published on (3S,9S,12S,18R,21S,27S)-18-benzyl-21-[(2R)-butan-2-yl]-11,20,23,26-tetrahydroxy-9-[(1H-imidazol-5-yl)methyl]-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0³,⁷.0¹²,¹⁶]Triaconta-10,19,22,25-tetraene-2,8,17-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218002D          

 54 59  0  0  1  0            999 V2000
    2.7101    1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    1.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    1.1005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5949    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    0.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768    1.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916    1.6754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3448    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    1.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    3.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252    3.6429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6481    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    5.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    4.6982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    5.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    6.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    5.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    5.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9570    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    6.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    4.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    4.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0747    3.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    3.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    3.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    2.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3779    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    5.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    3.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    4.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    5.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    5.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    6.7185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5176    7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    7.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    8.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -1.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -1.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
  1 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
 27 31  1  0  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 20 39  1  6  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
  8 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 48  1  0  0  0  0
  4 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 50 54  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
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    1.3379    4.4369   -1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    3.4825   -0.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2844    4.8109    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    4.9018   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378    3.5323   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8341    1.2789   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7123    0.6724    0.8523 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5706    1.5432    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.2004    1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279   -0.1786    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -0.5620    0.9806 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728   -1.8270    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6853   -1.2786   -1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3648   -3.9050   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0306   -2.0297   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -3.9202   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -4.9997   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4547   -3.5610   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2427   -1.0991   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0658   -0.1155   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -0.7596    1.3226 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 44 52  1  0
 52 53  1  0
 53 54  2  0
 53  5  1  0
 17 13  1  0
 24 20  1  0
 33 29  1  0
 41 37  1  0
 51 46  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  1
  6 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 13 69  1  1
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 20 76  1  1
 21 77  1  0
 21 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 23 82  1  0
 27 83  1  1
 28 84  1  0
 28 85  1  0
 30 86  1  0
 32 87  1  0
 33 88  1  0
 34 89  1  0
 37 90  1  1
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 44 97  1  6
 45 98  1  0
 45 99  1  0
 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
 51104  1  0
 52105  1  0
M  END


  Mrv1652304282218002D          

 54 59  0  0  1  0            999 V2000
    2.7101    1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    1.8183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    1.1005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5949    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236    0.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768    1.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916    1.6754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3448    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    1.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    3.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252    3.6429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6481    4.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    5.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    4.6982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664    5.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114    6.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    5.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    5.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9570    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    6.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    4.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984    4.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0747    3.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835    3.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085    3.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    2.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3779    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    3.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    5.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    3.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    4.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    5.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    5.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    6.7185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5176    7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    7.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    8.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3849    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9068   -1.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804   -1.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  6  0  0  0
  1 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
 27 31  1  0  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 20 39  1  6  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
  8 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 48  1  0  0  0  0
  4 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 50 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H51N9O7/c1-3-23(2)32-35(51)43-26(18-24-10-5-4-6-11-24)36(52)45-15-8-13-29(45)34(50)42-27(19-25-20-39-22-41-25)37(53)47-17-9-14-30(47)38(54)46-16-7-12-28(46)33(49)40-21-31(48)44-32/h4-6,10-11,20,22-23,26-30,32H,3,7-9,12-19,21H2,1-2H3,(H,39,41)(H,40,49)(H,42,50)(H,43,51)(H,44,48)/t23-,26-,27+,28+,29+,30+,32+/m1/s1

> <INCHI_KEY>
CEKAEYPZHJIJPR-LUXWOBPRSA-N

> <FORMULA>
C38H51N9O7

> <MOLECULAR_WEIGHT>
745.882

> <EXACT_MASS>
745.391145018

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.60670836477816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,12S,18R,21S,27S)-18-benzyl-21-[(2R)-butan-2-yl]-9-[(1H-imidazol-5-yl)methyl]-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{12,16}]triacontane-2,8,11,17,20,23,26-heptone

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-1.2888542343333365

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.103038450875562

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.634494248011913

> <JCHEM_PKA_STRONGEST_BASIC>
6.743011890815186

> <JCHEM_POLAR_SURFACE_AREA>
206.00999999999996

> <JCHEM_REFRACTIVITY>
195.43249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,18R,21S,27S)-18-benzyl-21-[(2R)-butan-2-yl]-9-(3H-imidazol-4-ylmethyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{12,16}]triacontane-2,8,11,17,20,23,26-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.059   3.177   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.485   1.748   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       6.583   3.394   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.343   2.054   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.577   2.352   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.191   0.533   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.663   3.369   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.184   3.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.844   4.018   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.526   3.624   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      11.603   5.762   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.740   6.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.410   8.304   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.547   9.342   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      10.942   8.770   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.839  10.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.457  10.986   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.355  12.522   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       8.178  10.129   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.912  11.006   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.520  10.349   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.254  11.227   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       5.392   8.815   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.917   8.373   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.873   7.180   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.023   6.910   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       4.683   5.818   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.108   4.389   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.572   4.493   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.197   5.987   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.501   6.805   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.797   9.429   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.321   8.987   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.967   7.489   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.509   7.047   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.629   8.103   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.274   9.602   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.201  10.044   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.040  12.541   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.433  13.198   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.775  13.419   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.902  14.954   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.079   6.039   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.770   4.531   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.239   4.359   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.424   1.606   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.052   0.908   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.963   1.998   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.562   0.727   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.321  -0.613   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.851  -0.786   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       9.159  -2.295   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       7.820  -3.054   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       6.683  -2.015   0.000  0.00  0.00           N+0
CONECT    1    2    3   28                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5   49                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   48                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   45                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27    1   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
CONECT   32   24   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   20   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   12   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   11                                                       
CONECT   46    8   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    7                                                       
CONECT   49    4   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   50                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₁N₉O₇

Average Mass

745.8820 Da

Monoisotopic Mass

745.39115 Da

IUPAC Name

(3S,9S,12S,18R,21S,27S)-18-benzyl-21-[(2R)-butan-2-yl]-9-[(1H-imidazol-5-yl)methyl]-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{12,16}]triacontane-2,8,11,17,20,23,26-heptone

Traditional Name

(3S,9S,12S,18R,21S,27S)-18-benzyl-21-[(2R)-butan-2-yl]-9-(3H-imidazol-4-ylmethyl)-1,7,10,16,19,22,25-heptaazatetracyclo[25.3.0.0^{3,7}.0^{12,16}]triacontane-2,8,11,17,20,23,26-heptone

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C38H51N9O7/c1-3-23(2)32-35(51)43-26(18-24-10-5-4-6-11-24)36(52)45-15-8-13-29(45)34(50)42-27(19-25-20-39-22-41-25)37(53)47-17-9-14-30(47)38(54)46-16-7-12-28(46)33(49)40-21-31(48)44-32/h4-6,10-11,20,22-23,26-30,32H,3,7-9,12-19,21H2,1-2H3,(H,39,41)(H,40,49)(H,42,50)(H,43,51)(H,44,48)/t23-,26-,27+,28+,29+,30+,32+/m1/s1

InChI Key

CEKAEYPZHJIJPR-LUXWOBPRSA-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
Stylissa massa	LOTUS Database	35616633
Stylotella aurantium	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Imidazole
Azole
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.84	ALOGPS
logP	-1.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.63	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.01 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	195.43 m³·mol⁻¹	ChemAxon
Polarizability	75.61 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163103653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Wainunuamide (NP0070612)

MOL for NP0070612 (Wainunuamide)

3D MOL for NP0070612 (Wainunuamide)

3D SDF for NP0070612 (Wainunuamide)

3D-SDF for NP0070612 (Wainunuamide)

PDB for NP0070612 (Wainunuamide)

3D PDB for NP0070612 (Wainunuamide)

SMILES for NP0070612 (Wainunuamide)

INCHI for NP0070612 (Wainunuamide)

Structure for NP0070612 (Wainunuamide)

3D Structure for NP0070612 (Wainunuamide)