NP-MRD: Showing NP-Card for 27,28-epoxy-28-desmethylrifamycin W (NP0019173)

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Record Information

Version

2.0

Created at

2021-01-06 04:45:18 UTC

Updated at

2021-07-15 17:30:15 UTC

NP-MRD ID

NP0019173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

27,28-epoxy-28-desmethylrifamycin W

Provided By

NPAtlas

Description

27,28-epoxy-28-desmethylrifamycin W is found in Amycolatopsis mediterranei S699. Based on a literature review very few articles have been published on (7Z,12S,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,4,13,15,17,23-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-10-oxa-24-azatetracyclo[23.3.1.0⁵,²⁸.0⁹,¹¹]Nonacosa-1,3,5(28),7,19,21,23,25-octaene-6,27,29-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107443D          

 86 89  0  0  0  0            999 V2000
   -1.8725    3.3559   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    3.5163   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    2.4297   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    2.2250    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.7174    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    0.7715    0.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4801    1.0452    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -0.6372    0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0366   -1.2107    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.9668    1.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6540   -1.0204    3.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -2.3239    1.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6264   -2.3889    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -2.8087    2.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1894   -3.5717    3.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -3.8419    2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2025   -4.4255    3.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -3.4372    1.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1820   -4.6894    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1482   -1.8066    2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7748   -1.4733   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -2.5168   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.5778   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.9296   -1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    0.9067   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    1.1265   -2.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403    0.0928   -3.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    2.2771   -3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    2.4366   -4.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    3.2434   -3.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    4.4719   -3.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9621    1.8621   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.9099    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    1.0495    1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    3.0788    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    4.1622   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    5.1375    0.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    4.8609   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    5.7965   -0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    4.1827   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    5.1392   -2.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    2.8687   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    2.6309   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    4.3066   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    1.6334   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    2.4482    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    2.0317    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    0.9730   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8954    1.2033    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6080    2.0102   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4722   -1.2806   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3744   -1.8450    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.9456    3.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.0566    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -3.0283    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -3.3018   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.9603    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -3.0368    4.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -4.5575    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -3.8397    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -4.6659    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -3.7979    4.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -2.6429    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -4.8261   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -4.6835    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -5.5978    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -3.9407    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -1.8900    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -1.1260    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -3.3738   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -2.1012   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -2.7910   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    0.2005   -4.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6253    3.3914   -5.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    1.5906   -5.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    4.7822   -4.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    2.7902    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.9897    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 22 20  1  0  0  0  0
 36 28  1  0  0  0  0
 44 35  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
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  7 53  1  0  0  0  0
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M  END

     RDKit          3D

 86 89  0  0  0  0  0  0  0  0999 V2000
   -1.8725    3.3559   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    3.5163   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    2.4297   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    2.2250    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.7174    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    0.7715    0.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4801    1.0452    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -0.6372    0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0366   -1.2107    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.9668    1.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6540   -1.0204    3.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3744   -1.8450    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2421   -0.0566    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -3.0283    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -3.3018   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.9603    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -3.0368    4.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -4.5575    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -3.8397    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -4.6659    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -3.7979    4.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -2.6429    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -4.8261   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -4.6835    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -5.5978    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -3.9407    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -1.8900    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -1.1260    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -3.3738   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -2.1012   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -2.7910   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    0.2005   -4.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.4316   -4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    3.3914   -5.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    1.5906   -5.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    4.7822   -4.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    2.7902    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.9897    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 40 44  1  0
 44 45  2  0
 42  2  1  0
 22 20  1  0
 36 28  1  0
 44 35  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  0
  5 51  1  0
  6 52  1  6
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  6
  9 57  1  0
 10 58  1  1
 11 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  6
 13 63  1  0
 14 64  1  1
 15 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  6
 17 69  1  0
 18 70  1  6
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  1
 22 75  1  1
 23 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 34 84  1  0
 39 85  1  0
 41 86  1  0
M  END


  Mrv1652307042107443D          

 86 89  0  0  0  0            999 V2000
   -1.8725    3.3559   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    3.5163   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    2.4297   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160    2.2250    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577    1.7174    1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    0.7715    0.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4801    1.0452    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101   -0.6372    0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0366   -1.2107    0.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.9668    1.7240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6540   -1.0204    3.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -2.3239    1.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6264   -2.3889    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -2.8087    2.5571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1894   -3.5717    3.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -3.8419    2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2025   -4.4255    3.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412   -3.4372    1.2547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1820   -4.6894    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -3.0809    2.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1482   -1.8066    2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -1.9261    1.4356 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1720   -1.4808    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -1.4733   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145   -2.5168   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8831   -0.5778   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761   -0.9296   -1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257    0.9067   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    1.1265   -2.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403    0.0928   -3.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197    2.2771   -3.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    2.4366   -4.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    3.2434   -3.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    4.4719   -3.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277    3.0629   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    1.8621   -1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.9099    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676    1.0495    1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    3.0788    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    4.1622   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2097    5.1375    0.2838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435    4.8609   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    5.7965   -0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    4.1827   -1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718    5.1392   -2.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    2.8687   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    2.6309   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    4.3066   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    1.6334   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8236    2.4482    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494    2.0317    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    0.9730   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6080    2.0102   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0075    0.2090   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5220   -0.7250    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614   -0.2212    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -1.8450    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -0.9456    3.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2421   -0.0566    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994   -3.0283    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -3.3018   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.9603    3.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -3.0368    4.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -4.5575    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -3.8397    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -4.6659    1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -3.7979    4.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -2.6429    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -4.8261   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -4.6835    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -5.5978    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -3.9407    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758   -1.8900    1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -1.1260    0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -3.3738   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -2.1012   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -2.7910   -1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    0.2005   -4.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.4316   -4.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    3.3914   -5.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658    1.5906   -5.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    4.7822   -4.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    2.7902    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.9897    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 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
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 42  2  1  0  0  0  0
 22 20  1  0  0  0  0
 36 28  1  0  0  0  0
 44 35  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  6  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  6  0  0  0
  9 57  1  0  0  0  0
 10 58  1  1  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  6  0  0  0
 13 63  1  0  0  0  0
 14 64  1  1  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 16 68  1  6  0  0  0
 17 69  1  0  0  0  0
 18 70  1  6  0  0  0
 19 71  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 20 74  1  1  0  0  0
 22 75  1  1  0  0  0
 23 76  1  0  0  0  0
 25 77  1  0  0  0  0
 25 78  1  0  0  0  0
 25 79  1  0  0  0  0
 30 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 34 84  1  0  0  0  0
 39 85  1  0  0  0  0
 41 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C2C3=C1C(=O)C(N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@]1([H])\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])=C([H])C3=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H41NO10/c1-13-9-8-10-14(2)34(44)35-20-12-21(36)23-24(30(41)18(6)31(42)25(23)32(20)43)27(38)15(3)11-22-33(45-22)19(7)29(40)17(5)28(39)16(4)26(13)37/h8-13,16-17,19,22,26,28-29,33,37,39-42H,1-7H3,(H,35,44)/b9-8-,14-10-,15-11?/t13-,16+,17+,19-,22+,26-,28+,29-,33-/m0/s1

> <INCHI_KEY>
MTXOORLVWYTJID-DZUOCQMNSA-N

> <FORMULA>
C34H41NO10

> <MOLECULAR_WEIGHT>
623.699

> <EXACT_MASS>
623.273046524

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
64.80645854017749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,9R,11S,12S,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,4,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-10-oxa-24-azatetracyclo[23.3.1.0^{5,28}.0^{9,11}]nonacosa-1(28),2,4,7,19,21,25-heptaene-6,23,27,29-tetrone

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.454086437333334

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.770797114573802

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.634021679022361

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9855713164880653

> <JCHEM_POLAR_SURFACE_AREA>
193.98999999999998

> <JCHEM_REFRACTIVITY>
170.70310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,9R,11S,12S,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,4,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-10-oxa-24-azatetracyclo[23.3.1.0^{5,28}.0^{9,11}]nonacosa-1(28),2,4,7,19,21,25-heptaene-6,23,27,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.873   3.356  -2.259  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.488   3.516  -0.792  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.457   2.430  -0.011  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.216   2.225   1.181  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.458   1.717   1.198  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.971   0.772   0.224  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.480   1.045   0.060  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.810  -0.637   0.618  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.037  -1.211   0.964  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.837  -0.967   1.724  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.654  -1.020   3.002  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.198  -2.324   1.470  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.626  -2.389   0.225  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.283  -2.809   2.557  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.189  -3.572   3.584  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.291  -3.842   2.146  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.203  -4.426   3.340  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.841  -3.437   1.255  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.182  -4.689   0.443  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.114  -3.081   2.038  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.148  -1.807   2.596  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.883  -1.926   1.436  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.172  -1.481   0.181  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.775  -1.473  -0.984  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.215  -2.517  -1.962  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.883  -0.578  -1.293  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.076  -0.930  -1.260  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.726   0.907  -1.694  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.337   1.127  -2.918  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.140   0.093  -3.467  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.220   2.277  -3.619  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.870   2.437  -4.928  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.460   3.243  -3.071  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.255   4.472  -3.693  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.828   3.063  -1.826  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.962   1.862  -1.097  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.248   1.910   0.156  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.168   1.050   1.117  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.415   3.079   0.629  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.258   4.162  -0.076  0.00  0.00           C+0
HETATM   41  N   UNK     0       0.210   5.138   0.284  0.00  0.00           N+0
HETATM   42  C   UNK     0      -1.143   4.861  -0.323  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.924   5.797  -0.410  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.990   4.183  -1.328  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.072   5.139  -2.236  0.00  0.00           O+0
HETATM   46  H   UNK     0      -0.949   2.869  -2.749  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.680   2.631  -2.422  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.994   4.307  -2.774  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.728   1.633  -0.358  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.824   2.448   2.232  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.149   2.032   1.999  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.509   0.973  -0.805  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.895   1.203   1.064  0.00  0.00           H+0
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HETATM   65  H   UNK     0      -2.251  -3.037   4.530  0.00  0.00           H+0
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HETATM   67  H   UNK     0      -3.136  -3.840   3.111  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.890  -4.666   1.661  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.204  -3.798   4.091  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.505  -2.643   0.598  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.391  -4.826  -0.329  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.190  -4.684   0.033  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.086  -5.598   1.108  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.628  -3.941   2.437  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.976  -1.890   1.494  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.118  -1.126   0.216  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.921  -3.374  -2.077  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.135  -2.101  -2.999  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.204  -2.791  -1.702  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.598   0.201  -4.338  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.966   2.432  -4.762  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.625   3.391  -5.377  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.566   1.591  -5.595  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.610   4.782  -4.556  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.007   2.790   1.675  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.162   5.990   0.865  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   42                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6   51                                                  
CONECT    6    5    7    8   52                                             
CONECT    7    6   53   54   55                                             
CONECT    8    6    9   10   56                                             
CONECT    9    8   57                                                       
CONECT   10    8   11   12   58                                             
CONECT   11   10   59   60   61                                             
CONECT   12   10   13   14   62                                             
CONECT   13   12   63                                                       
CONECT   14   12   15   16   64                                             
CONECT   15   14   65   66   67                                             
CONECT   16   14   17   18   68                                             
CONECT   17   16   69                                                       
CONECT   18   16   19   20   70                                             
CONECT   19   18   71   72   73                                             
CONECT   20   18   21   22   74                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   20   75                                             
CONECT   23   22   24   76                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   77   78   79                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   80                                                       
CONECT   31   29   32   33                                                  
CONECT   32   31   81   82   83                                             
CONECT   33   31   34   35                                                  
CONECT   34   33   84                                                       
CONECT   35   33   36   44                                                  
CONECT   36   35   37   28                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   85                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   86                                                  
CONECT   42   41   43    2                                                  
CONECT   43   42                                                            
CONECT   44   40   45   35                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   39                                                            
CONECT   86   41                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  178    0
END

RDKit          3D

86 89  0  0  0  0  0  0  0  0999 V2000
   -1.8725    3.3559   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    3.5163   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1983   -2.3239    1.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6264   -2.3889    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2421   -0.0566    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2506   -3.0368    4.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -4.5575    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5054   -2.6429    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -4.8261   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -4.6835    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6275   -3.9407    2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9206   -3.3738   -2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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 41 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁NO₁₀

Average Mass

623.6990 Da

Monoisotopic Mass

623.27305 Da

IUPAC Name

(7Z,9R,11S,12S,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,4,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-10-oxa-24-azatetracyclo[23.3.1.0^{5,28}.0^{9,11}]nonacosa-1(28),2,4,7,19,21,25-heptaene-6,23,27,29-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1\C=C/C=C(C)\C(=O)NC2=CC(=O)C3=C(C(O)=C(C)C(O)=C3C2=O)C(=O)\C(C)=C/C2OC2[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C34H41NO10/c1-13-9-8-10-14(2)34(44)35-20-12-21(36)23-24(30(41)18(6)31(42)25(23)32(20)43)27(38)15(3)11-22-33(45-22)19(7)29(40)17(5)28(39)16(4)26(13)37/h8-13,16-17,19,22,26,28-29,33,37,39-42H,1-7H3,(H,35,44)/b9-8-,14-10-,15-11-/t13-,16+,17+,19-,22?,26-,28+,29-,33?/m0/s1

InChI Key

MTXOORLVWYTJID-DZUOCQMNSA-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
Amycolatopsis mediterranei S699	NPAtlas	30714736

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	2.64	ALOGPS
logP	3.45	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	170.7 m³·mol⁻¹	ChemAxon
Polarizability	64.81 Å³	ChemAxon
Number of Rings	4	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

NPA026732

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 27,28-epoxy-28-desmethylrifamycin W (NP0019173)

MOL for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)

3D MOL for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)

3D SDF for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)

3D-SDF for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)

PDB for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)

3D PDB for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)

SMILES for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)

INCHI for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)

Structure for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)

3D Structure for NP0019173 (27,28-epoxy-28-desmethylrifamycin W)