NP-MRD: Showing NP-Card for Platensimycin B4 (NP0008848)

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Record Information

Version

2.0

Created at

2020-12-09 06:20:49 UTC

Updated at

2021-07-15 17:01:35 UTC

NP-MRD ID

NP0008848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Platensimycin B4

Provided By

NPAtlas

Description

Platensimycin B4 is found in Streptomyces platensis. Platensimycin B4 was first documented in 2009 (PMID: 19911028). Based on a literature review very few articles have been published on 3-({3-[(5S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]Tridec-2-en-5-yl]-1-hydroxypropylidene}amino)-2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120293D          

 80 85  0  0  0  0            999 V2000
   -3.6989    2.7805   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    2.0567   -2.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8493    2.5431   -1.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8684    1.3652   -0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0723    1.2985    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.4761    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.1938    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -1.4069    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    0.7135    1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7211    1.7079    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -0.0407    1.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0063    0.6891    1.9685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0711   -0.3159    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -1.5228    2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.1085    2.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -0.8675    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -1.2668    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -0.6834    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -0.9671   -0.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7724   -1.1996   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -1.3885   -2.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8493   -0.4937   -3.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4884   -0.7381   -4.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -1.3354   -2.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2575   -0.9837   -4.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -0.3189   -1.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1607    0.7032   -2.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.2245   -0.9738 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1729    0.7350    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -2.2167    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.7674    3.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -2.3514    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -2.9091    5.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -2.4906    6.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -3.8622    6.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -1.3835    4.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -0.9608    5.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.3744    0.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4480    1.1063   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6846    0.0116   -1.9651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9287    0.5836   -2.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0349    0.2308   -1.6950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4833    2.2161   -1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    2.5116   -4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    3.8677   -3.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    2.5420   -4.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    3.4825   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    2.5493   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871    1.8335    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    0.2798    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    2.0103    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    2.6457    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.2608    3.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8896    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.5740    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.3962    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    1.2513    2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.1140    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -1.8268   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -2.4334   -3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.7101   -4.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.5511   -3.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -0.1283   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -2.3673   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -1.1525   -4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.8805   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    1.5694   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.0139   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.2790    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -2.5623    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -3.5033    3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -4.5758    5.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.2582    4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.4870    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.0793   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.9529   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0006   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    0.2079   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -0.7548   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    0.3768   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 41  2  1  0  0  0  0
 43  2  1  0  0  0  0
 38  4  1  0  0  0  0
 42  4  1  0  0  0  0
 36 16  2  0  0  0  0
 28 19  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
 10 51  1  0  0  0  0
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 11 54  1  0  0  0  0
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 15 58  1  0  0  0  0
 19 59  1  1  0  0  0
 21 60  1  6  0  0  0
 22 61  1  0  0  0  0
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 41 78  1  6  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -3.6989    2.7805   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    2.0567   -2.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8493    2.5431   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.3652   -0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0723    1.2985    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.4761    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.1938    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -1.4069    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    0.7135    1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7211    1.7079    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -0.0407    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.6891    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.3159    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -1.5228    2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.1085    2.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -0.8675    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -1.2668    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8732   -1.3354   -2.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4778   -2.3514    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -2.9091    5.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0308    0.5511   -3.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -0.1283   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -2.3673   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -1.1525   -4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.8805   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    1.5694   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.0139   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.2790    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -2.5623    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -3.5033    3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -4.5758    5.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.2582    4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.4870    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.0793   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.9529   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0006   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    0.2079   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -0.7548   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    0.3768   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
  9 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 39 43  1  0
 41  2  1  0
 43  2  1  0
 38  4  1  0
 42  4  1  0
 36 16  2  0
 28 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  6 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 15 58  1  0
 19 59  1  1
 21 60  1  6
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 26 66  1  1
 27 67  1  0
 28 68  1  6
 29 69  1  0
 30 70  1  0
 31 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  1
 39 75  1  1
 40 76  1  0
 40 77  1  0
 41 78  1  6
 42 79  1  0
 42 80  1  0
M  END


  Mrv1652307012120293D          

 80 85  0  0  0  0            999 V2000
   -3.6989    2.7805   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    2.0567   -2.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8493    2.5431   -1.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8684    1.3652   -0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0723    1.2985    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.4761    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.1938    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -1.4069    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    0.7135    1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7211    1.7079    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -0.0407    1.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0063    0.6891    1.9685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0711   -0.3159    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -1.5228    2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.1085    2.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -0.8675    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -1.2668    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -0.6834    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -0.9671   -0.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7724   -1.1996   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -1.3885   -2.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8493   -0.4937   -3.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4884   -0.7381   -4.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -1.3354   -2.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2575   -0.9837   -4.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -0.3189   -1.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1607    0.7032   -2.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.2245   -0.9738 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1729    0.7350    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -2.2167    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.7674    3.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -2.3514    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -2.9091    5.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -2.4906    6.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -3.8622    6.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -1.3835    4.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -0.9608    5.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.3744    0.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4480    1.1063   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6846    0.0116   -1.9651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9287    0.5836   -2.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0349    0.2308   -1.6950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4833    2.2161   -1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    2.5116   -4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    3.8677   -3.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    2.5420   -4.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    3.4825   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    2.5493   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871    1.8335    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    0.2798    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    2.0103    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    2.6457    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.2608    3.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8896    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.5740    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.3962    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    1.2513    2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.1140    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -1.8268   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -2.4334   -3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.7101   -4.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.5511   -3.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -0.1283   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -2.3673   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -1.1525   -4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.8805   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    1.5694   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.0139   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.2790    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -2.5623    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -3.5033    3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -4.5758    5.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.2582    4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.4870    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.0793   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.9529   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0006   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    0.2079   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -0.7548   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    0.3768   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 43  1  0  0  0  0
 41  2  1  0  0  0  0
 43  2  1  0  0  0  0
 38  4  1  0  0  0  0
 42  4  1  0  0  0  0
 36 16  2  0  0  0  0
 28 19  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 15 58  1  0  0  0  0
 19 59  1  1  0  0  0
 21 60  1  6  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  0  0  0  0
 28 68  1  6  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 35 72  1  0  0  0  0
 37 73  1  0  0  0  0
 38 74  1  1  0  0  0
 39 75  1  1  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 41 78  1  6  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C(N([H])C(=O)C([H])([H])C([H])([H])[C@@]2(C(=O)C([H])=C([H])[C@@]34C([H])([H])[C@]5([H])C([H])([H])[C@@]([H])(O[C@]5(C([H])([H])[H])C3([H])[H])[C@]24[H])C([H])([H])[H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO12/c1-28(18(33)5-8-30-10-13-9-16(25(28)30)43-29(13,2)12-30)7-6-19(34)31-20-15(4-3-14(21(20)35)26(39)40)41-27-24(38)23(37)22(36)17(11-32)42-27/h3-5,8,13,16-17,22-25,27,32,35-38H,6-7,9-12H2,1-2H3,(H,31,34)(H,39,40)/t13-,16+,17-,22+,23+,24-,25+,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
IHNOHYIMWXMKQI-QWXIIVINSA-N

> <FORMULA>
C30H37NO12

> <MOLECULAR_WEIGHT>
603.621

> <EXACT_MASS>
603.231575635

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.49101588619352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-[(1R,5S,6S,7R,9R,10R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}-2-hydroxy-4-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.9681405490000001

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.835823407803433

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8957564293781557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923506097433

> <JCHEM_POLAR_SURFACE_AREA>
212.30999999999997

> <JCHEM_REFRACTIVITY>
148.95489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(1R,5S,6S,7R,9R,10R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}-2-hydroxy-4-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -3.6989    2.7805   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    2.0567   -2.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8493    2.5431   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.3652   -0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0723    1.2985    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.4761    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.1938    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -1.4069    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    0.7135    1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7211    1.7079    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -0.0407    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.6891    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.3159    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -1.5228    2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.1085    2.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -0.8675    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -1.2668    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -0.6834    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -0.9671   -0.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7724   -1.1996   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -1.3885   -2.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8493   -0.4937   -3.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -0.7381   -4.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -1.3354   -2.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2575   -0.9837   -4.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -0.3189   -1.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1607    0.7032   -2.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.2245   -0.9738 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1729    0.7350    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -2.2167    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.7674    3.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -2.3514    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -2.9091    5.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -2.4906    6.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -3.8622    6.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -1.3835    4.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -0.9608    5.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5398    1.3744    0.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4480    1.1063   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6846    0.0116   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    0.5836   -2.6487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0349    0.2308   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    2.2161   -1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5910    2.5116   -4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    3.8677   -3.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7339    2.5420   -4.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    3.4825   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    2.5493   -2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9871    1.8335    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303    0.2798    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    2.0103    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    2.6457    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.2608    3.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8896    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.5740    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.3962    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    1.2513    2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.1140    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -1.8268   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -2.4334   -3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.7101   -4.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.5511   -3.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -0.1283   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -2.3673   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -1.1525   -4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.8805   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    1.5694   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.0139   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.2790    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -2.5623    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -3.5033    3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -4.5758    5.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.2582    4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    2.4870    0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    1.0793   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -0.9529   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0006   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0609    0.2079   -3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -0.7548   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475    0.3768   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
  9 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 39 43  1  0
 41  2  1  0
 43  2  1  0
 38  4  1  0
 42  4  1  0
 36 16  2  0
 28 19  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  6 50  1  0
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 15 58  1  0
 19 59  1  1
 21 60  1  6
 22 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 26 66  1  1
 27 67  1  0
 28 68  1  6
 29 69  1  0
 30 70  1  0
 31 71  1  0
 35 72  1  0
 37 73  1  0
 38 74  1  1
 39 75  1  1
 40 76  1  0
 40 77  1  0
 41 78  1  6
 42 79  1  0
 42 80  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      -3.699   2.781  -3.848  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.693   2.057  -2.531  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.849   2.543  -1.638  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.868   1.365  -0.659  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.072   1.299   0.166  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.983   0.476   1.206  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.703  -0.194   1.344  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.545  -1.407   1.442  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.487   0.714   1.369  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.721   1.708   2.487  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.274  -0.041   1.734  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.006   0.689   1.968  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.071  -0.316   2.261  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.210  -1.523   2.193  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.369   0.109   2.603  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.361  -0.868   2.868  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.157  -1.267   1.800  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.928  -0.683   0.602  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.625  -0.967  -0.561  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.772  -1.200  -1.626  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.390  -1.389  -2.820  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.849  -0.494  -3.923  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.488  -0.738  -4.121  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.873  -1.335  -2.854  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.258  -0.984  -4.172  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.507  -0.319  -1.964  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.161   0.703  -2.649  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.506   0.225  -0.974  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.173   0.735   0.138  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.103  -2.217   2.067  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.278  -2.767   3.331  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.478  -2.351   4.359  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.632  -2.909   5.719  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.881  -2.491   6.608  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.576  -3.862   6.002  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.497  -1.383   4.136  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.688  -0.961   5.178  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.540   1.374   0.015  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.448   1.106  -0.946  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.685   0.012  -1.965  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.929   0.584  -2.649  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.035   0.231  -1.695  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.483   2.216  -1.860  0.00  0.00           O+0
HETATM   44  H   UNK     0      -4.591   2.512  -4.442  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.688   3.868  -3.635  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.734   2.542  -4.349  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.596   3.482  -1.132  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.755   2.549  -2.242  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.987   1.833   0.019  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.830   0.280   1.887  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.803   2.010   2.390  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.155   2.646   2.329  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.602   1.261   3.472  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.033  -0.890   1.052  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.512  -0.574   2.712  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.613   1.396   1.279  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.127   1.251   2.992  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.621   1.114   2.668  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.321  -1.827  -0.504  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.108  -2.433  -3.157  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.419  -0.710  -4.858  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.031   0.551  -3.627  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.192  -0.128  -4.855  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.325  -2.367  -2.739  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.228  -1.153  -4.279  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.264  -0.881  -1.341  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.763   1.569  -2.314  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.907   1.014  -1.445  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.506   1.279   0.644  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.753  -2.562   1.261  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.039  -3.503   3.454  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.758  -4.576   5.292  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.991  -0.258   4.971  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.395   2.487   0.269  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.445   1.079  -0.550  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.948  -0.953  -1.550  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.817   0.001  -2.632  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.061   0.208  -3.660  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.877  -0.755  -1.236  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.048   0.377  -2.108  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   41   43                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   38   42                                             
CONECT    5    4    6   49                                                  
CONECT    6    5    7   50                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   38                                             
CONECT   10    9   51   52   53                                             
CONECT   11    9   12   54   55                                             
CONECT   12   11   13   56   57                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   58                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28   59                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   63                                                       
CONECT   24   21   25   26   64                                             
CONECT   25   24   65                                                       
CONECT   26   24   27   28   66                                             
CONECT   27   26   67                                                       
CONECT   28   26   29   19   68                                             
CONECT   29   28   69                                                       
CONECT   30   17   31   70                                                  
CONECT   31   30   32   71                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   72                                                       
CONECT   36   32   37   16                                                  
CONECT   37   36   73                                                       
CONECT   38    9   39    4   74                                             
CONECT   39   38   40   43   75                                             
CONECT   40   39   41   76   77                                             
CONECT   41   40   42    2   78                                             
CONECT   42   41    4   79   80                                             
CONECT   43   39    2                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   15                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
   -3.6989    2.7805   -3.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    2.0567   -2.5313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8493    2.5431   -1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.3652   -0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0723    1.2985    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9833    0.4761    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7028   -0.1938    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5449   -1.4069    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    0.7135    1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7211    1.7079    2.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -0.0407    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    0.6891    1.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.3159    2.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -1.5228    2.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.1085    2.6029 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -0.8675    2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571   -1.2668    1.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276   -0.6834    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -0.9671   -0.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7724   -1.1996   -1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -1.3885   -2.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8493   -0.4937   -3.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -0.7381   -4.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8732   -1.3354   -2.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5074   -0.3189   -1.9639 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1607    0.7032   -2.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.2245   -0.9738 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1729    0.7350    0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029   -2.2167    2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.7674    3.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4778   -2.3514    4.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319   -2.9091    5.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -2.4906    6.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -3.8622    6.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973   -1.3835    4.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0349    0.2308   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833    2.2161   -1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8303    0.2798    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034    2.0103    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    2.6457    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    1.2608    3.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8896    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.5740    2.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.3962    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267    1.2513    2.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213    1.1140    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -1.8268   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -2.4334   -3.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.7101   -4.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    0.5511   -3.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -0.1283   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -2.3673   -2.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -1.1525   -4.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.8805   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    1.5694   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.0139   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061    1.2790    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -2.5623    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386   -3.5033    3.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -4.5758    5.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -0.2582    4.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9478   -0.9529   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    0.0006   -2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0475    0.3768   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
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 42 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-({3-[(5S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1,.0,]tridec-2-en-5-yl]-1-hydroxypropylidene}amino)-2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate	Generator

Chemical Formula

C₃₀H₃₇NO₁₂

Average Mass

603.6210 Da

Monoisotopic Mass

603.23158 Da

IUPAC Name

3-{3-[(1R,5S,6S,7R,9R,10R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}-2-hydroxy-4-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC12CC34CC1CC(O2)C3[C@](C)(CCC(=O)NC1=C(O)C(=CC=C1OC1OC(CO)C(O)C(O)C1O)C(O)=O)C(=O)C=C4

InChI Identifier

InChI=1S/C30H37NO12/c1-28(18(33)5-8-30-10-13-9-16(25(28)30)43-29(13,2)12-30)7-6-19(34)31-20-15(4-3-14(21(20)35)26(39)40)41-27-24(38)23(37)22(36)17(11-32)42-27/h3-5,8,13,16-17,22-25,27,32,35-38H,6-7,9-12H2,1-2H3,(H,31,34)(H,39,40)/t13?,16?,17?,22?,23?,24?,25?,27?,28-,29?,30?/m1/s1

InChI Key

IHNOHYIMWXMKQI-QWXIIVINSA-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 platensis	NPAtlas	19911028

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.8	ALOGPS
logP	0.97	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.31 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.95 m³·mol⁻¹	ChemAxon
Polarizability	60.49 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

NPAtlas ID

NPA014178

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang C, Ondeyka J, Guan Z, Dietrich L, Burgess B, Wang J, Singh SB: Isolation, structure and biological activities of platensimycin B4 from Streptomyces platensis. J Antibiot (Tokyo). 2009 Dec;62(12):699-702. doi: 10.1038/ja.2009.106. Epub 2009 Nov 13. [PubMed:19911028 ]

Showing NP-Card for Platensimycin B4 (NP0008848)

MOL for NP0008848 (Platensimycin B4)

3D MOL for NP0008848 (Platensimycin B4)

3D SDF for NP0008848 (Platensimycin B4)

3D-SDF for NP0008848 (Platensimycin B4)

PDB for NP0008848 (Platensimycin B4)

3D PDB for NP0008848 (Platensimycin B4)

SMILES for NP0008848 (Platensimycin B4)

INCHI for NP0008848 (Platensimycin B4)

Structure for NP0008848 (Platensimycin B4)

3D Structure for NP0008848 (Platensimycin B4)