NP-MRD: Showing NP-Card for Paulomycin E (NP0021106)

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Record Information

Version

2.0

Created at

2021-01-06 06:24:14 UTC

Updated at

2021-07-15 17:35:28 UTC

NP-MRD ID

NP0021106

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paulomycin E

Provided By

NPAtlas

Description

Paulomycin E is found in Streptomyces, Streptomyces paulus and Streptomyces paulus strain No.273. Paulomycin E was first documented in 1988 (PMID: 3356604). Based on a literature review very few articles have been published on (3R)-3-[(2S,3S,4S,5S,6S)-4-{[(2R,4R,5S,6R)-5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-[(acetyloxy)methyl]-3-hydroxy-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107573D          

 84 86  0  0  0  0            999 V2000
    1.9234    6.0781   -2.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    5.1655   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    4.0537   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    3.6684   -3.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    2.7533   -3.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.6564   -4.2494 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    3.1880   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    3.4630    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    2.0110   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.1632   -0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6700    1.0554   -0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2920    1.2993    0.8746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6830    2.4513    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    2.8067    2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    4.0130    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    2.1151    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    0.0020   -1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -1.2636   -0.8878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8141   -2.1252   -0.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5824   -2.2289   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -1.4262    0.2811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0980   -2.2413    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081   -1.8286   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -3.6424    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9134   -4.3156    1.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -4.2103    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -5.6307    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -6.2753    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -6.3092    1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -3.5054   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -4.2527   -0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.2978   -0.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7080   -2.4824   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1660   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -0.0803    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.2172   -0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7290    0.9102    0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1861    0.6335    0.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8647    1.5254    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    2.3730    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -0.7792    0.5064 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5622   -0.9797    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509   -1.0282    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -1.4543    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -0.8834   -1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -1.7013   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8669   -3.1555    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -1.4100    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    7.1267   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    5.7880   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    5.9528   -3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    5.4345   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    1.6854    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    1.9800   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.4674    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    1.5219    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    3.6845    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    4.4253    4.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    4.7427    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.6197   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.3943   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -0.4531   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -1.3716    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8231   -3.8358    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -7.2442    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -4.5123    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.3365    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.3719   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -0.3690   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -0.3658   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.7650   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.3070    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.8774   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.7428   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    3.0131    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    2.9926   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -0.3017    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189   -0.7832    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -2.4806    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522   -1.5678    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.4426   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -3.7296   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -3.5094   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -3.3126    1.1576 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  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 34 10  1  0  0  0  0
 48 36  1  0  0  0  0
 30 19  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
 10 53  1  1  0  0  0
 11 54  1  6  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 15 57  1  0  0  0  0
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 18 60  1  6  0  0  0
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 46 81  1  6  0  0  0
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 47 83  1  0  0  0  0
 47 84  1  0  0  0  0
M  END

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
    1.9234    6.0781   -2.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    5.1655   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    4.0537   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    3.6684   -3.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    2.7533   -3.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.6564   -4.2494 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    3.1880   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    3.4630    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    2.0110   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.1632   -0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6700    1.0554   -0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2920    1.2993    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.4513    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    2.8067    2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    4.0130    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    2.1151    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    0.0020   -1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -1.2636   -0.8878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8141   -2.1252   -0.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5824   -2.2289   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -1.4262    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0980   -2.2413    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081   -1.8286   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -3.6424    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9134   -4.3156    1.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -4.2103    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -5.6307    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -6.2753    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -6.3092    1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -3.5054   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -4.2527   -0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.2978   -0.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7080   -2.4824   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1660   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -0.0803    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.2172   -0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1861    0.6335    0.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5945   -0.7792    0.5064 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5622   -0.9797    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509   -1.0282    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -1.4543    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -0.8834   -1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -1.7013   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8669   -3.1555    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -1.4100    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0015    1.6854    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3555    1.5219    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    3.6845    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    4.4253    4.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    4.7427    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.6197   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.3943   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -0.4531   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -1.3716    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8231   -3.8358    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -7.2442    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -4.5123    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.3365    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.3719   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -0.3690   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -0.3658   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.7650   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.3070    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.8774   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.7428   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    3.0131    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    2.9926   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -0.3017    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189   -0.7832    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -2.4806    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522   -1.5678    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.4426   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -3.7296   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -3.5094   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -3.3126    1.1576 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  2  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  2  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  1  0
 46 48  1  0
 34 10  1  0
 48 36  1  0
 30 19  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
 10 53  1  1
 11 54  1  6
 12 55  1  0
 12 56  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 18 60  1  6
 20 61  1  0
 21 62  1  0
 21 63  1  0
 25 64  1  0
 29 65  1  0
 31 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  6
 36 70  1  6
 37 71  1  0
 37 72  1  0
 38 73  1  6
 40 74  1  0
 40 75  1  0
 40 76  1  0
 42 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  1  6
 47 82  1  0
 47 83  1  0
 47 84  1  0
M  END


  Mrv1652307042107573D          

 84 86  0  0  0  0            999 V2000
    1.9234    6.0781   -2.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    5.1655   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    4.0537   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    3.6684   -3.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    2.7533   -3.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.6564   -4.2494 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    3.1880   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    3.4630    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    2.0110   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.1632   -0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6700    1.0554   -0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2920    1.2993    0.8746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6830    2.4513    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    2.8067    2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    4.0130    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    2.1151    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    0.0020   -1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -1.2636   -0.8878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8141   -2.1252   -0.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5824   -2.2289   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -1.4262    0.2811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0980   -2.2413    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081   -1.8286   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -3.6424    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9134   -4.3156    1.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -4.2103    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -5.6307    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -6.2753    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -6.3092    1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -3.5054   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -4.2527   -0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.2978   -0.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7080   -2.4824   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1660   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -0.0803    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.2172   -0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7290    0.9102    0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1861    0.6335    0.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8647    1.5254    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    2.3730    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -0.7792    0.5064 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5622   -0.9797    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509   -1.0282    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -1.4543    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -0.8834   -1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -1.7013   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8669   -3.1555    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -1.4100    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    7.1267   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    5.7880   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    5.9528   -3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    5.4345   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    1.6854    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    1.9800   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.4674    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    1.5219    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    3.6845    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    4.4253    4.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    4.7427    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.6197   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.3943   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -0.4531   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -1.3716    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8231   -3.8358    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -7.2442    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -4.5123    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.3365    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.3719   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -0.3690   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -0.3658   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.7650   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.3070    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.8774   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.7428   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    3.0131    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    2.9926   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -0.3017    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189   -0.7832    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -2.4806    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522   -1.5678    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.4426   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -3.7296   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -3.5094   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -3.3126    1.1576 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  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  2  0  0  0  0
 30 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 34 10  1  0  0  0  0
 48 36  1  0  0  0  0
 30 19  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
 10 53  1  1  0  0  0
 11 54  1  6  0  0  0
 12 55  1  0  0  0  0
 12 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 18 60  1  6  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 25 64  1  0  0  0  0
 29 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  1  0  0  0
 33 68  1  0  0  0  0
 34 69  1  6  0  0  0
 36 70  1  6  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  6  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 42 77  1  0  0  0  0
 44 78  1  0  0  0  0
 44 79  1  0  0  0  0
 44 80  1  0  0  0  0
 46 81  1  6  0  0  0
 47 82  1  0  0  0  0
 47 83  1  0  0  0  0
 47 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021106

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])[C@@](O[H])(C([H])([H])C(=O)C1=N[H])[C@@]1([H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C(\N=C=S)=C(/[H])C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@](O[H])(C(=O)C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N2O16S/c1-6-14(31-10-48)27(39)47-22-16(9-43-13(4)33)45-25(28(40)8-15(34)20(30)19(24(28)36)26(37)38)21(35)23(22)46-18-7-17(42-5)29(41,11(2)32)12(3)44-18/h6,12,16-18,21-23,25,30,35-36,40-41H,7-9H2,1-5H3,(H,37,38)/b14-6-,30-20+/t12-,16+,17-,18+,21+,22+,23+,25+,28+,29+/m1/s1

> <INCHI_KEY>
YASNRWMRDSCJIV-STSZLFIVSA-N

> <FORMULA>
C29H36N2O16S

> <MOLECULAR_WEIGHT>
700.67

> <EXACT_MASS>
700.178554261

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
65.69382270187862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2S,3S,4S,5S,6S)-4-{[(2R,4R,5S,6R)-5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-[(acetyloxy)methyl]-3-hydroxy-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.695533742985308

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.19497275162107

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5964814924691004

> <JCHEM_PKA_STRONGEST_BASIC>
2.4947859259559473

> <JCHEM_POLAR_SURFACE_AREA>
278.09

> <JCHEM_REFRACTIVITY>
171.81510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2S,3S,4S,5S,6S)-4-{[(2R,4R,5S,6R)-5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-[(acetyloxy)methyl]-3-hydroxy-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
    1.9234    6.0781   -2.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    5.1655   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    4.0537   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    3.6684   -3.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    2.7533   -3.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.6564   -4.2494 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    3.1880   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    3.4630    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    2.0110   -1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.1632   -0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6700    1.0554   -0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2920    1.2993    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.4513    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    2.8067    2.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    4.0130    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    2.1151    3.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    0.0020   -1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -1.2636   -0.8878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8141   -2.1252   -0.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5824   -2.2289   -1.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -1.4262    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0980   -2.2413    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2081   -1.8286   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -3.6424    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9134   -4.3156    1.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -4.2103    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329   -5.6307    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -6.2753    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -6.3092    1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305   -3.5054   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -4.2527   -0.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -1.2978   -0.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7080   -2.4824   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -0.1660   -0.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5681   -0.0803    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.2172   -0.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7290    0.9102    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    0.6335    0.1779 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8647    1.5254    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    2.3730    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -0.7792    0.5064 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5622   -0.9797    1.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9509   -1.0282    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -1.4543    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964   -0.8834   -1.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5695   -1.7013   -0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8669   -3.1555    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -1.4100    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    7.1267   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151    5.7880   -2.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    5.9528   -3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    5.4345   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    1.6854    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    1.9800   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.4674    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    1.5219    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    3.6845    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869    4.4253    4.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200    4.7427    2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -1.6197   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0901   -1.3943   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519   -0.4531   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -1.3716    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8231   -3.8358    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920   -7.2442    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -4.5123    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.3365    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -2.3719   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -0.3690   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298   -0.3658   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    1.7650   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    1.3070    1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.8774   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.7428   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    3.0131    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0489    2.9926   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -0.3017    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9189   -0.7832    0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -2.4806    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522   -1.5678    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.4426   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -3.7296   -0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7330   -3.5094   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -3.3126    1.1576 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  2  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  2  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  1
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 41 46  1  0
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 34 10  1  0
 48 36  1  0
 30 19  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
 10 53  1  1
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 12 56  1  0
 15 57  1  0
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 15 59  1  0
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 25 64  1  0
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 31 66  1  0
 32 67  1  1
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 34 69  1  6
 36 70  1  6
 37 71  1  0
 37 72  1  0
 38 73  1  6
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 42 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
 46 81  1  6
 47 82  1  0
 47 83  1  0
 47 84  1  0
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       1.923   6.078  -2.678  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.272   5.165  -1.673  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667   4.054  -2.005  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.607   3.668  -3.361  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.319   2.753  -3.874  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.417   1.656  -4.249  0.00  0.00           S+0
HETATM    7  C   UNK     0       0.049   3.188  -1.012  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.065   3.463   0.221  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.594   2.011  -1.338  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.190   1.163  -0.385  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.670   1.055  -0.508  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.292   1.299   0.875  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.683   2.451   1.466  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.135   2.807   2.744  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.531   4.013   3.417  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.022   2.115   3.287  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.156   0.002  -1.188  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.644  -1.264  -0.888  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.814  -2.125  -0.600  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.582  -2.229  -1.847  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.841  -1.426   0.281  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.098  -2.241   0.202  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.208  -1.829  -0.157  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.948  -3.642   0.593  0.00  0.00           C+0
HETATM   25  N   UNK     0      -6.913  -4.316   1.120  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.626  -4.210   0.339  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.433  -5.631   0.686  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.383  -6.275   0.498  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.507  -6.309   1.269  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.631  -3.505  -0.213  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.450  -4.253  -0.354  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.444  -1.298  -0.055  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.708  -2.482  -0.410  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.483  -0.166  -0.384  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.568  -0.080   0.502  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.813  -0.217  -0.050  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.729   0.910   0.307  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.186   0.634   0.178  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.865   1.525   1.005  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.670   2.373   0.257  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.595  -0.779   0.506  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.562  -0.980   1.884  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.951  -1.028   0.014  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.038  -1.454   0.918  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.196  -0.883  -1.171  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.570  -1.701  -0.139  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.867  -3.155   0.070  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.357  -1.410   0.487  0.00  0.00           O+0
HETATM   49  H   UNK     0       1.924   7.127  -2.335  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.015   5.788  -2.717  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.480   5.953  -3.663  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.299   5.434  -0.623  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.002   1.685   0.605  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.983   1.980  -1.090  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.027   0.467   1.556  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.356   1.522   0.836  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.573   3.684   3.845  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.187   4.425   4.192  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.320   4.743   2.601  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.290  -1.620  -1.935  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.090  -1.394  -1.973  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.152  -0.453  -0.202  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.523  -1.372   1.299  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.823  -3.836   1.266  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.692  -7.244   0.876  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.048  -4.512   0.569  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.550  -1.337   1.027  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.573  -2.372  -1.392  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.115  -0.369  -1.436  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.830  -0.366  -1.134  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.499   1.765  -0.398  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.448   1.307   1.309  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.510   0.877  -0.878  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.394   1.743  -0.296  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.293   3.013   0.929  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.049   2.993  -0.429  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.100  -0.302   2.356  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.919  -0.783   0.886  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.420  -2.481   0.651  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.652  -1.568   1.968  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.427  -1.443  -1.213  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.999  -3.730  -0.271  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.733  -3.509  -0.534  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.015  -3.313   1.158  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   34   53                                             
CONECT   11   10   12   17   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   57   58   59                                             
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   32   60                                             
CONECT   19   18   20   21   30                                             
CONECT   20   19   61                                                       
CONECT   21   19   22   62   63                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   64                                                       
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   65                                                       
CONECT   30   26   31   19                                                  
CONECT   31   30   66                                                       
CONECT   32   18   33   34   67                                             
CONECT   33   32   68                                                       
CONECT   34   32   35   10   69                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   48   70                                             
CONECT   37   36   38   71   72                                             
CONECT   38   37   39   41   73                                             
CONECT   39   38   40                                                       
CONECT   40   39   74   75   76                                             
CONECT   41   38   42   43   46                                             
CONECT   42   41   77                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43   78   79   80                                             
CONECT   45   43                                                            
CONECT   46   41   47   48   81                                             
CONECT   47   46   82   83   84                                             
CONECT   48   46   36                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   25                                                            
CONECT   65   29                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   42                                                            
CONECT   78   44                                                            
CONECT   79   44                                                            
CONECT   80   44                                                            
CONECT   81   46                                                            
CONECT   82   47                                                            
CONECT   83   47                                                            
CONECT   84   47                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

RDKit          3D

84 86  0  0  0  0  0  0  0  0999 V2000
    1.9234    6.0781   -2.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    5.1655   -1.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668    4.0537   -2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    3.6684   -3.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    2.7533   -3.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.6564   -4.2494 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    3.1880   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    3.4630    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6700    1.0554   -0.5083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2920    1.2993    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.4513    1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8141   -2.1252   -0.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8298   -0.3658   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
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 47 83  1  0
 47 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R)-3-[(2S,3S,4S,5S,6S)-4-{[(2R,4R,5S,6R)-5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-[(acetyloxy)methyl]-3-hydroxy-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylate	Generator

Chemical Formula

C₂₉H₃₆N₂O₁₆S

Average Mass

700.6700 Da

Monoisotopic Mass

700.17855 Da

IUPAC Name

(3R)-3-[(2S,3S,4S,5S,6S)-4-{[(2R,4R,5S,6R)-5-acetyl-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-[(acetyloxy)methyl]-3-hydroxy-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O[C@H]2[C@H](O)[C@H](O[C@@H](COC(C)=O)[C@@H]2OC(=O)C(=C\C)\N=C=S)[C@]2(O)CC(=O)C(=N)C(C(O)=O)=C2O)O[C@H](C)[C@@]1(O)C(C)=O

InChI Identifier

InChI=1S/C29H36N2O16S/c1-6-14(31-10-48)27(39)47-22-16(9-43-13(4)33)45-25(28(40)8-15(34)20(30)19(24(28)36)26(37)38)21(35)23(22)46-18-7-17(42-5)29(41,11(2)32)12(3)44-18/h6,12,16-18,21-23,25,30,35-36,40-41H,7-9H2,1-5H3,(H,37,38)/b14-6-,30-20?/t12-,16+,17-,18+,21+,22+,23+,25+,28+,29+/m1/s1

InChI Key

YASNRWMRDSCJIV-STSZLFIVSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	3356604
Streptomyces paulus	LOTUS Database	35616633
Streptomyces paulus strain No.273	Bacteria	KNApSAcK

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	0.65	ALOGPS
logP	-0.7	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	278.09 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	171.82 m³·mol⁻¹	ChemAxon
Polarizability	65.69 Å³	ChemAxon
Number of Rings	3	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

NPA020802

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588982

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Argoudelis AD, Baczynskyj L, Haak WJ, Knoll WM, Mizsak SA, Shilliday FB: New paulomycins produced by Streptomyces paulus. J Antibiot (Tokyo). 1988 Feb;41(2):157-69. doi: 10.7164/antibiotics.41.157. [PubMed:3356604 ]

Showing NP-Card for Paulomycin E (NP0021106)

MOL for NP0021106 (Paulomycin E)

3D MOL for NP0021106 (Paulomycin E)

3D SDF for NP0021106 (Paulomycin E)

3D-SDF for NP0021106 (Paulomycin E)

PDB for NP0021106 (Paulomycin E)

3D PDB for NP0021106 (Paulomycin E)

SMILES for NP0021106 (Paulomycin E)

INCHI for NP0021106 (Paulomycin E)

Structure for NP0021106 (Paulomycin E)

3D Structure for NP0021106 (Paulomycin E)