NP-MRD: Showing NP-Card for Paulomenol B (NP0020972)

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Record Information

Version

2.0

Created at

2021-01-06 06:17:40 UTC

Updated at

2021-07-15 17:35:07 UTC

NP-MRD ID

NP0020972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paulomenol B

Provided By

NPAtlas

Description

Paulomenol B is found in Streptomyces, Streptomyces paulus and Streptomyces paulus strain No.273. Paulomenol B was first documented in 1988 (PMID: 3192491). Based on a literature review very few articles have been published on (3S)-3-[(2S,3S,4R,5R,6S)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]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


  Mrv1652307042107553D          

 86 88  0  0  0  0            999 V2000
    3.8707   -4.9629   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -3.9935    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -2.7218   -0.2135 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0392   -2.1874   -0.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0452   -1.6147    0.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4977   -0.4012   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.4209   -0.4594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5868    0.5464    0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3556    0.1760    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    0.3074    0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9411    1.0575    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5123    0.8086    2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    2.5230    0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8487    3.3294    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    4.3443    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409    2.8550    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2492    3.6386    1.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814    1.4222    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518    0.9051    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7604    1.6508    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053   -0.4491    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    0.6308    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -0.7349    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.5142   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -0.3557   -1.9420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2004   -0.0651   -3.3726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6115   -0.2428   -3.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.0467   -4.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617   -0.2470   -4.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.2949   -5.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -0.0929   -1.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0751    1.2311   -2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -1.4178    1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -0.7147    1.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1535    0.0160    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.7398    0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1832   -2.3889    1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.0097    0.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1190   -2.0044   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -0.0261    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    1.3069    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.6255   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.3517    1.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5509    1.9498    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    3.6996    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -5.0791   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -5.9625    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -4.6992   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -2.8198   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.9899   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.3703   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.2987    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -1.4249   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.5898    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    0.8993    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.7867    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.8196    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.8895    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    2.5888   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    4.6443    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9446   -1.0809    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -1.1536   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -1.4241   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -0.8507   -4.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    0.9172   -3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -1.1823   -5.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2580    0.6175   -5.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3488   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.8000   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.3788   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    0.0213    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.1392    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.3399    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.1665    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -3.2825    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -0.5212   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -2.4296   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764   -1.4077   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -2.8392    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    2.4142    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    1.5422    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    2.8420    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.1580    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    4.5303    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    3.8632    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    3.7573    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36  3  1  0  0  0  0
 31  7  1  0  0  0  0
 22 11  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  6  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  1  0  0  0
  7 53  1  1  0  0  0
  8 54  1  1  0  0  0
  9 55  1  0  0  0  0
 10 56  1  1  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 17 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 63  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  6  0  0  0
 32 70  1  0  0  0  0
 34 71  1  6  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  6  0  0  0
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 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 43 80  1  1  0  0  0
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 44 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 45 86  1  0  0  0  0
M  END

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
    3.8707   -4.9629   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -3.9935    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -2.7218   -0.2135 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0392   -2.1874   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.6147    0.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4977   -0.4012   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.4209   -0.4594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5868    0.5464    0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3556    0.1760    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    0.3074    0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9411    1.0575    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5123    0.8086    2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    2.5230    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487    3.3294    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    4.3443    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409    2.8550    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2492    3.6386    1.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814    1.4222    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518    0.9051    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7604    1.6508    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053   -0.4491    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    0.6308    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -0.7349    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.5142   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -0.3557   -1.9420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2004   -0.0651   -3.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -0.2428   -3.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.0467   -4.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617   -0.2470   -4.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.2949   -5.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -0.0929   -1.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0751    1.2311   -2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -1.4178    1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -0.7147    1.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1535    0.0160    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.7398    0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1832   -2.3889    1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.0097    0.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1190   -2.0044   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -0.0261    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    1.3069    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.6255   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.3517    1.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5509    1.9498    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    3.6996    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -5.0791   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -5.9625    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -4.6992   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -2.8198   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.9899   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.3703   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.2987    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -1.4249   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.5898    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    0.8993    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.7867    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.8196    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.8895    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    2.5888   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    4.6443    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9446   -1.0809    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -1.1536   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -1.4241   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -0.8507   -4.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    0.9172   -3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -1.1823   -5.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2580    0.6175   -5.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3488   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.8000   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.3788   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    0.0213    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.1392    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.3399    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.1665    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -3.2825    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -0.5212   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -2.4296   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764   -1.4077   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -2.8392    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    2.4142    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    1.5422    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    2.8420    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.1580    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    4.5303    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    3.8632    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    3.7573    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  1  0
 31 32  1  0
  5 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 36  3  1  0
 31  7  1  0
 22 11  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  6
  4 50  1  0
  4 51  1  0
  5 52  1  1
  7 53  1  1
  8 54  1  1
  9 55  1  0
 10 56  1  1
 12 57  1  0
 13 58  1  0
 13 59  1  0
 17 60  1  0
 21 61  1  0
 23 62  1  0
 25 63  1  1
 26 64  1  0
 26 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  6
 32 70  1  0
 34 71  1  6
 35 72  1  0
 35 73  1  0
 35 74  1  0
 37 75  1  0
 38 76  1  6
 39 77  1  0
 39 78  1  0
 39 79  1  0
 43 80  1  1
 44 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  0
 45 85  1  0
 45 86  1  0
M  END


  Mrv1652307042107553D          

 86 88  0  0  0  0            999 V2000
    3.8707   -4.9629   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -3.9935    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -2.7218   -0.2135 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0392   -2.1874   -0.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0452   -1.6147    0.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4977   -0.4012   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.4209   -0.4594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5868    0.5464    0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3556    0.1760    1.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    0.3074    0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9411    1.0575    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5123    0.8086    2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    2.5230    0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8487    3.3294    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    4.3443    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409    2.8550    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2492    3.6386    1.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814    1.4222    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518    0.9051    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7604    1.6508    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053   -0.4491    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    0.6308    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -0.7349    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283    0.5142   -1.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -0.3557   -1.9420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2004   -0.0651   -3.3726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6115   -0.2428   -3.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.0467   -4.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617   -0.2470   -4.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.2949   -5.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -0.0929   -1.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0751    1.2311   -2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -1.4178    1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -0.7147    1.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1535    0.0160    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.7398    0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1832   -2.3889    1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.0097    0.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1190   -2.0044   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -0.0261    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    1.3069    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.6255   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.3517    1.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5509    1.9498    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    3.6996    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -5.0791   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -5.9625    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -4.6992   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -2.8198   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.9899   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.3703   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.2987    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -1.4249   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.5898    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    0.8993    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.7867    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.8196    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.8895    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    2.5888   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    4.6443    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9446   -1.0809    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -1.1536   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -1.4241   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -0.8507   -4.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    0.9172   -3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -1.1823   -5.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2580    0.6175   -5.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3488   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.8000   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.3788   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    0.0213    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.1392    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.3399    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.1665    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -3.2825    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -0.5212   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -2.4296   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764   -1.4077   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -2.8392    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    2.4142    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    1.5422    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    2.8420    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.1580    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    4.5303    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    3.8632    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    3.7573    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36  3  1  0  0  0  0
 31  7  1  0  0  0  0
 22 11  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  6  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  5 52  1  1  0  0  0
  7 53  1  1  0  0  0
  8 54  1  1  0  0  0
  9 55  1  0  0  0  0
 10 56  1  1  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 17 60  1  0  0  0  0
 21 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 63  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  6  0  0  0
 32 70  1  0  0  0  0
 34 71  1  6  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  6  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 43 80  1  1  0  0  0
 44 81  1  0  0  0  0
 44 82  1  0  0  0  0
 44 83  1  0  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 45 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020972

> <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])(O[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@](O[H])([C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO16/c1-10(2)26(37)43-12(4)28(39)11(3)42-17(7-16(28)40-6)45-22-20(32)15(9-41-13(5)30)44-24(21(22)33)27(38)8-14(31)19(29)18(23(27)34)25(35)36/h10-12,15-17,20-22,24,29,32-34,38-39H,7-9H2,1-6H3,(H,35,36)/b29-19+/t11-,12-,15-,16-,17-,20+,21-,22+,24-,27+,28-/m0/s1

> <INCHI_KEY>
YPQBBJZWKRQORN-AMWUFBHMSA-N

> <FORMULA>
C28H41NO16

> <MOLECULAR_WEIGHT>
647.627

> <EXACT_MASS>
647.242534244

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.32257432266165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-1.7326152308287395

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.243685858355123

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.617170847503877

> <JCHEM_PKA_STRONGEST_BASIC>
2.5485882120708125

> <JCHEM_POLAR_SURFACE_AREA>
268.88999999999993

> <JCHEM_REFRACTIVITY>
156.58530000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
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   -3.0575    0.3074    0.2133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9411    1.0575    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.5792    4.3443    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7847   -0.3557   -1.9420 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6115   -0.2428   -3.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2809   -0.0467   -4.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7617   -0.2470   -4.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.2949   -5.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -0.0929   -1.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0751    1.2311   -2.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988   -1.4178    1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7922   -0.7147    1.1620 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1535    0.0160    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.7398    0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1832   -2.3889    1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384   -1.0097    0.2279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1190   -2.0044   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -0.0261    1.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    1.3069    0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.6255   -0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.3517    1.7058 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5509    1.9498    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    3.6996    1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731   -5.0791   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -5.9625    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -4.6992   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -2.8198   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -2.9899   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -1.3703   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -2.2987    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -1.4249   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    1.5898    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    0.8993    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.7867    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.8196    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.8895    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    2.5888   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0609    4.6443    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9446   -1.0809    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -1.1536   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -1.4241   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -0.8507   -4.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    0.9172   -3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -1.1823   -5.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2580    0.6175   -5.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3488   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.8000   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.3788   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    0.0213    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.1392    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843   -0.3399    2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309   -0.1665    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -3.2825    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338   -0.5212   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -2.4296   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764   -1.4077   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -2.8392    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    2.4142    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    1.5422    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1661    2.8420    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.1580    2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    4.5303    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    3.8632    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    3.7573    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  1  0
 31 32  1  0
  5 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 36  3  1  0
 31  7  1  0
 22 11  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  6
  4 50  1  0
  4 51  1  0
  5 52  1  1
  7 53  1  1
  8 54  1  1
  9 55  1  0
 10 56  1  1
 12 57  1  0
 13 58  1  0
 13 59  1  0
 17 60  1  0
 21 61  1  0
 23 62  1  0
 25 63  1  1
 26 64  1  0
 26 65  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 31 69  1  6
 32 70  1  0
 34 71  1  6
 35 72  1  0
 35 73  1  0
 35 74  1  0
 37 75  1  0
 38 76  1  6
 39 77  1  0
 39 78  1  0
 39 79  1  0
 43 80  1  1
 44 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  0
 45 85  1  0
 45 86  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       3.871  -4.963  -0.343  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.123  -3.994   0.277  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.283  -2.722  -0.214  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.039  -2.187  -0.895  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.045  -1.615   0.084  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.498  -0.401  -0.329  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.861  -0.421  -0.459  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.587   0.546   0.482  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.356   0.176   1.815  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.058   0.307   0.213  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.941   1.058   1.185  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.512   0.809   2.500  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.831   2.523   0.851  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.849   3.329   1.559  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.579   4.344   2.209  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.241   2.855   1.450  0.00  0.00           C+0
HETATM   17  N   UNK     0      -7.249   3.639   1.570  0.00  0.00           N+0
HETATM   18  C   UNK     0      -6.381   1.422   1.199  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.752   0.905   1.082  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.760   1.651   1.192  0.00  0.00           O+0
HETATM   21  O   UNK     0      -7.905  -0.449   0.843  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.353   0.631   1.083  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.582  -0.735   0.840  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.428   0.514  -1.091  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.785  -0.356  -1.942  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.200  -0.065  -3.373  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.612  -0.243  -3.456  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.281  -0.047  -4.639  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.762  -0.247  -4.669  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.644   0.295  -5.667  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.288  -0.093  -1.855  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.075   1.231  -2.200  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.599  -1.418   1.339  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.792  -0.715   1.162  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.154   0.016   2.412  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.844  -1.740   0.779  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.183  -2.389   1.975  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.038  -1.010   0.228  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.119  -2.004  -0.152  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.523  -0.026   1.107  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.590   1.307   0.773  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.186   1.626  -0.391  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.106   2.352   1.706  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.551   1.950   2.027  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.180   3.700   1.038  0.00  0.00           C+0
HETATM   46  H   UNK     0       3.673  -5.079  -1.419  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.752  -5.963   0.118  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.942  -4.699  -0.237  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.030  -2.820  -1.032  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.574  -2.990  -1.493  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.309  -1.370  -1.594  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.152  -2.299   0.201  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.310  -1.425  -0.210  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.287   1.590   0.318  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.933   0.899   2.339  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.232  -0.787   0.434  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.290   0.820   3.127  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.800   2.890   1.077  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.958   2.589  -0.270  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.061   4.644   1.749  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.945  -1.081   1.650  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.466  -1.154  -0.071  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.025  -1.424  -1.753  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.738  -0.851  -4.005  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.873   0.917  -3.719  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.925  -1.182  -5.261  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.258   0.618  -5.165  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.152  -0.349  -3.643  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.763  -0.800  -2.545  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.092   1.379  -2.346  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.709   0.021   0.314  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.142   1.139   2.292  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.084  -0.340   2.904  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.331  -0.167   3.165  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.741  -3.283   1.970  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.734  -0.521  -0.719  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.009  -2.430  -1.154  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.076  -1.408  -0.186  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.202  -2.839   0.572  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.503   2.414   2.626  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.968   1.542   1.076  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.166   2.842   2.273  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.604   1.158   2.779  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.977   4.530   1.761  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.164   3.863   0.530  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.412   3.757   0.242  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   36   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6   33   52                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   31   53                                             
CONECT    8    7    9   10   54                                             
CONECT    9    8   55                                                       
CONECT   10    8   11   24   56                                             
CONECT   11   10   12   13   22                                             
CONECT   12   11   57                                                       
CONECT   13   11   14   58   59                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   60                                                       
CONECT   18   16   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   61                                                       
CONECT   22   18   23   11                                                  
CONECT   23   22   62                                                       
CONECT   24   10   25                                                       
CONECT   25   24   26   31   63                                             
CONECT   26   25   27   64   65                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   66   67   68                                             
CONECT   30   28                                                            
CONECT   31   25   32    7   69                                             
CONECT   32   31   70                                                       
CONECT   33    5   34                                                       
CONECT   34   33   35   36   71                                             
CONECT   35   34   72   73   74                                             
CONECT   36   34   37   38    3                                             
CONECT   37   36   75                                                       
CONECT   38   36   39   40   76                                             
CONECT   39   38   77   78   79                                             
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   80                                             
CONECT   44   43   81   82   83                                             
CONECT   45   43   84   85   86                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   17                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   43                                                            
CONECT   81   44                                                            
CONECT   82   44                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   45                                                            
CONECT   86   45                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

RDKit          3D

86 88  0  0  0  0  0  0  0  0999 V2000
    3.8707   -4.9629   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -3.9935    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830   -2.7218   -0.2135 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0392   -2.1874   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.6147    0.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4977   -0.4012   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9411    1.0575    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5123    0.8086    2.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8487    3.3294    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    4.3443    2.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409    2.8550    1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3814    1.4222    1.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518    0.9051    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7604    1.6508    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5509    1.9498    2.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2895    0.8196    3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.8895    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9577    2.5888   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9446   -1.0809    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -1.1536   -0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248   -1.4241   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -0.8507   -4.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    0.9172   -3.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2580    0.6175   -5.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1516   -0.3488   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -0.8000   -2.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    1.3788   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    0.0213    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    1.1392    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3309   -0.1665    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -3.2825    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0764   -1.4077   -0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2016   -2.8392    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    2.4142    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9676    1.5422    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1643    3.8632    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    3.7573    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 31  7  1  0
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 45 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-3-[(2S,3S,4R,5R,6S)-6-[(Acetyloxy)methyl]-3,5-dihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]oxy}oxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylate	Generator

Chemical Formula

C₂₈H₄₁NO₁₆

Average Mass

647.6270 Da

Monoisotopic Mass

647.24253 Da

IUPAC Name

(3S)-3-[(2S,3S,4R,5R,6S)-6-[(acetyloxy)methyl]-3,5-dihydroxy-4-{[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2-methylpropanoyl)oxy]ethyl]oxan-2-yl]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](COC(C)=O)O[C@@H]([C@H]2O)[C@@]2(O)CC(=O)C(=N)C(C(O)=O)=C2O)O[C@@H](C)[C@]1(O)[C@H](C)OC(=O)C(C)C

InChI Identifier

InChI=1S/C28H41NO16/c1-10(2)26(37)43-12(4)28(39)11(3)42-17(7-16(28)40-6)45-22-20(32)15(9-41-13(5)30)44-24(21(22)33)27(38)8-14(31)19(29)18(23(27)34)25(35)36/h10-12,15-17,20-22,24,29,32-34,38-39H,7-9H2,1-6H3,(H,35,36)/t11-,12-,15-,16-,17-,20+,21-,22+,24-,27+,28-/m0/s1

InChI Key

YPQBBJZWKRQORN-AMWUFBHMSA-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	3192491
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	-0.45	ALOGPS
logP	-1.7	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	2.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	268.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	156.59 m³·mol⁻¹	ChemAxon
Polarizability	63.32 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

NPA021341

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443243

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Argoudelis AD, Baczynskyj L, Mizsak SA, Shilliday FB: O-demethylpaulomycins A and B, U-77,802 and U-77,803, paulomenols A and B, new metabolites produced by Streptomyces paulus. J Antibiot (Tokyo). 1988 Oct;41(10):1316-30. doi: 10.7164/antibiotics.41.1316. [PubMed:3192491 ]

Showing NP-Card for Paulomenol B (NP0020972)

MOL for NP0020972 (Paulomenol B)

3D MOL for NP0020972 (Paulomenol B)

3D SDF for NP0020972 (Paulomenol B)

3D-SDF for NP0020972 (Paulomenol B)

PDB for NP0020972 (Paulomenol B)

3D PDB for NP0020972 (Paulomenol B)

SMILES for NP0020972 (Paulomenol B)

INCHI for NP0020972 (Paulomenol B)

Structure for NP0020972 (Paulomenol B)

3D Structure for NP0020972 (Paulomenol B)