NP-MRD: Showing NP-Card for FD-891 (NP0022604)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 07:47:58 UTC

Updated at

2021-07-15 17:39:29 UTC

NP-MRD ID

NP0022604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FD-891

Provided By

NPAtlas

Description

FD-891 is found in Streptomyces. FD-891 was first documented in 1994 (PMID: 8002384).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108093D          

 95 96  0  0  0  0            999 V2000
    9.5163    0.3917    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4572   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791    1.2148    0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1178    2.4878   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    0.5204    0.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5022   -0.6728    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -0.0508   -0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2561    1.0841   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -0.5594   -0.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7936   -1.6296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -1.1429   -1.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7430   -0.1620   -2.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.7762   -1.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2052   -0.8056   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1929   -1.4047   -1.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4488   -1.9807   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.2125   -0.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6618    0.3501    0.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0535    1.5988    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.6765   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    2.7726   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    2.9527   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    3.0908    0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4490    3.4407    0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9112    2.9844   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    2.7637    1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4938    3.2246    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257    2.0314    0.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5097    0.7291    1.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8373    0.9319    2.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.4085    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8816   -1.4989    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -0.9371    1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -1.9888    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -2.3462    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.7965    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -2.4550   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -3.4884   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.1407   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -0.7536   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4850   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952    1.4051    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189   -0.1548    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -0.1200   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.5933    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    2.3288   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573    3.2865    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.8792    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    1.2546    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451   -0.6169    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -1.6300    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.6237    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -0.7693   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    1.5610   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.2846    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.8657    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -2.5980    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -1.3828    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.9004   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.5125   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.6184   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -2.1866   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.2683   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.0020   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -2.1223   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.8206   -2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -1.2070   -3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.3947   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.5033   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -0.4837    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.4389    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    1.7111    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    3.5437   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    2.7474   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    3.0091   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.2254    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    3.9329    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    4.5461    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    2.0417   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    2.4788    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    2.0405   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5764    0.4963    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.6969    3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -0.0412   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -2.0219    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.9185    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.1474   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.3807    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.7298    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -2.0040    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -3.3963    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -3.8511    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -4.1066   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -2.9841   -3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -4.1785   -2.2366 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 17  1  0  0  0  0
 28 26  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  1  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  1  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  6  0  0  0
  8 54  1  0  0  0  0
  9 55  1  1  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  6  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 65  1  1  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  6  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 19 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 78  1  6  0  0  0
 25 79  1  0  0  0  0
 26 80  1  1  0  0  0
 28 81  1  6  0  0  0
 29 82  1  1  0  0  0
 30 83  1  0  0  0  0
 31 84  1  6  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
M  END

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
    9.5163    0.3917    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4572   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791    1.2148    0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1178    2.4878   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    0.5204    0.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5022   -0.6728    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -0.0508   -0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2561    1.0841   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -0.5594   -0.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7936   -1.6296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -1.1429   -1.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7430   -0.1620   -2.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.7762   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.8056   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.4047   -1.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4488   -1.9807   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.2125   -0.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6618    0.3501    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    1.5988    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.6765   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    2.7726   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    2.9527   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    3.0908    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    3.4407    0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9112    2.9844   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    2.7637    1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4938    3.2246    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257    2.0314    0.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5097    0.7291    1.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8373    0.9319    2.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.4085    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8816   -1.4989    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -0.9371    1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -1.9888    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -2.3462    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.7965    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -2.4550   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -3.4884   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.1407   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -0.7536   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4850   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952    1.4051    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189   -0.1548    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -0.1200   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.5933    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    2.3288   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573    3.2865    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.8792    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    1.2546    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451   -0.6169    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -1.6300    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.6237    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -0.7693   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    1.5610   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.2846    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.8657    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -2.5980    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -1.3828    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.9004   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.5125   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.6184   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -2.1866   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.2683   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.0020   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -2.1223   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.8206   -2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -1.2070   -3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.3947   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.5033   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -0.4837    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.4389    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    1.7111    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    3.5437   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    2.7474   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    3.0091   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.2254    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    3.9329    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    4.5461    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    2.0417   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    2.4788    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    2.0405   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5764    0.4963    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.6969    3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -0.0412   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -2.0219    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.9185    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.1474   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.3807    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.7298    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -2.0040    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -3.3963    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -3.8511    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -4.1066   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -2.9841   -3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -4.1785   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 17  1  0
 28 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  1
  4 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  1
  6 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  6
  8 54  1  0
  9 55  1  1
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  6
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  6
 18 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  6
 25 79  1  0
 26 80  1  1
 28 81  1  6
 29 82  1  1
 30 83  1  0
 31 84  1  6
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
M  END


  Mrv1652307042108093D          

 95 96  0  0  0  0            999 V2000
    9.5163    0.3917    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4572   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791    1.2148    0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1178    2.4878   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    0.5204    0.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5022   -0.6728    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -0.0508   -0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2561    1.0841   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -0.5594   -0.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7936   -1.6296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -1.1429   -1.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7430   -0.1620   -2.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.7762   -1.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2052   -0.8056   -1.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1929   -1.4047   -1.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4488   -1.9807   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.2125   -0.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6618    0.3501    0.5027 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0535    1.5988    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.6765   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    2.7726   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    2.9527   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    3.0908    0.2255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4490    3.4407    0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9112    2.9844   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    2.7637    1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4938    3.2246    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257    2.0314    0.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5097    0.7291    1.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8373    0.9319    2.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.4085    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8816   -1.4989    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -0.9371    1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -1.9888    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -2.3462    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.7965    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -2.4550   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -3.4884   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.1407   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -0.7536   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4850   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952    1.4051    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189   -0.1548    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -0.1200   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.5933    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    2.3288   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573    3.2865    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.8792    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    1.2546    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451   -0.6169    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -1.6300    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.6237    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -0.7693   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    1.5610   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.2846    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.8657    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -2.5980    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -1.3828    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.9004   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.5125   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.6184   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -2.1866   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.2683   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.0020   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -2.1223   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.8206   -2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -1.2070   -3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.3947   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.5033   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -0.4837    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.4389    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    1.7111    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    3.5437   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    2.7474   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    3.0091   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.2254    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    3.9329    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    4.5461    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    2.0417   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    2.4788    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    2.0405   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5764    0.4963    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.6969    3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -0.0412   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -2.0219    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.9185    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.1474   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.3807    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.7298    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -2.0040    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -3.3963    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -3.8511    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -4.1066   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -2.9841   -3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -4.1785   -2.2366 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 17  1  0  0  0  0
 28 26  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  1  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  1  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  6  0  0  0
  8 54  1  0  0  0  0
  9 55  1  1  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  6  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 15 65  1  1  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  6  0  0  0
 18 70  1  0  0  0  0
 18 71  1  0  0  0  0
 19 72  1  0  0  0  0
 20 73  1  0  0  0  0
 21 74  1  0  0  0  0
 22 75  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 24 78  1  6  0  0  0
 25 79  1  0  0  0  0
 26 80  1  1  0  0  0
 28 81  1  6  0  0  0
 29 82  1  1  0  0  0
 30 83  1  0  0  0  0
 31 84  1  6  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 33 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022604

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)13-11-9-10-12-14-28(40-33(38)22(4)18-19)20(2)15-16-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3/b11-9-,12-10-,19-17-,22-18-/t20-,21+,23-,24+,25-,26+,27+,28-,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
VOLRALTUADVHPT-SNJOYLRQSA-N

> <FORMULA>
C33H54O8

> <MOLECULAR_WEIGHT>
578.787

> <EXACT_MASS>
578.381868699

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
64.91360490932465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4Z,6Z,10S,12Z,14Z,17R,18R)-10-[(2S,5R,6R,7R,8R,9S)-5,7-dihydroxy-9-methoxy-6,8-dimethyldecan-2-yl]-2,17-dihydroxy-3,5,7-trimethyl-9,19-dioxabicyclo[16.1.0]nonadeca-4,6,12,14-tetraen-8-one

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.262621815666668

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.078141807231003

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.548619360538343

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8523833234021803

> <JCHEM_POLAR_SURFACE_AREA>
128.98

> <JCHEM_REFRACTIVITY>
164.12250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4Z,6Z,10S,12Z,14Z,17R,18R)-10-[(2S,5R,6R,7R,8R,9S)-5,7-dihydroxy-9-methoxy-6,8-dimethyldecan-2-yl]-2,17-dihydroxy-3,5,7-trimethyl-9,19-dioxabicyclo[16.1.0]nonadeca-4,6,12,14-tetraen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
    9.5163    0.3917    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4572   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791    1.2148    0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1178    2.4878   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    0.5204    0.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5022   -0.6728    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -0.0508   -0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2561    1.0841   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -0.5594   -0.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7936   -1.6296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -1.1429   -1.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7430   -0.1620   -2.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.7762   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.8056   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.4047   -1.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4488   -1.9807   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.2125   -0.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6618    0.3501    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    1.5988    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.6765   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    2.7726   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    2.9527   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    3.0908    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    3.4407    0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9112    2.9844   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    2.7637    1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4938    3.2246    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257    2.0314    0.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5097    0.7291    1.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8373    0.9319    2.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.4085    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8816   -1.4989    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -0.9371    1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -1.9888    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -2.3462    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.7965    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -2.4550   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -3.4884   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.1407   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -0.7536   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4850   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952    1.4051    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189   -0.1548    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -0.1200   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.5933    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    2.3288   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573    3.2865    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.8792    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    1.2546    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451   -0.6169    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -1.6300    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.6237    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -0.7693   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    1.5610   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.2846    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.8657    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -2.5980    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -1.3828    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.9004   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.5125   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.6184   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -2.1866   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.2683   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.0020   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -2.1223   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.8206   -2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -1.2070   -3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.3947   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.5033   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -0.4837    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.4389    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    1.7111    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    3.5437   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    2.7474   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    3.0091   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.2254    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    3.9329    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    4.5461    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    2.0417   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    2.4788    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    2.0405   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5764    0.4963    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.6969    3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -0.0412   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -2.0219    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.9185    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.1474   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.3807    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.7298    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -2.0040    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -3.3963    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -3.8511    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -4.1066   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -2.9841   -3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -4.1785   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 17  1  0
 28 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  1
  4 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  1
  6 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  6
  8 54  1  0
  9 55  1  1
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  6
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  6
 18 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  6
 25 79  1  0
 26 80  1  1
 28 81  1  6
 29 82  1  1
 30 83  1  0
 31 84  1  6
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  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       9.516   0.392   0.352  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.246   0.457  -0.124  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.379   1.215   0.591  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.118   2.488  -0.215  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.063   0.520   0.965  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.502  -0.673   1.831  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.431  -0.051  -0.251  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.256   1.084  -1.124  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.017  -0.559  -0.114  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.794  -1.630   0.879  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.639  -1.143  -1.488  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.743  -0.162  -2.473  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.278  -1.776  -1.474  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.205  -0.806  -1.136  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.193  -1.405  -1.091  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.449  -1.981  -2.451  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.136  -0.213  -0.813  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.662   0.350   0.503  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.054   1.599   0.522  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.062   2.676  -0.210  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.035   2.773  -1.255  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.323   2.953  -1.072  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.989   3.091   0.226  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.449   3.441   0.107  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.911   2.984  -1.122  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.225   2.764   1.216  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.494   3.225   1.485  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.426   2.031   0.764  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.510   0.729   1.555  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.837   0.932   2.764  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.808  -0.409   0.833  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.882  -1.499   0.665  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.688  -0.937   1.630  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.940  -1.989   1.361  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.832  -2.346   2.353  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.147  -2.797   0.194  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.948  -2.455  -1.057  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.247  -3.488  -2.116  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.415  -1.141  -1.501  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.018  -0.754  -2.590  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.460  -0.485  -0.851  0.00  0.00           O+0
HETATM   42  H   UNK     0       9.995   1.405   0.412  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.719  -0.155   1.261  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.138  -0.120  -0.453  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.914   1.593   1.508  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.181   2.329  -1.293  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.857   3.287   0.100  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.143   2.879   0.126  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.471   1.255   1.527  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.045  -0.617   2.857  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.341  -1.630   1.351  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.605  -0.624   2.057  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.086  -0.769  -0.742  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.422   1.561  -0.843  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.337   0.285   0.060  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.689  -1.866   0.984  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.273  -2.598   0.634  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.079  -1.383   1.923  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.418  -1.900  -1.714  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.056   0.513  -2.481  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.287  -2.618  -0.756  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.155  -2.187  -2.524  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.453  -0.268  -0.212  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.209  -0.002  -1.936  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.267  -2.122  -0.308  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.227  -2.821  -2.604  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.422  -1.207  -3.245  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.473  -2.395  -2.467  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.764   0.503  -1.613  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.117  -0.484   1.024  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.583   0.439   1.154  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.873   1.711   1.299  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.657   3.544  -0.037  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.737   2.747  -2.334  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.998   3.009  -1.952  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.920   2.225   0.892  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.511   3.933   0.820  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.562   4.546   0.113  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.646   2.042  -1.277  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.629   2.479   2.097  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.697   2.041  -0.295  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.576   0.496   1.730  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.245   1.697   3.207  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.570  -0.041  -0.159  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.076  -2.022   1.606  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.796  -0.919   0.341  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.643  -2.147  -0.190  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.456  -0.381   2.549  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.957  -1.730   2.090  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.149  -2.004   3.360  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.570  -3.396   2.322  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.479  -3.851   0.364  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.136  -4.107  -1.831  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.439  -2.984  -3.078  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.369  -4.178  -2.237  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5   45                                             
CONECT    4    3   46   47   48                                             
CONECT    5    3    6    7   49                                             
CONECT    6    5   50   51   52                                             
CONECT    7    5    8    9   53                                             
CONECT    8    7   54                                                       
CONECT    9    7   10   11   55                                             
CONECT   10    9   56   57   58                                             
CONECT   11    9   12   13   59                                             
CONECT   12   11   60                                                       
CONECT   13   11   14   61   62                                             
CONECT   14   13   15   63   64                                             
CONECT   15   14   16   17   65                                             
CONECT   16   15   66   67   68                                             
CONECT   17   15   18   41   69                                             
CONECT   18   17   19   70   71                                             
CONECT   19   18   20   72                                                  
CONECT   20   19   21   73                                                  
CONECT   21   20   22   74                                                  
CONECT   22   21   23   75                                                  
CONECT   23   22   24   76   77                                             
CONECT   24   23   25   26   78                                             
CONECT   25   24   79                                                       
CONECT   26   24   27   28   80                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   26   81                                             
CONECT   29   28   30   31   82                                             
CONECT   30   29   83                                                       
CONECT   31   29   32   33   84                                             
CONECT   32   31   85   86   87                                             
CONECT   33   31   34   88                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   89   90   91                                             
CONECT   36   34   37   92                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   93   94   95                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   17                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  192    0
END

RDKit          3D

95 96  0  0  0  0  0  0  0  0999 V2000
    9.5163    0.3917    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4572   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791    1.2148    0.5905 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1178    2.4878   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    0.5204    0.9653 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5022   -0.6728    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -0.0508   -0.2508 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2561    1.0841   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -0.5594   -0.1136 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7936   -1.6296    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -1.1429   -1.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7430   -0.1620   -2.4725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -1.7762   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.8056   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.4047   -1.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4488   -1.9807   -2.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.2125   -0.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6618    0.3501    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    1.5988    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    2.6765   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    2.7726   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    2.9527   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887    3.0908    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    3.4407    0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9112    2.9844   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2249    2.7637    1.2156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4938    3.2246    1.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257    2.0314    0.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5097    0.7291    1.5549 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8373    0.9319    2.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084   -0.4085    0.8332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8816   -1.4989    0.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -0.9371    1.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -1.9888    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -2.3462    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -2.7965    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -2.4550   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2466   -3.4884   -2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154   -1.1407   -1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178   -0.7536   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.4850   -0.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9952    1.4051    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189   -0.1548    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -0.1200   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    1.5933    1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    2.3288   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573    3.2865    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    2.8792    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714    1.2546    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0451   -0.6169    2.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -1.6300    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -0.6237    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -0.7693   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221    1.5610   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.2846    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.8657    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -2.5980    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791   -1.3828    1.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.9004   -1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.5125   -2.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -2.6184   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553   -2.1866   -2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.2683   -0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -0.0020   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -2.1223   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -2.8206   -2.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -1.2070   -3.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728   -2.3947   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.5033   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173   -0.4837    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    0.4389    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734    1.7111    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    3.5437   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    2.7474   -2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    3.0091   -1.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    2.2254    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    3.9329    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    4.5461    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6456    2.0417   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291    2.4788    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6974    2.0405   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5764    0.4963    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2446    1.6969    3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701   -0.0412   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761   -2.0219    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7960   -0.9185    0.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.1474   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556   -0.3807    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567   -1.7298    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -2.0040    3.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -3.3963    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788   -3.8511    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356   -4.1066   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -2.9841   -3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -4.1785   -2.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 17  1  0
 28 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  1
  4 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  1
  6 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  6
  8 54  1  0
  9 55  1  1
 10 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  6
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  6
 18 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 23 77  1  0
 24 78  1  6
 25 79  1  0
 26 80  1  1
 28 81  1  6
 29 82  1  1
 30 83  1  0
 31 84  1  6
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 38 93  1  0
 38 94  1  0
 38 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₈

Average Mass

578.7870 Da

Monoisotopic Mass

578.38187 Da

IUPAC Name

(1R,2R,3R,4Z,6Z,10S,12Z,14Z,17R,18R)-10-[(2S,5R,6R,7R,8R,9S)-5,7-dihydroxy-9-methoxy-6,8-dimethyldecan-2-yl]-2,17-dihydroxy-3,5,7-trimethyl-9,19-dioxabicyclo[16.1.0]nonadeca-4,6,12,14-tetraen-8-one

Traditional Name

(1R,2R,3R,4Z,6Z,10S,12Z,14Z,17R,18R)-10-[(2S,5R,6R,7R,8R,9S)-5,7-dihydroxy-9-methoxy-6,8-dimethyldecan-2-yl]-2,17-dihydroxy-3,5,7-trimethyl-9,19-dioxabicyclo[16.1.0]nonadeca-4,6,12,14-tetraen-8-one

CAS Registry Number

Not Available

SMILES

COC(C)C(C)C(O)C(C)C(O)CC[C@H](C)[C@@H]1C\C=C/C=C\C[C@@H](O)[C@H]2O[C@@H]2[C@H](O)[C@H](C)\C=C(\C)/C=C(C)\C(=O)O1

InChI Identifier

InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)13-11-9-10-12-14-28(40-33(38)22(4)18-19)20(2)15-16-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3/b11-9-,12-10-,19-17-,22-18-/t20-,21+,23?,24?,25?,26?,27+,28-,29+,30?,31+,32+/m0/s1

InChI Key

VOLRALTUADVHPT-SNJOYLRQSA-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	8002384

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	4.16	ALOGPS
logP	4.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.55	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.12 m³·mol⁻¹	ChemAxon
Polarizability	64.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Seki-Asano M, Okazaki T, Yamagishi M, Sakai N, Hanada K, Mizoue K: Isolation and characterization of new 18-membered macrolides FD-891 and FD-892. J Antibiot (Tokyo). 1994 Nov;47(11):1226-33. doi: 10.7164/antibiotics.47.1226. [PubMed:8002384 ]

Showing NP-Card for FD-891 (NP0022604)

MOL for NP0022604 (FD-891)

3D MOL for NP0022604 (FD-891)

3D SDF for NP0022604 (FD-891)

3D-SDF for NP0022604 (FD-891)

PDB for NP0022604 (FD-891)

3D PDB for NP0022604 (FD-891)

SMILES for NP0022604 (FD-891)

INCHI for NP0022604 (FD-891)

Structure for NP0022604 (FD-891)

3D Structure for NP0022604 (FD-891)