NP-MRD: Showing NP-Card for Squalestatin U2 (NP0022701)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 07:53:10 UTC

Updated at

2021-07-15 17:39:45 UTC

NP-MRD ID

NP0022701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Squalestatin U2

Provided By

NPAtlas

Description

Squalestatin U2 is found in Phoma sp. C2932. Based on a literature review very few articles have been published on Squalestatin U2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 93 95  0  0  0  0            999 V2000
    4.6495    2.2729   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.9906   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.5552   -0.6329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5472   -0.0990    0.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1332   -0.6044    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238   -1.1762    1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.3991    1.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2506   -3.5097    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -3.2756    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -4.8038    2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.6941    0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2649   -3.8879    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -2.9260    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -4.0087    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -2.0531    2.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -1.6124   -0.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1348   -2.0364   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.2510   -1.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -2.1931   -2.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.4229   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.3356    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743    0.1953   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.6656   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.6006    0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.2233   -1.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4888    1.5795   -1.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4514    2.5496   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507    0.4084   -0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5923   -0.5364   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    1.0009   -0.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6158    0.0880    0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2286   -0.9152   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7722    0.9790    0.9981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2872    1.9292    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    0.5364    0.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0325    1.4034    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -0.0413   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3005   -1.0622   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169    0.3895   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0133    1.3244    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    0.7776   -1.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8396    1.1902   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2469    2.4706   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707    2.7851   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5571    1.8254   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608    0.5079   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329    0.2035   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    2.9549   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    2.7468   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.4066   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -0.1842   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.5703    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.9820    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.4235    2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -5.6044    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -4.5998    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.7716    2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -3.1521   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.3296    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    0.4844   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    2.1393   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    2.0766   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    2.7312    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -0.0960    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -1.6085   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867   -0.3681   -2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -0.3780   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    1.7169   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2639    1.6686    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2650   -0.4702    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -1.7966   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1154   -1.3426    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7443   -0.4337   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6129    0.3685    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521    1.5951    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1474    2.1424    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4783    1.4202    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9262    2.8391    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.0056   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.1275    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.5430    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -1.9662   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.5719    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141    0.8240    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.2499    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    1.4937    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -0.1362   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.5012   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449    3.2885   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.8091   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6070    2.0585   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9400   -0.2368   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638   -0.8319   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 20  5  1  0  0  0  0
 47 42  1  0  0  0  0
 35  5  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  7 54  1  1  0  0  0
 10 55  1  0  0  0  0
 12 56  1  0  0  0  0
 15 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  1  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  6  0  0  0
 27 63  1  0  0  0  0
 28 64  1  1  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  1  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  6  0  0  0
 36 80  1  0  0  0  0
 37 81  1  1  0  0  0
 38 82  1  0  0  0  0
 39 83  1  1  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 41 87  1  0  0  0  0
 41 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 90  1  0  0  0  0
 45 91  1  0  0  0  0
 46 92  1  0  0  0  0
 47 93  1  0  0  0  0
M  END

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
    4.6495    2.2729   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.9906   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.5552   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.0990    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.6044    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238   -1.1762    1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.3991    1.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2506   -3.5097    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -3.2756    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -4.8038    2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.6941    0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2649   -3.8879    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -2.9260    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -4.0087    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -2.0531    2.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -1.6124   -0.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1348   -2.0364   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.2510   -1.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -2.1931   -2.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.4229   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.3356    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743    0.1953   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.6656   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.6006    0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.2233   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888    1.5795   -1.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4514    2.5496   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507    0.4084   -0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5923   -0.5364   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    1.0009   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6158    0.0880    0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2286   -0.9152   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7722    0.9790    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2872    1.9292    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    0.5364    0.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0325    1.4034    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -0.0413   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3005   -1.0622   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169    0.3895   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0133    1.3244    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    0.7776   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396    1.1902   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2469    2.4706   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707    2.7851   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5571    1.8254   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608    0.5079   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329    0.2035   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    2.9549   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    2.7468   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.4066   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -0.1842   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.5703    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.9820    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.4235    2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -5.6044    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -4.5998    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.7716    2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -3.1521   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.3296    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    0.4844   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    2.1393   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    2.0766   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    2.7312    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -0.0960    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -1.6085   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867   -0.3681   -2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -0.3780   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    1.7169   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2639    1.6686    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2650   -0.4702    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -1.7966   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1154   -1.3426    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7443   -0.4337   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6129    0.3685    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521    1.5951    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1474    2.1424    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4783    1.4202    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9262    2.8391    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.0056   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.1275    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.5430    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -1.9662   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.5719    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141    0.8240    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.2499    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    1.4937    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -0.1362   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.5012   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449    3.2885   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.8091   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6070    2.0585   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9400   -0.2368   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638   -0.8319   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 20  5  1  0
 47 42  1  0
 35  5  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  1
 10 55  1  0
 12 56  1  0
 15 57  1  0
 19 58  1  0
 21 59  1  1
 25 60  1  0
 25 61  1  0
 26 62  1  6
 27 63  1  0
 28 64  1  1
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  1
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  6
 36 80  1  0
 37 81  1  1
 38 82  1  0
 39 83  1  1
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
 41 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
M  END


  Mrv1652307042108103D          

 93 95  0  0  0  0            999 V2000
    4.6495    2.2729   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.9906   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.5552   -0.6329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5472   -0.0990    0.6332 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1332   -0.6044    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238   -1.1762    1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.3991    1.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2506   -3.5097    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -3.2756    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -4.8038    2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.6941    0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2649   -3.8879    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -2.9260    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -4.0087    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -2.0531    2.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -1.6124   -0.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1348   -2.0364   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.2510   -1.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -2.1931   -2.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.4229   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.3356    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743    0.1953   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.6656   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.6006    0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.2233   -1.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4888    1.5795   -1.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4514    2.5496   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507    0.4084   -0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5923   -0.5364   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    1.0009   -0.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6158    0.0880    0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2286   -0.9152   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7722    0.9790    0.9981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2872    1.9292    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    0.5364    0.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0325    1.4034    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -0.0413   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3005   -1.0622   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169    0.3895   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0133    1.3244    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    0.7776   -1.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8396    1.1902   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2469    2.4706   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707    2.7851   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5571    1.8254   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608    0.5079   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329    0.2035   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    2.9549   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    2.7468   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.4066   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -0.1842   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.5703    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.9820    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.4235    2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -5.6044    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -4.5998    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.7716    2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -3.1521   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.3296    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    0.4844   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    2.1393   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    2.0766   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    2.7312    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -0.0960    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -1.6085   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867   -0.3681   -2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -0.3780   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    1.7169   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2639    1.6686    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2650   -0.4702    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -1.7966   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1154   -1.3426    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7443   -0.4337   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6129    0.3685    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521    1.5951    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1474    2.1424    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4783    1.4202    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9262    2.8391    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.0056   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.1275    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.5430    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -1.9662   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.5719    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141    0.8240    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.2499    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    1.4937    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -0.1362   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.5012   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449    3.2885   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.8091   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6070    2.0585   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9400   -0.2368   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638   -0.8319   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 20  5  1  0  0  0  0
 47 42  1  0  0  0  0
 35  5  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  7 54  1  1  0  0  0
 10 55  1  0  0  0  0
 12 56  1  0  0  0  0
 15 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  1  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  6  0  0  0
 27 63  1  0  0  0  0
 28 64  1  1  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 31 70  1  1  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  6  0  0  0
 36 80  1  0  0  0  0
 37 81  1  1  0  0  0
 38 82  1  0  0  0  0
 39 83  1  1  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 41 87  1  0  0  0  0
 41 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 90  1  0  0  0  0
 45 91  1  0  0  0  0
 46 92  1  0  0  0  0
 47 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022701

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O14/c1-6-17(2)14-19(4)22(34)16-23(35)45-26-25(37)31(13-12-18(3)24(36)20(5)15-21-10-8-7-9-11-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h7-11,17,19-20,22,24-27,34,36-37,44H,3,6,12-16H2,1-2,4-5H3,(H,38,39)(H,40,41)(H,42,43)/t17-,19-,20-,22+,24-,25-,26-,27-,31+,32-,33+/m1/s1

> <INCHI_KEY>
YKYKYWTXDKTJJG-KNJUPECVSA-N

> <FORMULA>
C33H46O14

> <MOLECULAR_WEIGHT>
666.717

> <EXACT_MASS>
666.288756161

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.10179573849481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-5-benzyl-4-hydroxy-3-methylidenehexyl]-4,7-dihydroxy-6-{[(3S,4R,6R)-3-hydroxy-4,6-dimethyloctanoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
3.4321684989999994

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.260707253648024

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3816061093712726

> <JCHEM_PKA_STRONGEST_BASIC>
-2.932942667527904

> <JCHEM_POLAR_SURFACE_AREA>
237.57999999999996

> <JCHEM_REFRACTIVITY>
160.71489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-5-benzyl-4-hydroxy-3-methylidenehexyl]-4,7-dihydroxy-6-{[(3S,4R,6R)-3-hydroxy-4,6-dimethyloctanoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 95  0  0  0  0  0  0  0  0999 V2000
    4.6495    2.2729   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.9906   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.5552   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.0990    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.6044    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238   -1.1762    1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.3991    1.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2506   -3.5097    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -3.2756    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -4.8038    2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.6941    0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2649   -3.8879    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -2.9260    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -4.0087    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -2.0531    2.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -1.6124   -0.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1348   -2.0364   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.2510   -1.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -2.1931   -2.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.4229   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.3356    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743    0.1953   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.6656   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.6006    0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.2233   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888    1.5795   -1.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4514    2.5496   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507    0.4084   -0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5923   -0.5364   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    1.0009   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6158    0.0880    0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2286   -0.9152   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7722    0.9790    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2872    1.9292    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    0.5364    0.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0325    1.4034    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -0.0413   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3005   -1.0622   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169    0.3895   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0133    1.3244    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    0.7776   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396    1.1902   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2469    2.4706   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707    2.7851   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5571    1.8254   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608    0.5079   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329    0.2035   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    2.9549   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    2.7468   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.4066   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -0.1842   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.5703    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.9820    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.4235    2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -5.6044    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -4.5998    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.7716    2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -3.1521   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.3296    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    0.4844   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    2.1393   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    2.0766   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    2.7312    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -0.0960    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -1.6085   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867   -0.3681   -2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -0.3780   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    1.7169   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2639    1.6686    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2650   -0.4702    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -1.7966   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1154   -1.3426    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7443   -0.4337   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6129    0.3685    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521    1.5951    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1474    2.1424    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4783    1.4202    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9262    2.8391    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.0056   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.1275    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.5430    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -1.9662   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.5719    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141    0.8240    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.2499    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    1.4937    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -0.1362   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.5012   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449    3.2885   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.8091   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6070    2.0585   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9400   -0.2368   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638   -0.8319   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 20  5  1  0
 47 42  1  0
 35  5  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  1
 10 55  1  0
 12 56  1  0
 15 57  1  0
 19 58  1  0
 21 59  1  1
 25 60  1  0
 25 61  1  0
 26 62  1  6
 27 63  1  0
 28 64  1  1
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  1
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  6
 36 80  1  0
 37 81  1  1
 38 82  1  0
 39 83  1  1
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
 41 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  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       4.649   2.273  -0.564  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.389   0.991  -0.480  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.973   0.555  -0.633  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.547  -0.099   0.633  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.133  -0.604   0.620  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.824  -1.176   1.803  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.279  -2.399   1.890  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.251  -3.510   2.015  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.469  -3.276   2.043  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.794  -4.804   2.102  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.670  -2.694   0.752  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.265  -3.888   0.097  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.051  -2.926   1.226  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.639  -4.009   0.913  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.786  -2.053   2.003  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.546  -1.612  -0.288  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.135  -2.036  -1.588  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.360  -2.251  -1.650  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.355  -2.193  -2.710  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.852  -1.423  -0.443  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.125  -0.336   0.199  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.974   0.195  -0.803  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.240   0.666  -0.515  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.605   0.601   0.687  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.144   1.223  -1.554  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.489   1.579  -1.062  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.451   2.550  -0.038  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.351   0.408  -0.613  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.592  -0.536  -1.762  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.596   1.001  -0.047  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.616   0.088   0.498  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.229  -0.915  -0.405  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.772   0.979   0.998  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.287   1.929   2.064  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.140   0.536   0.328  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.033   1.403   1.396  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.385  -0.041  -0.260  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.301  -1.062  -1.207  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.817   0.390  -0.145  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.013   1.324   1.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.435   0.778  -1.440  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.840   1.190  -1.230  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.247   2.471  -1.039  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.571   2.785  -0.839  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.557   1.825  -0.821  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.161   0.508  -1.015  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.833   0.204  -1.214  0.00  0.00           C+0
HETATM   48  H   UNK     0       3.795   2.955  -0.744  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.622   2.747  -0.476  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.320   1.407  -0.918  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.906  -0.184  -1.482  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.685   0.570   1.489  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.193  -0.982   0.784  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.298  -2.424   2.875  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.227  -5.604   1.697  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.824  -4.600   0.446  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.547  -1.772   2.943  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.194  -3.152  -3.030  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.567  -0.330   1.196  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.190   0.484  -2.363  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.707   2.139  -2.022  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.105   2.077  -1.869  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.530   2.731   0.217  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.741  -0.096   0.189  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.426  -1.609  -1.474  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.887  -0.368  -2.600  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.601  -0.378  -2.225  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.993   1.717  -0.803  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.264   1.669   0.802  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.265  -0.470   1.411  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.639  -1.797  -0.651  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.115  -1.343   0.180  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.744  -0.434  -1.276  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.613   0.369   1.347  0.00  0.00           H+0
HETATM   75  H   UNK     0     -10.152   1.595   0.153  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.147   2.142   2.728  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.478   1.420   2.621  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.926   2.839   1.574  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.380   1.006  -0.627  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.692   2.127   1.289  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.153  -0.543   0.727  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.304  -1.966  -0.803  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.363  -0.572   0.159  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.614   0.824   1.827  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.543   2.250   0.803  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.021   1.494   1.502  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.490  -0.136  -2.110  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.865   1.501  -2.052  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.545   3.289  -1.047  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.912   3.809  -0.684  0.00  0.00           H+0
HETATM   91  H   UNK     0      12.607   2.059  -0.665  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.940  -0.237  -1.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.564  -0.832  -1.360  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2    1    3   37                                                  
CONECT    3    2    4   50   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    4    6   20   35                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   11   54                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   55                                                       
CONECT   11    7   12   13   16                                             
CONECT   12   11   56                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   57                                                       
CONECT   16   11   17   20   21                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   58                                                       
CONECT   20   16    5                                                       
CONECT   21   16   22   35   59                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   60   61                                             
CONECT   26   25   27   28   62                                             
CONECT   27   26   63                                                       
CONECT   28   26   29   30   64                                             
CONECT   29   28   65   66   67                                             
CONECT   30   28   31   68   69                                             
CONECT   31   30   32   33   70                                             
CONECT   32   31   71   72   73                                             
CONECT   33   31   34   74   75                                             
CONECT   34   33   76   77   78                                             
CONECT   35   21   36    5   79                                             
CONECT   36   35   80                                                       
CONECT   37    2   38   39   81                                             
CONECT   38   37   82                                                       
CONECT   39   37   40   41   83                                             
CONECT   40   39   84   85   86                                             
CONECT   41   39   42   87   88                                             
CONECT   42   41   43   47                                                  
CONECT   43   42   44   89                                                  
CONECT   44   43   45   90                                                  
CONECT   45   44   46   91                                                  
CONECT   46   45   47   92                                                  
CONECT   47   46   42   93                                                  
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    7                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   15                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  190    0
END

RDKit          3D

93 95  0  0  0  0  0  0  0  0999 V2000
    4.6495    2.2729   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.9906   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.5552   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -0.0990    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332   -0.6044    0.6202 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238   -1.1762    1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -2.3991    1.8899 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2506   -3.5097    2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -3.2756    2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -4.8038    2.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -2.6941    0.7515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2649   -3.8879    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -2.9260    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -4.0087    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -2.0531    2.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -1.6124   -0.2876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1348   -2.0364   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -2.2510   -1.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -2.1931   -2.7100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.4229   -0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.3356    0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9743    0.1953   -0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.6656   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.6006    0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    1.2233   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4888    1.5795   -1.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4514    2.5496   -0.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507    0.4084   -0.6130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5923   -0.5364   -1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    1.0009   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6158    0.0880    0.4980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2286   -0.9152   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7722    0.9790    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2872    1.9292    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    0.5364    0.3278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0325    1.4034    1.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -0.0413   -0.2601 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3005   -1.0622   -1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169    0.3895   -0.1448 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0133    1.3244    1.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    0.7776   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396    1.1902   -1.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2469    2.4706   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707    2.7851   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5571    1.8254   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608    0.5079   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8329    0.2035   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    2.9549   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    2.7468   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.4066   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -0.1842   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    0.5703    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.9820    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.4235    2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -5.6044    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -4.5998    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -1.7716    2.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942   -3.1521   -3.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.3296    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896    0.4844   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    2.1393   -2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    2.0766   -1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    2.7312    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -0.0960    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260   -1.6085   -1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8867   -0.3681   -2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6010   -0.3780   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9927    1.7169   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2639    1.6686    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2650   -0.4702    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -1.7966   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1154   -1.3426    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7443   -0.4337   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6129    0.3685    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1521    1.5951    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1474    2.1424    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4783    1.4202    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9262    2.8391    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.0056   -0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    2.1275    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -0.5430    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -1.9662   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -0.5719    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6141    0.8240    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.2499    0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    1.4937    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -0.1362   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    1.5012   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449    3.2885   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.8091   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6070    2.0585   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9400   -0.2368   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638   -0.8319   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 16 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 20  5  1  0
 47 42  1  0
 35  5  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  7 54  1  1
 10 55  1  0
 12 56  1  0
 15 57  1  0
 19 58  1  0
 21 59  1  1
 25 60  1  0
 25 61  1  0
 26 62  1  6
 27 63  1  0
 28 64  1  1
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  1
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  6
 36 80  1  0
 37 81  1  1
 38 82  1  0
 39 83  1  1
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
 41 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-5-Benzyl-4-hydroxy-3-methylidenehexyl]-4,7-dihydroxy-6-[(3-hydroxy-4,6-dimethyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate	Generator

Chemical Formula

C₃₃H₄₆O₁₄

Average Mass

666.7170 Da

Monoisotopic Mass

666.28876 Da

IUPAC Name

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-5-benzyl-4-hydroxy-3-methylidenehexyl]-4,7-dihydroxy-6-{[(3S,4R,6R)-3-hydroxy-4,6-dimethyloctanoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Traditional Name

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-5-benzyl-4-hydroxy-3-methylidenehexyl]-4,7-dihydroxy-6-{[(3S,4R,6R)-3-hydroxy-4,6-dimethyloctanoyl]oxy}-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)C(O)CC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@@H](O)[C@H](C)CC3=CC=CC=C3)O[C@@]1(C(O)=O)[C@@](O)([C@H](O2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C33H46O14/c1-6-17(2)14-19(4)22(34)16-23(35)45-26-25(37)31(13-12-18(3)24(36)20(5)15-21-10-8-7-9-11-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h7-11,17,19-20,22,24-27,34,36-37,44H,3,6,12-16H2,1-2,4-5H3,(H,38,39)(H,40,41)(H,42,43)/t17?,19?,20-,22?,24-,25-,26-,27-,31+,32-,33+/m1/s1

InChI Key

YKYKYWTXDKTJJG-KNJUPECVSA-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
Phoma sp. C2932	NPAtlas	8071119

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	1.81	ALOGPS
logP	3.43	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.58 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	160.71 m³·mol⁻¹	ChemAxon
Polarizability	69.1 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

NPA009402

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585707

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Squalestatin U2 (NP0022701)

MOL for NP0022701 (Squalestatin U2)

3D MOL for NP0022701 (Squalestatin U2)

3D SDF for NP0022701 (Squalestatin U2)

3D-SDF for NP0022701 (Squalestatin U2)

PDB for NP0022701 (Squalestatin U2)

3D PDB for NP0022701 (Squalestatin U2)

SMILES for NP0022701 (Squalestatin U2)

INCHI for NP0022701 (Squalestatin U2)

Structure for NP0022701 (Squalestatin U2)

3D Structure for NP0022701 (Squalestatin U2)