NP-MRD: Showing NP-Card for trigonotin A (NP0033909)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 17:47:30 UTC

Updated at

2021-06-30 00:03:58 UTC

NP-MRD ID

NP0033909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trigonotin A

Provided By

JEOL Database JEOL Logo

Description

trigonotin A is found in Trigonotis peduncularis. trigonotin A was first documented in 2008 (Otsuka, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119473D          

 94 99  0  0  0  0            999 V2000
    3.8440    1.4670    4.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    2.2435    4.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.4721    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    2.0572    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    2.3457    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.8396   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2459    2.9246   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.9681   -2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.9792   -3.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    4.9323   -3.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    5.9280   -4.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    6.0685   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    4.8722   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    5.7537   -3.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.9111   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    3.9018   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    4.9070   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    1.9604   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.8171   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -0.1773   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    0.1108   -2.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.4189   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -2.5380   -2.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3969   -2.9635   -0.5627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1009    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -1.5165    1.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3907   -2.2468    2.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8647   -3.5578    2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.1130    1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.2547    0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4070   -0.1253    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    0.2554    1.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3691   -0.6732    0.4661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8546   -0.3831   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -1.2867   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -0.9271   -3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -2.2585   -1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784    1.7597    1.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7640    2.4955    2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    2.2478    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8177    3.6789    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.7859    0.7309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189    2.4106    2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -1.6607    1.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -0.5415    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -0.4323   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.0468    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    0.5411   -1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1707   -2.9879    0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0426   -3.2366   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.0646    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    3.4960    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    3.1921    3.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    3.6133    4.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    1.9764    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.3548    5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.4648    3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4965    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    1.5615   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    3.9893   -4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    6.9327   -6.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    5.1901   -6.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    6.2640   -5.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    5.3881   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    4.5869    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    5.0503    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    5.8567   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    2.1502   -3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -2.3271   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -3.3656   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -3.9623   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -1.6650    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -2.3548    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -3.9564    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.2048   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    0.0632    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -1.7128    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -0.5361    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -1.0828   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    0.1127   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.5657   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    2.0019    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    2.4229    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.8711   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    3.9919    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    2.1105    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    1.9488    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -1.6179    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.0339   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -3.8174    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.8819    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    3.3117   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    4.0648    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    3.3188    4.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
 13 10  1  0  0  0  0
 48 46  1  0  0  0  0
 42 43  1  0  0  0  0
 20 21  2  0  0  0  0
 10  9  2  0  0  0  0
 46 47  2  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  2  0  0  0  0
 13 14  1  0  0  0  0
 30 31  1  0  0  0  0
 15 16  1  0  0  0  0
 40 41  1  0  0  0  0
 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 53 54  1  0  0  0  0
 38 39  1  0  0  0  0
  3  2  1  0  0  0  0
 32 38  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
 20 22  1  0  0  0  0
  7  6  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 48  1  0  0  0  0
 48  6  1  0  0  0  0
 44 49  1  0  0  0  0
 49 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 44  1  0  0  0  0
 38 40  1  0  0  0  0
 26 27  1  0  0  0  0
  6  5  1  0  0  0  0
 49 50  1  0  0  0  0
 26 29  1  1  0  0  0
 30 29  1  0  0  0  0
 33 34  1  0  0  0  0
  5 51  2  0  0  0  0
 34 35  1  0  0  0  0
 40 42  1  0  0  0  0
 35 36  1  0  0  0  0
 51 52  1  0  0  0  0
 35 37  2  0  0  0  0
  7 15  1  0  0  0  0
 27 28  1  0  0  0  0
 52 53  2  0  0  0  0
 46 45  1  0  0  0  0
 45 44  1  0  0  0  0
 42 30  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 53  3  1  0  0  0  0
 11 12  1  0  0  0  0
 30 75  1  6  0  0  0
 32 76  1  1  0  0  0
 38 82  1  6  0  0  0
 40 84  1  6  0  0  0
 42 86  1  6  0  0  0
 43 87  1  0  0  0  0
 41 85  1  0  0  0  0
 39 83  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
  9 60  1  0  0  0  0
 18 68  1  0  0  0  0
 48 89  1  6  0  0  0
  6 59  1  1  0  0  0
 51 92  1  0  0  0  0
 52 93  1  0  0  0  0
  4 58  1  0  0  0  0
 14 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 54 94  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
 44 88  1  1  0  0  0
 24 71  1  6  0  0  0
 49 90  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 50 91  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 28 74  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
M  END

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
    3.8440    1.4670    4.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    2.2435    4.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.4721    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    2.0572    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    2.3457    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.8396   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2459    2.9246   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.9681   -2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.9792   -3.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    4.9323   -3.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    5.9280   -4.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    6.0685   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    4.8722   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    5.7537   -3.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.9111   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    3.9018   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    4.9070   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    1.9604   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.8171   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -0.1773   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    0.1108   -2.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.4189   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -2.5380   -2.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.9635   -0.5627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1009    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -1.5165    1.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3907   -2.2468    2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -3.5578    2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.1130    1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.2547    0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4070   -0.1253    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    0.2554    1.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3691   -0.6732    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -0.3831   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -1.2867   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -0.9271   -3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -2.2585   -1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784    1.7597    1.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7640    2.4955    2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    2.2478    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8177    3.6789    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.7859    0.7309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189    2.4106    2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -1.6607    1.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -0.5415    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -0.4323   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.0468    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    0.5411   -1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1707   -2.9879    0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0426   -3.2366   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.0646    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    3.4960    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    3.1921    3.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    3.6133    4.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    1.9764    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.3548    5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.4648    3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4965    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    1.5615   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    3.9893   -4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    6.9327   -6.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    5.1901   -6.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    6.2640   -5.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    5.3881   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    4.5869    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    5.0503    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    5.8567   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    2.1502   -3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -2.3271   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -3.3656   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -3.9623   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -1.6650    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -2.3548    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -3.9564    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.2048   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    0.0632    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -1.7128    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -0.5361    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -1.0828   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    0.1127   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.5657   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    2.0019    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    2.4229    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.8711   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    3.9919    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    2.1105    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    1.9488    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -1.6179    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.0339   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -3.8174    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.8819    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    3.3117   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    4.0648    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    3.3188    4.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  2  0
  3  4  2  0
  4  5  1  0
 19 20  1  0
 13 10  1  0
 48 46  1  0
 42 43  1  0
 20 21  2  0
 10  9  2  0
 46 47  2  0
  9  8  1  0
 10 11  1  0
  7  8  2  0
 13 14  1  0
 30 31  1  0
 15 16  1  0
 40 41  1  0
 16 17  1  0
 31 32  1  0
 53 54  1  0
 38 39  1  0
  3  2  1  0
 32 38  1  0
  2  1  1  0
 32 33  1  0
 20 22  1  0
  7  6  1  0
  8 18  1  0
 18 19  2  0
 19 48  1  0
 48  6  1  0
 44 49  1  0
 49 24  1  0
 24 25  1  0
 25 26  1  0
 26 44  1  0
 38 40  1  0
 26 27  1  0
  6  5  1  0
 49 50  1  0
 26 29  1  1
 30 29  1  0
 33 34  1  0
  5 51  2  0
 34 35  1  0
 40 42  1  0
 35 36  1  0
 51 52  1  0
 35 37  2  0
  7 15  1  0
 27 28  1  0
 52 53  2  0
 46 45  1  0
 45 44  1  0
 42 30  1  0
 24 23  1  0
 23 22  1  0
 53  3  1  0
 11 12  1  0
 30 75  1  6
 32 76  1  1
 38 82  1  6
 40 84  1  6
 42 86  1  6
 43 87  1  0
 41 85  1  0
 39 83  1  0
 33 77  1  0
 33 78  1  0
  9 60  1  0
 18 68  1  0
 48 89  1  6
  6 59  1  1
 51 92  1  0
 52 93  1  0
  4 58  1  0
 14 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 54 94  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 44 88  1  1
 24 71  1  6
 49 90  1  1
 27 72  1  0
 27 73  1  0
 50 91  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 28 74  1  0
 23 69  1  0
 23 70  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
M  END


  Mrv1652306202119473D          

 94 99  0  0  0  0            999 V2000
    3.8440    1.4670    4.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    2.2435    4.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.4721    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    2.0572    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    2.3457    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.8396   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2459    2.9246   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.9681   -2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.9792   -3.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    4.9323   -3.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    5.9280   -4.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    6.0685   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    4.8722   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    5.7537   -3.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.9111   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    3.9018   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    4.9070   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    1.9604   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.8171   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -0.1773   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    0.1108   -2.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.4189   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -2.5380   -2.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3969   -2.9635   -0.5627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1009    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -1.5165    1.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3907   -2.2468    2.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8647   -3.5578    2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.1130    1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.2547    0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4070   -0.1253    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    0.2554    1.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3691   -0.6732    0.4661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8546   -0.3831   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -1.2867   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -0.9271   -3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -2.2585   -1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784    1.7597    1.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7640    2.4955    2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    2.2478    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8177    3.6789    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.7859    0.7309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189    2.4106    2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -1.6607    1.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -0.5415    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -0.4323   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.0468    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    0.5411   -1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1707   -2.9879    0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0426   -3.2366   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.0646    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    3.4960    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    3.1921    3.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    3.6133    4.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    1.9764    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.3548    5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.4648    3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4965    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    1.5615   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    3.9893   -4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    6.9327   -6.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    5.1901   -6.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    6.2640   -5.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    5.3881   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    4.5869    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    5.0503    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    5.8567   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    2.1502   -3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -2.3271   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -3.3656   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -3.9623   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -1.6650    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -2.3548    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -3.9564    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.2048   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    0.0632    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -1.7128    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -0.5361    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -1.0828   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    0.1127   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.5657   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    2.0019    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    2.4229    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.8711   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    3.9919    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    2.1105    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    1.9488    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -1.6179    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.0339   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -3.8174    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.8819    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    3.3117   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    4.0648    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    3.3188    4.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
 13 10  1  0  0  0  0
 48 46  1  0  0  0  0
 42 43  1  0  0  0  0
 20 21  2  0  0  0  0
 10  9  2  0  0  0  0
 46 47  2  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  2  0  0  0  0
 13 14  1  0  0  0  0
 30 31  1  0  0  0  0
 15 16  1  0  0  0  0
 40 41  1  0  0  0  0
 16 17  1  0  0  0  0
 31 32  1  0  0  0  0
 53 54  1  0  0  0  0
 38 39  1  0  0  0  0
  3  2  1  0  0  0  0
 32 38  1  0  0  0  0
  2  1  1  0  0  0  0
 32 33  1  0  0  0  0
 20 22  1  0  0  0  0
  7  6  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 48  1  0  0  0  0
 48  6  1  0  0  0  0
 44 49  1  0  0  0  0
 49 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 44  1  0  0  0  0
 38 40  1  0  0  0  0
 26 27  1  0  0  0  0
  6  5  1  0  0  0  0
 49 50  1  0  0  0  0
 26 29  1  1  0  0  0
 30 29  1  0  0  0  0
 33 34  1  0  0  0  0
  5 51  2  0  0  0  0
 34 35  1  0  0  0  0
 40 42  1  0  0  0  0
 35 36  1  0  0  0  0
 51 52  1  0  0  0  0
 35 37  2  0  0  0  0
  7 15  1  0  0  0  0
 27 28  1  0  0  0  0
 52 53  2  0  0  0  0
 46 45  1  0  0  0  0
 45 44  1  0  0  0  0
 42 30  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 53  3  1  0  0  0  0
 11 12  1  0  0  0  0
 30 75  1  6  0  0  0
 32 76  1  1  0  0  0
 38 82  1  6  0  0  0
 40 84  1  6  0  0  0
 42 86  1  6  0  0  0
 43 87  1  0  0  0  0
 41 85  1  0  0  0  0
 39 83  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
  9 60  1  0  0  0  0
 18 68  1  0  0  0  0
 48 89  1  6  0  0  0
  6 59  1  1  0  0  0
 51 92  1  0  0  0  0
 52 93  1  0  0  0  0
  4 58  1  0  0  0  0
 14 64  1  0  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 54 94  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
 44 88  1  1  0  0  0
 24 71  1  6  0  0  0
 49 90  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 50 91  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 28 74  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])C2=C(C([H])=C(OC([H])([H])[H])C(O[H])=C2OC([H])([H])[H])C([H])=C2C(=O)OC([H])([H])[C@]3([H])O[C@@](O[C@@]4([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])O[H])[C@]([H])(OC(=O)[C@]12[H])[C@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H40O19/c1-13(37)49-10-20-25(39)28(42)29(43)34(51-20)54-35(12-36)31-27(41)21(53-35)11-50-32(44)16-7-15-9-19(47-3)26(40)30(48-4)23(15)22(24(16)33(45)52-31)14-5-6-17(38)18(8-14)46-2/h5-9,20-22,24-25,27-29,31,34,36,38-43H,10-12H2,1-4H3/t20-,21+,22-,24+,25-,27-,28-,29-,31-,34-,35-/m1/s1

> <INCHI_KEY>
PKBCQPPURBFDJW-VMHZXELESA-N

> <FORMULA>
C35H40O19

> <MOLECULAR_WEIGHT>
764.686

> <EXACT_MASS>
764.216379068

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.13951351812017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6R)-6-{[(1R,4R,5R,17S,19R,20R)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0^{4,13}.0^{6,11}]icosa-6(11),7,9,12-tetraen-19-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-0.3806785926666676

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.003877684464552

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.11135467511723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.456550487281179

> <JCHEM_POLAR_SURFACE_AREA>
275.89

> <JCHEM_REFRACTIVITY>
175.83210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6R)-6-{[(1R,4R,5R,17S,19R,20R)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0^{4,13}.0^{6,11}]icosa-6(11),7,9,12-tetraen-19-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 99  0  0  0  0  0  0  0  0999 V2000
    3.8440    1.4670    4.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    2.2435    4.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.4721    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    2.0572    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    2.3457    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.8396   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2459    2.9246   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.9681   -2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.9792   -3.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    4.9323   -3.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    5.9280   -4.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    6.0685   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    4.8722   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    5.7537   -3.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.9111   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    3.9018   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    4.9070   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    1.9604   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.8171   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -0.1773   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    0.1108   -2.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.4189   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -2.5380   -2.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.9635   -0.5627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1009    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -1.5165    1.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3907   -2.2468    2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -3.5578    2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.1130    1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.2547    0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4070   -0.1253    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    0.2554    1.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3691   -0.6732    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -0.3831   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -1.2867   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -0.9271   -3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -2.2585   -1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784    1.7597    1.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7640    2.4955    2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    2.2478    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8177    3.6789    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.7859    0.7309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189    2.4106    2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -1.6607    1.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -0.5415    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -0.4323   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.0468    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    0.5411   -1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1707   -2.9879    0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0426   -3.2366   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.0646    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    3.4960    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    3.1921    3.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    3.6133    4.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    1.9764    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.3548    5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.4648    3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4965    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    1.5615   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    3.9893   -4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    6.9327   -6.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    5.1901   -6.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    6.2640   -5.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    5.3881   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    4.5869    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    5.0503    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    5.8567   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    2.1502   -3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -2.3271   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -3.3656   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -3.9623   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -1.6650    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -2.3548    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -3.9564    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.2048   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    0.0632    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -1.7128    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -0.5361    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -1.0828   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    0.1127   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.5657   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    2.0019    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    2.4229    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.8711   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    3.9919    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    2.1105    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    1.9488    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -1.6179    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.0339   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -3.8174    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.8819    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    3.3117   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    4.0648    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    3.3188    4.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  2  0
  3  4  2  0
  4  5  1  0
 19 20  1  0
 13 10  1  0
 48 46  1  0
 42 43  1  0
 20 21  2  0
 10  9  2  0
 46 47  2  0
  9  8  1  0
 10 11  1  0
  7  8  2  0
 13 14  1  0
 30 31  1  0
 15 16  1  0
 40 41  1  0
 16 17  1  0
 31 32  1  0
 53 54  1  0
 38 39  1  0
  3  2  1  0
 32 38  1  0
  2  1  1  0
 32 33  1  0
 20 22  1  0
  7  6  1  0
  8 18  1  0
 18 19  2  0
 19 48  1  0
 48  6  1  0
 44 49  1  0
 49 24  1  0
 24 25  1  0
 25 26  1  0
 26 44  1  0
 38 40  1  0
 26 27  1  0
  6  5  1  0
 49 50  1  0
 26 29  1  1
 30 29  1  0
 33 34  1  0
  5 51  2  0
 34 35  1  0
 40 42  1  0
 35 36  1  0
 51 52  1  0
 35 37  2  0
  7 15  1  0
 27 28  1  0
 52 53  2  0
 46 45  1  0
 45 44  1  0
 42 30  1  0
 24 23  1  0
 23 22  1  0
 53  3  1  0
 11 12  1  0
 30 75  1  6
 32 76  1  1
 38 82  1  6
 40 84  1  6
 42 86  1  6
 43 87  1  0
 41 85  1  0
 39 83  1  0
 33 77  1  0
 33 78  1  0
  9 60  1  0
 18 68  1  0
 48 89  1  6
  6 59  1  1
 51 92  1  0
 52 93  1  0
  4 58  1  0
 14 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 54 94  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 44 88  1  1
 24 71  1  6
 49 90  1  1
 27 72  1  0
 27 73  1  0
 50 91  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 28 74  1  0
 23 69  1  0
 23 70  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.844   1.467   4.140  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.652   2.244   4.179  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.028   2.472   2.979  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.476   2.057   1.725  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.734   2.346   0.558  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255   1.840  -0.794  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.246   2.925  -1.869  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.199   2.968  -2.811  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.163   3.979  -3.787  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.182   4.932  -3.869  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.256   5.928  -4.806  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.165   6.069  -5.705  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.230   4.872  -2.946  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.276   5.754  -3.053  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.240   3.911  -1.927  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.267   3.902  -1.014  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.054   4.907  -0.013  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.131   1.960  -2.781  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.295   0.817  -2.093  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.807  -0.177  -2.186  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.992   0.111  -2.248  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.272  -1.419  -2.169  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.168  -2.538  -2.029  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.397  -2.963  -0.563  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.373  -2.101   0.059  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.821  -1.517   1.263  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.391  -2.247   2.507  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.865  -3.558   2.699  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.124  -0.113   1.368  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.422   0.255   0.897  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.407  -0.125   1.858  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.760   0.255   1.531  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.369  -0.673   0.466  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.855  -0.383  -0.839  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.200  -1.287  -1.797  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.552  -0.927  -3.099  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.920  -2.259  -1.625  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.878   1.760   1.215  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.764   2.495   2.454  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.784   2.248   0.251  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.818   3.679   0.163  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.408   1.786   0.731  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.119   2.411   2.007  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.284  -1.661   1.109  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.134  -0.542   0.283  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.417  -0.432  -0.112  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.348  -1.047   0.397  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.555   0.541  -1.287  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.171  -2.988   0.352  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.043  -3.237  -0.343  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.534   3.065   0.681  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.091   3.496   1.930  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.834   3.192   3.061  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.365   3.613   4.275  0.00  0.00           O+0
HETATM   55  H   UNK     0       4.627   1.976   3.568  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.203   1.355   5.167  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.650   0.465   3.743  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.401   1.496   1.625  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.311   1.562  -0.651  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.339   3.989  -4.494  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.368   6.933  -6.345  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.074   5.190  -6.352  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.231   6.264  -5.168  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.996   5.388  -2.510  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.573   4.587   0.895  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.995   5.050   0.230  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.492   5.857  -0.336  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.767   2.150  -3.364  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.123  -2.327  -2.525  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.697  -3.366  -2.570  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.849  -3.962  -0.589  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.184  -1.665   3.412  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.476  -2.355   2.413  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.373  -3.956   3.429  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.616  -0.205  -0.073  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.317   0.063   2.457  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.135  -1.713   0.726  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.456  -0.536   0.444  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.473  -1.083  -3.029  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.775   0.113  -3.352  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.953  -1.566  -3.891  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.871   2.002   0.821  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.824   2.423   2.735  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.965   1.871  -0.760  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.760   3.992   1.088  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.620   2.111   0.043  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.318   1.949   2.333  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.263  -1.618   2.056  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.228   0.034  -1.996  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.274  -3.817   1.056  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.779  -2.882   0.198  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.070   3.312  -0.188  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.831   4.065   2.020  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.035   3.319   4.922  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   53                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4    6   51                                                  
CONECT    6    7   48    5   59                                             
CONECT    7    8    6   15                                                  
CONECT    8    9    7   18                                                  
CONECT    9   10    8   60                                                  
CONECT   10   13    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   61   62   63                                             
CONECT   13   15   10   14                                                  
CONECT   14   13   64                                                       
CONECT   15   13   16    7                                                  
CONECT   16   15   17                                                       
CONECT   17   16   65   66   67                                             
CONECT   18    8   19   68                                                  
CONECT   19   20   18   48                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   24   22   69   70                                             
CONECT   24   49   25   23   71                                             
CONECT   25   24   26                                                       
CONECT   26   25   44   27   29                                             
CONECT   27   26   28   72   73                                             
CONECT   28   27   74                                                       
CONECT   29   26   30                                                       
CONECT   30   31   29   42   75                                             
CONECT   31   30   32                                                       
CONECT   32   31   38   33   76                                             
CONECT   33   32   34   77   78                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   79   80   81                                             
CONECT   37   35                                                            
CONECT   38   39   32   40   82                                             
CONECT   39   38   83                                                       
CONECT   40   41   38   42   84                                             
CONECT   41   40   85                                                       
CONECT   42   43   40   30   86                                             
CONECT   43   42   87                                                       
CONECT   44   49   26   45   88                                             
CONECT   45   46   44                                                       
CONECT   46   48   47   45                                                  
CONECT   47   46                                                            
CONECT   48   46   19    6   89                                             
CONECT   49   44   24   50   90                                             
CONECT   50   49   91                                                       
CONECT   51    5   52   92                                                  
CONECT   52   51   53   93                                                  
CONECT   53   54   52    3                                                  
CONECT   54   53   94                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    9                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
CONECT   92   51                                                            
CONECT   93   52                                                            
CONECT   94   54                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  198    0
END

RDKit          3D

94 99  0  0  0  0  0  0  0  0999 V2000
    3.8440    1.4670    4.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    2.2435    4.1789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    2.4721    2.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    2.0572    1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    2.3457    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.8396   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2459    2.9246   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    2.9681   -2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    3.9792   -3.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    4.9323   -3.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    5.9280   -4.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    6.0685   -5.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    4.8722   -2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    5.7537   -3.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    3.9111   -1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    3.9018   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    4.9070   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    1.9604   -2.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948    0.8171   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -0.1773   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    0.1108   -2.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -1.4189   -2.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -2.5380   -2.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.9635   -0.5627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3730   -2.1009    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -1.5165    1.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3907   -2.2468    2.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -3.5578    2.6994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -0.1130    1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.2547    0.8970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4070   -0.1253    1.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7599    0.2554    1.5310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3691   -0.6732    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -0.3831   -0.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -1.2867   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -0.9271   -3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9205   -2.2585   -1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8784    1.7597    1.2150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7640    2.4955    2.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    2.2478    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8177    3.6789    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081    1.7859    0.7309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1189    2.4106    2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -1.6607    1.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1335   -0.5415    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -0.4323   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.0468    0.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    0.5411   -1.2866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1707   -2.9879    0.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0426   -3.2366   -0.3428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343    3.0646    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    3.4960    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    3.1921    3.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649    3.6133    4.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    1.9764    3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.3548    5.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.4648    3.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.4965    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    1.5615   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    3.9893   -4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    6.9327   -6.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    5.1901   -6.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312    6.2640   -5.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    5.3881   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733    4.5869    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    5.0503    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    5.8567   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    2.1502   -3.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -2.3271   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -3.3656   -2.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -3.9623   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -1.6650    3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4757   -2.3548    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -3.9564    3.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.2048   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3173    0.0632    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -1.7128    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4564   -0.5361    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -1.0828   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7749    0.1127   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9526   -1.5657   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8711    2.0019    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8243    2.4229    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646    1.8711   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596    3.9919    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    2.1105    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    1.9488    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -1.6179    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.0339   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -3.8174    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.8819    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    3.3117   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310    4.0648    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    3.3188    4.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  2  0
  3  4  2  0
  4  5  1  0
 19 20  1  0
 13 10  1  0
 48 46  1  0
 42 43  1  0
 20 21  2  0
 10  9  2  0
 46 47  2  0
  9  8  1  0
 10 11  1  0
  7  8  2  0
 13 14  1  0
 30 31  1  0
 15 16  1  0
 40 41  1  0
 16 17  1  0
 31 32  1  0
 53 54  1  0
 38 39  1  0
  3  2  1  0
 32 38  1  0
  2  1  1  0
 32 33  1  0
 20 22  1  0
  7  6  1  0
  8 18  1  0
 18 19  2  0
 19 48  1  0
 48  6  1  0
 44 49  1  0
 49 24  1  0
 24 25  1  0
 25 26  1  0
 26 44  1  0
 38 40  1  0
 26 27  1  0
  6  5  1  0
 49 50  1  0
 26 29  1  1
 30 29  1  0
 33 34  1  0
  5 51  2  0
 34 35  1  0
 40 42  1  0
 35 36  1  0
 51 52  1  0
 35 37  2  0
  7 15  1  0
 27 28  1  0
 52 53  2  0
 46 45  1  0
 45 44  1  0
 42 30  1  0
 24 23  1  0
 23 22  1  0
 53  3  1  0
 11 12  1  0
 30 75  1  6
 32 76  1  1
 38 82  1  6
 40 84  1  6
 42 86  1  6
 43 87  1  0
 41 85  1  0
 39 83  1  0
 33 77  1  0
 33 78  1  0
  9 60  1  0
 18 68  1  0
 48 89  1  6
  6 59  1  1
 51 92  1  0
 52 93  1  0
  4 58  1  0
 14 64  1  0
 17 65  1  0
 17 66  1  0
 17 67  1  0
 54 94  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 44 88  1  1
 24 71  1  6
 49 90  1  1
 27 72  1  0
 27 73  1  0
 50 91  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
 28 74  1  0
 23 69  1  0
 23 70  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₀O₁₉

Average Mass

764.6860 Da

Monoisotopic Mass

764.21638 Da

IUPAC Name

[(2R,3S,4R,5R,6R)-6-{[(1R,4R,5R,17S,19R,20R)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0^{4,13}.0^{6,11}]icosa-6(11),7,9,12-tetraen-19-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]1([H])C2=C(C([H])=C(OC([H])([H])[H])C(O[H])=C2OC([H])([H])[H])C([H])=C2C(=O)OC([H])([H])[C@]3([H])O[C@@](O[C@@]4([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])O[H])[C@]([H])(OC(=O)[C@]12[H])[C@]3([H])O[H]

InChI Identifier

InChI=1S/C35H40O19/c1-13(37)49-10-20-25(39)28(42)29(43)34(51-20)54-35(12-36)31-27(41)21(53-35)11-50-32(44)16-7-15-9-19(47-3)26(40)30(48-4)23(15)22(24(16)33(45)52-31)14-5-6-17(38)18(8-14)46-2/h5-9,20-22,24-25,27-29,31,34,36,38-43H,10-12H2,1-4H3/t20-,21+,22-,24+,25-,27-,28-,29-,31-,34-,35-/m1/s1

InChI Key

PKBCQPPURBFDJW-VMHZXELESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trigonotis peduncularis	JEOL database	Otsuka, H., et al, J. Nat. Prod. 71, 1178 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.78	ALOGPS
logP	-0.38	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.11	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	275.89 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.83 m³·mol⁻¹	ChemAxon
Polarizability	72.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Otsuka, H., et al. (2008). Otsuka, H., et al, J. Nat. Prod. 71, 1178 (2008). J. Nat. Prod..

Showing NP-Card for trigonotin A (NP0033909)

MOL for NP0033909 (trigonotin A)

3D MOL for NP0033909 (trigonotin A)

3D SDF for NP0033909 (trigonotin A)

3D-SDF for NP0033909 (trigonotin A)

PDB for NP0033909 (trigonotin A)

3D PDB for NP0033909 (trigonotin A)

SMILES for NP0033909 (trigonotin A)

INCHI for NP0033909 (trigonotin A)

Structure for NP0033909 (trigonotin A)

3D Structure for NP0033909 (trigonotin A)