NP-MRD: Showing NP-Card for (+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside (NP0027926)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 19:57:00 UTC

Updated at

2021-06-29 23:54:22 UTC

NP-MRD ID

NP0027926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

(+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside is found in Indigofera hetrantha. (+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside was first documented in 2005 (Aziz-ur-Rehman, et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121573D          

100104  0  0  0  0            999 V2000
    1.0153   -2.1812   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.2448   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.5421   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7097    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.0615    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    0.0030    3.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8318   -0.4487    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.6589    3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -2.0896    3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -1.3601    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -1.7271    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755   -2.9870    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -0.1547    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.5860    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.1047   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3138   -0.1847   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.9190   -2.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3623   -0.9114   -3.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4019   -1.4941   -2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.3115   -3.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7250   -1.1272   -3.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    1.1369   -2.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7040    1.9741   -3.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.2362   -1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9388    1.2056   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.3258    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.5192    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    2.6120    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.4872    4.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8182   -2.2598    4.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5766   -3.1059    3.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9735   -2.8990    3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.7528    4.6719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7221   -0.0785    5.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2520    1.2417    6.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.9769    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.1647    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.0674    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    2.6860    2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4277    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.6941   -1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.6175   -1.9265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6982    0.9186   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    1.7955   -3.8880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419    0.9062   -4.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5181   -0.1197   -4.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    2.8172   -4.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    3.7359   -5.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    3.5882   -3.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5963    4.4533   -4.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    2.6416   -2.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8672    3.4379   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.9970   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.6151   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.6917   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.4200    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.0531    3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -3.0171    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013   -3.1344    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -3.8029    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -3.0067    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.8027   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -1.9528   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -1.4889   -4.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788    0.1062   -3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881   -1.1189   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.3593   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -0.7197   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.5128   -3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    1.8527   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    2.2118   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    1.3088   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    2.4980    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    3.5244    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    2.7274    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -3.5524    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.2407    5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -2.6490    5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -4.1706    3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -2.8809    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -3.2658    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.6435    4.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -0.0126    6.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.6344    6.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.5926    6.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.5607    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707    3.2830    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    1.9411    3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.3660    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    2.1483   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    2.2899   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.4011   -5.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    1.4706   -5.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -0.4024   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.3126   -5.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    4.4473   -5.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    4.2561   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    4.7734   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    2.1290   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    2.8222   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
 22 24  1  0  0  0  0
 37 38  1  0  0  0  0
 13 26  1  0  0  0  0
  3  2  1  0  0  0  0
 26  7  2  0  0  0  0
 40 41  1  0  0  0  0
 13 14  1  0  0  0  0
 24 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 15 14  1  0  0  0  0
  8 29  1  0  0  0  0
 42 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 47  1  0  0  0  0
 47 44  1  0  0  0  0
 44 43  1  0  0  0  0
 43 42  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6 33  1  0  0  0  0
 45 46  1  0  0  0  0
 33 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 29  1  0  0  0  0
 31 32  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
  5 36  2  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 36 37  1  0  0  0  0
 27 28  1  0  0  0  0
 37 40  2  0  0  0  0
 34 35  1  0  0  0  0
 20 22  1  0  0  0  0
  2  1  1  0  0  0  0
 40  3  1  0  0  0  0
 38 39  1  0  0  0  0
 33 34  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 44 45  1  0  0  0  0
 42 41  1  0  0  0  0
 21 68  1  0  0  0  0
 20 67  1  6  0  0  0
 15 62  1  1  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 17 63  1  1  0  0  0
 24 71  1  1  0  0  0
 25 72  1  0  0  0  0
 22 69  1  6  0  0  0
 23 70  1  0  0  0  0
  9 58  1  0  0  0  0
  6 57  1  1  0  0  0
 33 82  1  6  0  0  0
 30 78  1  1  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
  4 56  1  0  0  0  0
 42 90  1  1  0  0  0
 47 95  1  6  0  0  0
 48 96  1  0  0  0  0
 49 97  1  1  0  0  0
 50 98  1  0  0  0  0
 51 99  1  6  0  0  0
 52100  1  0  0  0  0
 45 92  1  0  0  0  0
 45 93  1  0  0  0  0
 44 91  1  1  0  0  0
 19 66  1  0  0  0  0
 46 94  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 36 86  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    1.0153   -2.1812   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.2448   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.5421   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7097    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.0615    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    0.0030    3.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8318   -0.4487    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.6589    3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -2.0896    3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -1.3601    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -1.7271    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755   -2.9870    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -0.1547    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.5860    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.1047   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3138   -0.1847   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.9190   -2.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3623   -0.9114   -3.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -1.4941   -2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.3115   -3.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7250   -1.1272   -3.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    1.1369   -2.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7040    1.9741   -3.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.2362   -1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9388    1.2056   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.3258    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.5192    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    2.6120    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.4872    4.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.2598    4.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5766   -3.1059    3.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -2.8990    3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.7528    4.6719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7221   -0.0785    5.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    1.2417    6.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.9769    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.1647    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.0674    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    2.6860    2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4277    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.6941   -1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.6175   -1.9265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6982    0.9186   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    1.7955   -3.8880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419    0.9062   -4.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -0.1197   -4.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    2.8172   -4.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    3.7359   -5.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    3.5882   -3.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5963    4.4533   -4.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    2.6416   -2.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8672    3.4379   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.9970   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.6151   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.6917   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.4200    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.0531    3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -3.0171    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013   -3.1344    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -3.8029    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -3.0067    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.8027   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -1.9528   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -1.4889   -4.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788    0.1062   -3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881   -1.1189   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.3593   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -0.7197   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.5128   -3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    1.8527   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    2.2118   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    1.3088   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    2.4980    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    3.5244    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    2.7274    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -3.5524    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.2407    5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -2.6490    5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -4.1706    3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -2.8809    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -3.2658    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.6435    4.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -0.0126    6.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.6344    6.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.5926    6.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.5607    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707    3.2830    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    1.9411    3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.3660    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    2.1483   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    2.2899   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.4011   -5.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    1.4706   -5.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -0.4024   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.3126   -5.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    4.4473   -5.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    4.2561   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    4.7734   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    2.1290   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    2.8222   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0
  3  4  2  0
  4  5  1  0
  6  5  1  0
 22 24  1  0
 37 38  1  0
 13 26  1  0
  3  2  1  0
 26  7  2  0
 40 41  1  0
 13 14  1  0
 24 15  1  0
 10 11  1  0
  8  9  2  0
  9 10  1  0
  8  7  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 15 14  1  0
  8 29  1  0
 42 51  1  0
 51 49  1  0
 49 47  1  0
 47 44  1  0
 44 43  1  0
 43 42  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
  7  6  1  0
 18 19  1  0
  6 33  1  0
 45 46  1  0
 33 30  1  0
 30 31  1  0
 30 29  1  0
 31 32  1  0
 24 25  1  0
 26 27  1  0
  5 36  2  0
 11 12  1  0
 22 23  1  0
 36 37  1  0
 27 28  1  0
 37 40  2  0
 34 35  1  0
 20 22  1  0
  2  1  1  0
 40  3  1  0
 38 39  1  0
 33 34  1  0
 20 21  1  0
 17 18  1  0
 44 45  1  0
 42 41  1  0
 21 68  1  0
 20 67  1  6
 15 62  1  1
 18 64  1  0
 18 65  1  0
 17 63  1  1
 24 71  1  1
 25 72  1  0
 22 69  1  6
 23 70  1  0
  9 58  1  0
  6 57  1  1
 33 82  1  6
 30 78  1  1
 29 76  1  0
 29 77  1  0
  4 56  1  0
 42 90  1  1
 47 95  1  6
 48 96  1  0
 49 97  1  1
 50 98  1  0
 51 99  1  6
 52100  1  0
 45 92  1  0
 45 93  1  0
 44 91  1  1
 19 66  1  0
 46 94  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 36 86  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END


  Mrv1652306192121573D          

100104  0  0  0  0            999 V2000
    1.0153   -2.1812   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.2448   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.5421   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7097    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.0615    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    0.0030    3.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8318   -0.4487    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.6589    3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -2.0896    3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -1.3601    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -1.7271    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755   -2.9870    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -0.1547    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.5860    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.1047   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3138   -0.1847   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.9190   -2.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3623   -0.9114   -3.3607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4019   -1.4941   -2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.3115   -3.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7250   -1.1272   -3.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    1.1369   -2.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7040    1.9741   -3.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.2362   -1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9388    1.2056   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.3258    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.5192    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    2.6120    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.4872    4.5879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8182   -2.2598    4.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5766   -3.1059    3.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9735   -2.8990    3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.7528    4.6719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7221   -0.0785    5.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2520    1.2417    6.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.9769    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.1647    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.0674    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    2.6860    2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4277    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.6941   -1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.6175   -1.9265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6982    0.9186   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    1.7955   -3.8880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419    0.9062   -4.9157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5181   -0.1197   -4.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    2.8172   -4.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    3.7359   -5.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    3.5882   -3.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5963    4.4533   -4.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    2.6416   -2.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8672    3.4379   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.9970   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.6151   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.6917   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.4200    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.0531    3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -3.0171    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013   -3.1344    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -3.8029    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -3.0067    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.8027   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -1.9528   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -1.4889   -4.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788    0.1062   -3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881   -1.1189   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.3593   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -0.7197   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.5128   -3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    1.8527   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    2.2118   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    1.3088   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    2.4980    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    3.5244    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    2.7274    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -3.5524    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.2407    5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -2.6490    5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -4.1706    3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -2.8809    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -3.2658    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.6435    4.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -0.0126    6.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.6344    6.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.5926    6.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.5607    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707    3.2830    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    1.9411    3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.3660    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    2.1483   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    2.2899   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.4011   -5.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    1.4706   -5.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -0.4024   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.3126   -5.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    4.4473   -5.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    4.2561   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    4.7734   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    2.1290   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    2.8222   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
 22 24  1  0  0  0  0
 37 38  1  0  0  0  0
 13 26  1  0  0  0  0
  3  2  1  0  0  0  0
 26  7  2  0  0  0  0
 40 41  1  0  0  0  0
 13 14  1  0  0  0  0
 24 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 15 14  1  0  0  0  0
  8 29  1  0  0  0  0
 42 51  1  0  0  0  0
 51 49  1  0  0  0  0
 49 47  1  0  0  0  0
 47 44  1  0  0  0  0
 44 43  1  0  0  0  0
 43 42  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6 33  1  0  0  0  0
 45 46  1  0  0  0  0
 33 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 29  1  0  0  0  0
 31 32  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
  5 36  2  0  0  0  0
 11 12  1  0  0  0  0
 22 23  1  0  0  0  0
 36 37  1  0  0  0  0
 27 28  1  0  0  0  0
 37 40  2  0  0  0  0
 34 35  1  0  0  0  0
 20 22  1  0  0  0  0
  2  1  1  0  0  0  0
 40  3  1  0  0  0  0
 38 39  1  0  0  0  0
 33 34  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 44 45  1  0  0  0  0
 42 41  1  0  0  0  0
 21 68  1  0  0  0  0
 20 67  1  6  0  0  0
 15 62  1  1  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 17 63  1  1  0  0  0
 24 71  1  1  0  0  0
 25 72  1  0  0  0  0
 22 69  1  6  0  0  0
 23 70  1  0  0  0  0
  9 58  1  0  0  0  0
  6 57  1  1  0  0  0
 33 82  1  6  0  0  0
 30 78  1  1  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
  4 56  1  0  0  0  0
 42 90  1  1  0  0  0
 47 95  1  6  0  0  0
 48 96  1  0  0  0  0
 49 97  1  1  0  0  0
 50 98  1  0  0  0  0
 51 99  1  6  0  0  0
 52100  1  0  0  0  0
 45 92  1  0  0  0  0
 45 93  1  0  0  0  0
 44 91  1  1  0  0  0
 19 66  1  0  0  0  0
 46 94  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 36 86  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027926

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C(C([H])=C2OC([H])([H])[H])[C@@]2([H])C3=C(OC([H])([H])[H])C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])=C(OC([H])([H])[H])C([H])=C3C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O18/c1-45-17-7-14(8-18(46-2)30(17)51-33-28(43)26(41)24(39)20(11-37)49-33)22-16(10-36)15(9-35)5-13-6-19(47-3)31(32(48-4)23(13)22)52-34-29(44)27(42)25(40)21(12-38)50-34/h6-8,15-16,20-22,24-29,33-44H,5,9-12H2,1-4H3/t15-,16-,20+,21-,22+,24+,25-,26-,27+,28+,29-,33-,34+/m0/s1

> <INCHI_KEY>
WDBFWRZVSDUFTE-OERIJGHQSA-N

> <FORMULA>
C34H48O18

> <MOLECULAR_WEIGHT>
744.74

> <EXACT_MASS>
744.284064706

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.82576833169313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(6R,7R,8S)-8-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-3.0710403823333334

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421084745652767

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898856984699972

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662076965

> <JCHEM_POLAR_SURFACE_AREA>
276.13999999999993

> <JCHEM_REFRACTIVITY>
175.08780000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(6R,7R,8S)-8-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    1.0153   -2.1812   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.2448   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.5421   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7097    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.0615    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    0.0030    3.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8318   -0.4487    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.6589    3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -2.0896    3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -1.3601    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -1.7271    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755   -2.9870    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -0.1547    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.5860    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.1047   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3138   -0.1847   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.9190   -2.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3623   -0.9114   -3.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -1.4941   -2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.3115   -3.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7250   -1.1272   -3.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    1.1369   -2.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7040    1.9741   -3.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.2362   -1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9388    1.2056   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.3258    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.5192    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    2.6120    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.4872    4.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.2598    4.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5766   -3.1059    3.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -2.8990    3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.7528    4.6719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7221   -0.0785    5.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    1.2417    6.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.9769    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.1647    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.0674    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    2.6860    2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4277    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.6941   -1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.6175   -1.9265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6982    0.9186   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    1.7955   -3.8880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419    0.9062   -4.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -0.1197   -4.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    2.8172   -4.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    3.7359   -5.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    3.5882   -3.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5963    4.4533   -4.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    2.6416   -2.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8672    3.4379   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.9970   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.6151   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.6917   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.4200    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.0531    3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -3.0171    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013   -3.1344    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -3.8029    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -3.0067    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.8027   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -1.9528   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -1.4889   -4.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788    0.1062   -3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881   -1.1189   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.3593   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -0.7197   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.5128   -3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    1.8527   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    2.2118   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    1.3088   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    2.4980    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    3.5244    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    2.7274    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -3.5524    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.2407    5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -2.6490    5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -4.1706    3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -2.8809    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -3.2658    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.6435    4.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -0.0126    6.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.6344    6.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.5926    6.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.5607    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707    3.2830    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    1.9411    3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.3660    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    2.1483   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    2.2899   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.4011   -5.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    1.4706   -5.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -0.4024   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.3126   -5.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    4.4473   -5.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    4.2561   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    4.7734   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    2.1290   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    2.8222   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0
  3  4  2  0
  4  5  1  0
  6  5  1  0
 22 24  1  0
 37 38  1  0
 13 26  1  0
  3  2  1  0
 26  7  2  0
 40 41  1  0
 13 14  1  0
 24 15  1  0
 10 11  1  0
  8  9  2  0
  9 10  1  0
  8  7  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 15 14  1  0
  8 29  1  0
 42 51  1  0
 51 49  1  0
 49 47  1  0
 47 44  1  0
 44 43  1  0
 43 42  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
  7  6  1  0
 18 19  1  0
  6 33  1  0
 45 46  1  0
 33 30  1  0
 30 31  1  0
 30 29  1  0
 31 32  1  0
 24 25  1  0
 26 27  1  0
  5 36  2  0
 11 12  1  0
 22 23  1  0
 36 37  1  0
 27 28  1  0
 37 40  2  0
 34 35  1  0
 20 22  1  0
  2  1  1  0
 40  3  1  0
 38 39  1  0
 33 34  1  0
 20 21  1  0
 17 18  1  0
 44 45  1  0
 42 41  1  0
 21 68  1  0
 20 67  1  6
 15 62  1  1
 18 64  1  0
 18 65  1  0
 17 63  1  1
 24 71  1  1
 25 72  1  0
 22 69  1  6
 23 70  1  0
  9 58  1  0
  6 57  1  1
 33 82  1  6
 30 78  1  1
 29 76  1  0
 29 77  1  0
  4 56  1  0
 42 90  1  1
 47 95  1  6
 48 96  1  0
 49 97  1  1
 50 98  1  0
 51 99  1  6
 52100  1  0
 45 92  1  0
 45 93  1  0
 44 91  1  1
 19 66  1  0
 46 94  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 36 86  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.015  -2.181  -1.285  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.082  -1.245  -1.187  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.201  -0.542  -0.017  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.379  -0.710   1.097  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.554   0.062   2.262  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.577   0.003   3.450  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.832  -0.449   3.063  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.377  -1.659   3.528  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.635  -2.090   3.051  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.339  -1.360   2.089  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.536  -1.727   1.536  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.075  -2.987   1.909  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.795  -0.155   1.636  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.430   0.586   0.669  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.096   0.105  -0.649  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.314  -0.185  -1.349  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.052  -0.919  -2.567  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.362  -0.911  -3.361  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.402  -1.494  -2.570  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.881  -0.312  -3.370  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.725  -1.127  -3.139  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.602   1.137  -2.927  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.704   1.974  -3.312  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.350   1.236  -1.405  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.939   1.206  -1.139  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.593   0.326   2.165  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.086   1.519   1.703  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.713   2.612   2.380  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.693  -2.487   4.588  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.818  -2.260   4.701  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.577  -3.106   3.670  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.974  -2.899   3.813  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.175  -0.753   4.672  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.722  -0.079   5.984  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.252   1.242   6.058  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.623   0.977   2.313  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.458   1.165   1.210  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.491   2.067   1.147  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.875   2.686   2.370  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.212   0.428   0.040  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.978   0.694  -1.075  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.275   1.617  -1.927  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.698   0.919  -3.034  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.945   1.796  -3.888  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.242   0.906  -4.916  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.518  -0.120  -4.217  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.881   2.817  -4.536  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.159   3.736  -5.356  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.624   3.588  -3.439  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.596   4.453  -4.049  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.303   2.642  -2.445  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.867   3.438  -1.389  0.00  0.00           O+0
HETATM   53  H   UNK     0       1.144  -2.997  -0.566  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.041  -2.615  -2.289  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.045  -1.692  -1.157  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.560  -1.420   1.059  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.451   1.053   3.751  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.041  -3.017   3.446  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.001  -3.134   1.345  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.393  -3.803   1.649  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.328  -3.007   2.974  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.476  -0.803  -0.595  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.832  -1.953  -2.270  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.273  -1.489  -4.285  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.679   0.106  -3.607  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.288  -1.119  -1.674  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.093  -0.359  -4.444  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.981  -0.720  -3.643  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.722   1.513  -3.461  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.415   1.853  -2.655  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.705   2.212  -1.050  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.831   1.309  -0.171  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.654   2.498   3.469  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.175   3.524   2.106  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.755   2.727   2.066  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.889  -3.552   4.411  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.166  -2.241   5.548  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.138  -2.649   5.679  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.381  -4.171   3.839  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.280  -2.881   2.646  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.404  -3.266   3.021  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.268  -0.644   4.653  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.368  -0.013   6.057  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.097  -0.634   6.850  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.019   1.593   6.936  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.750   1.561   3.221  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.771   3.283   2.174  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.131   1.941   3.131  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.094   3.366   2.726  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.486   2.148  -1.371  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.169   2.290  -3.288  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.965   0.401  -5.564  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.538   1.471  -5.534  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.146  -0.402  -3.512  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.613   2.313  -5.179  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.798   4.447  -5.567  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.930   4.256  -2.913  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.148   4.773  -3.306  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.144   2.129  -2.929  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.021   2.822  -0.639  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   40                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7   33   57                                             
CONECT    7   26    8    6                                                  
CONECT    8    9    7   29                                                  
CONECT    9    8   10   58                                                  
CONECT   10   13   11    9                                                  
CONECT   11   10   12                                                       
CONECT   12   11   59   60   61                                             
CONECT   13   10   26   14                                                  
CONECT   14   13   15                                                       
CONECT   15   24   16   14   62                                             
CONECT   16   15   17                                                       
CONECT   17   16   20   18   63                                             
CONECT   18   19   17   64   65                                             
CONECT   19   18   66                                                       
CONECT   20   17   22   21   67                                             
CONECT   21   20   68                                                       
CONECT   22   24   23   20   69                                             
CONECT   23   22   70                                                       
CONECT   24   22   15   25   71                                             
CONECT   25   24   72                                                       
CONECT   26   13    7   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   73   74   75                                             
CONECT   29    8   30   76   77                                             
CONECT   30   33   31   29   78                                             
CONECT   31   30   32   79   80                                             
CONECT   32   31   81                                                       
CONECT   33    6   30   34   82                                             
CONECT   34   35   33   83   84                                             
CONECT   35   34   85                                                       
CONECT   36    5   37   86                                                  
CONECT   37   38   36   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   87   88   89                                             
CONECT   40   41   37    3                                                  
CONECT   41   40   42                                                       
CONECT   42   51   43   41   90                                             
CONECT   43   44   42                                                       
CONECT   44   47   43   45   91                                             
CONECT   45   46   44   92   93                                             
CONECT   46   45   94                                                       
CONECT   47   49   44   48   95                                             
CONECT   48   47   96                                                       
CONECT   49   51   47   50   97                                             
CONECT   50   49   98                                                       
CONECT   51   42   49   52   99                                             
CONECT   52   51  100                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    6                                                            
CONECT   58    9                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   42                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   51                                                            
CONECT  100   52                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  208    0
END

RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    1.0153   -2.1812   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.2448   -1.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.5421   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.7097    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.0615    2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767    0.0030    3.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8318   -0.4487    3.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.6589    3.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -2.0896    3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -1.3601    2.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -1.7271    1.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0755   -2.9870    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -0.1547    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    0.5860    0.6687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    0.1047   -0.6485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3138   -0.1847   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -0.9190   -2.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3623   -0.9114   -3.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4019   -1.4941   -2.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.3115   -3.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7250   -1.1272   -3.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6015    1.1369   -2.9269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7040    1.9741   -3.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.2362   -1.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9388    1.2056   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.3258    2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856    1.5192    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    2.6120    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933   -2.4872    4.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.2598    4.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5766   -3.1059    3.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -2.8990    3.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.7528    4.6719 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7221   -0.0785    5.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    1.2417    6.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    0.9769    2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.1647    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906    2.0674    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750    2.6860    2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    0.4277    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    0.6941   -1.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745    1.6175   -1.9265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6982    0.9186   -3.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    1.7955   -3.8880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2419    0.9062   -4.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5181   -0.1197   -4.2166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    2.8172   -4.5356 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    3.7359   -5.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    3.5882   -3.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5963    4.4533   -4.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    2.6416   -2.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8672    3.4379   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.9970   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.6151   -2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.6917   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.4200    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    1.0531    3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -3.0171    3.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0013   -3.1344    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -3.8029    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280   -3.0067    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.8027   -0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -1.9528   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2726   -1.4889   -4.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6788    0.1062   -3.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881   -1.1189   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0933   -0.3593   -4.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9807   -0.7197   -3.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.5128   -3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152    1.8527   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    2.2118   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    1.3088   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    2.4980    3.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    3.5244    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    2.7274    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -3.5524    4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.2407    5.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -2.6490    5.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -4.1706    3.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -2.8809    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -3.2658    3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.6435    4.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -0.0126    6.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.6344    6.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.5926    6.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.5607    3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707    3.2830    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    1.9411    3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.3660    2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    2.1483   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    2.2899   -3.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.4011   -5.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    1.4706   -5.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -0.4024   -3.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    2.3126   -5.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    4.4473   -5.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    4.2561   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    4.7734   -3.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    2.1290   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    2.8222   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  2  0
  3  4  2  0
  4  5  1  0
  6  5  1  0
 22 24  1  0
 37 38  1  0
 13 26  1  0
  3  2  1  0
 26  7  2  0
 40 41  1  0
 13 14  1  0
 24 15  1  0
 10 11  1  0
  8  9  2  0
  9 10  1  0
  8  7  1  0
 15 16  1  0
 16 17  1  0
 17 20  1  0
 15 14  1  0
  8 29  1  0
 42 51  1  0
 51 49  1  0
 49 47  1  0
 47 44  1  0
 44 43  1  0
 43 42  1  0
 47 48  1  0
 49 50  1  0
 51 52  1  0
  7  6  1  0
 18 19  1  0
  6 33  1  0
 45 46  1  0
 33 30  1  0
 30 31  1  0
 30 29  1  0
 31 32  1  0
 24 25  1  0
 26 27  1  0
  5 36  2  0
 11 12  1  0
 22 23  1  0
 36 37  1  0
 27 28  1  0
 37 40  2  0
 34 35  1  0
 20 22  1  0
  2  1  1  0
 40  3  1  0
 38 39  1  0
 33 34  1  0
 20 21  1  0
 17 18  1  0
 44 45  1  0
 42 41  1  0
 21 68  1  0
 20 67  1  6
 15 62  1  1
 18 64  1  0
 18 65  1  0
 17 63  1  1
 24 71  1  1
 25 72  1  0
 22 69  1  6
 23 70  1  0
  9 58  1  0
  6 57  1  1
 33 82  1  6
 30 78  1  1
 29 76  1  0
 29 77  1  0
  4 56  1  0
 42 90  1  1
 47 95  1  6
 48 96  1  0
 49 97  1  1
 50 98  1  0
 51 99  1  6
 52100  1  0
 45 92  1  0
 45 93  1  0
 44 91  1  1
 19 66  1  0
 46 94  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 36 86  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₈

Average Mass

744.7400 Da

Monoisotopic Mass

744.28406 Da

IUPAC Name

(2R,3S,4R,5R,6S)-2-{[(6R,7R,8S)-8-(3,5-dimethoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(OC([H])([H])[H])C([H])=C(C([H])=C2OC([H])([H])[H])[C@@]2([H])C3=C(OC([H])([H])[H])C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])=C(OC([H])([H])[H])C([H])=C3C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]2([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C34H48O18/c1-45-17-7-14(8-18(46-2)30(17)51-33-28(43)26(41)24(39)20(11-37)49-33)22-16(10-36)15(9-35)5-13-6-19(47-3)31(32(48-4)23(13)22)52-34-29(44)27(42)25(40)21(12-38)50-34/h6-8,15-16,20-22,24-29,33-44H,5,9-12H2,1-4H3/t15-,16-,20+,21-,22+,24+,25-,26-,27+,28+,29-,33-,34+/m0/s1

InChI Key

WDBFWRZVSDUFTE-OERIJGHQSA-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
Indigofera hetrantha	JEOL database	Aziz-ur-Rehman, et al, Chem. Pharm. Bull. 53, 263 (2005)

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	-0.94	ALOGPS
logP	-3.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	175.09 m³·mol⁻¹	ChemAxon
Polarizability	73.83 Å³	ChemAxon
Number of Rings	5	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

Aziz-ur-Rehman, et al. (2005). Aziz-ur-Rehman, et al, Chem. Pharm. Bull. 53, 263 (2005). Chem. Pharm. Bull..

Showing NP-Card for (+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside (NP0027926)

MOL for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)

3D MOL for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)

3D SDF for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)

3D-SDF for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)

PDB for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)

3D PDB for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)

SMILES for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)

INCHI for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)

Structure for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)

3D Structure for NP0027926 ((+)-lyoniresinol 4,4'-bis-O-beta-D-glucopyranoside)