NP-MRD: Showing NP-Card for nervilifordin D (NP0034469)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 18:11:25 UTC

Updated at

2021-06-30 00:04:52 UTC

NP-MRD ID

NP0034469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nervilifordin D

Provided By

JEOL Database JEOL Logo

Description

Nervilifordin D belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. nervilifordin D is found in Meehania urticifolia and Nervilia fordii. nervilifordin D was first documented in 2009 (Tian, L. -W., et al.). Based on a literature review very few articles have been published on Nervilifordin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120113D          

 97102  0  0  0  0            999 V2000
   -7.7351    5.1522    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    6.0700    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    5.5482    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    6.4949    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    6.0945    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    7.0834    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    4.7397    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    4.2757    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    5.0949   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    2.8063    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.2960   -0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    2.6126    0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9866    2.2299   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    2.5301    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3537    2.2247   -0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3440    0.8433   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.6917    1.6404 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5308    2.0714    2.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.9449    2.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6339    0.2054    3.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.9479    4.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5319   -1.7647    5.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1256   -3.0228    5.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -0.5121    4.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4875   -1.6440    5.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.3349    3.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6835    0.8313    4.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.4925    3.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4002    2.2049    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    1.9872    2.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0652    1.1105    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    1.8264    1.7753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2585    2.2695    2.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    2.0110    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    0.5420    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.2600    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.6530    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -2.2691    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -3.6351    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -4.3334   -1.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7263   -4.3074   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -5.3026   -3.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7309   -6.2516   -3.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9337   -5.5025   -3.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -6.0576   -3.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1431   -5.1366   -3.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -6.5966   -1.6932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3137   -7.9631   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -5.7787   -0.5893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7650   -5.8538    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.4768   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.0810   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.4525    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    3.7967    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438    4.1948    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471    4.4573    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430    4.6146    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5957    5.7272    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    7.5515    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    6.6642    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.6896    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    3.6027    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.8037   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    2.4599   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.6878   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.6197    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.3223    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -1.5876    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.9497    4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -1.2151    6.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -2.8621    5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0802    5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -1.2816    5.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -0.2854    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0667    1.4828    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    2.2050    4.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    2.8855    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    2.9996    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    0.9389    3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.7646    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.8058    3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.1943    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.2594    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -3.8762   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -4.7381   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -6.7667   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -6.9992   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -4.7041   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -6.8621   -3.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -5.6651   -3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -6.6067   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -8.2553   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -6.2332   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -5.1911    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.9082   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.5155   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    3.4277    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0  0  0  0
 30 17  1  0  0  0  0
 17 14  1  0  0  0  0
  7  5  2  0  0  0  0
 54 55  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3 55  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 19 28  1  0  0  0  0
  5  6  1  0  0  0  0
 28 26  1  0  0  0  0
 34 35  1  0  0  0  0
 26 24  1  0  0  0  0
 35 36  2  0  0  0  0
 24 21  1  0  0  0  0
 36 37  1  0  0  0  0
 21 20  1  0  0  0  0
 37 38  2  0  0  0  0
 20 19  1  0  0  0  0
 38 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 35  1  0  0  0  0
 10 11  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 28 29  1  0  0  0  0
 38 39  1  0  0  0  0
 32 33  1  0  0  0  0
 10 34  2  0  0  0  0
 34 53  1  0  0  0  0
 53 54  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 40 49  1  0  0  0  0
 49 47  1  0  0  0  0
 47 45  1  0  0  0  0
 45 42  1  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
  7 54  1  0  0  0  0
 42 43  1  0  0  0  0
 12 32  1  0  0  0  0
 43 44  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 19 18  1  0  0  0  0
 40 39  1  0  0  0  0
 12 61  1  1  0  0  0
 17 66  1  6  0  0  0
 30 78  1  1  0  0  0
 31 79  1  0  0  0  0
 32 80  1  6  0  0  0
 33 81  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 14 62  1  1  0  0  0
 16 65  1  0  0  0  0
 19 67  1  6  0  0  0
 24 72  1  1  0  0  0
 25 73  1  0  0  0  0
 26 74  1  6  0  0  0
 27 75  1  0  0  0  0
 28 76  1  1  0  0  0
 29 77  1  0  0  0  0
 21 68  1  6  0  0  0
  4 59  1  0  0  0  0
 55 97  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  6 60  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 51 95  1  0  0  0  0
 52 96  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 40 84  1  6  0  0  0
 45 89  1  6  0  0  0
 46 90  1  0  0  0  0
 47 91  1  1  0  0  0
 48 92  1  0  0  0  0
 49 93  1  1  0  0  0
 50 94  1  0  0  0  0
 42 85  1  6  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 88  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -7.7351    5.1522    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    6.0700    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    5.5482    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    6.4949    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    6.0945    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    7.0834    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    4.7397    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    4.2757    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    5.0949   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    2.8063    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.2960   -0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    2.6126    0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9866    2.2299   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    2.5301    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3537    2.2247   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    0.8433   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.6917    1.6404 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5308    2.0714    2.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.9449    2.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6339    0.2054    3.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.9479    4.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5319   -1.7647    5.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -3.0228    5.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -0.5121    4.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4875   -1.6440    5.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.3349    3.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6835    0.8313    4.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.4925    3.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4002    2.2049    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    1.9872    2.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0652    1.1105    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    1.8264    1.7753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2585    2.2695    2.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    2.0110    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    0.5420    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.2600    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.6530    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -2.2691    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -3.6351    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -4.3334   -1.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7263   -4.3074   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -5.3026   -3.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7309   -6.2516   -3.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -5.5025   -3.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -6.0576   -3.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1431   -5.1366   -3.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -6.5966   -1.6932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3137   -7.9631   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -5.7787   -0.5893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7650   -5.8538    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.4768   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.0810   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.4525    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    3.7967    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438    4.1948    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471    4.4573    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430    4.6146    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5957    5.7272    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    7.5515    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    6.6642    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.6896    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    3.6027    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.8037   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    2.4599   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.6878   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.6197    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.3223    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -1.5876    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.9497    4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -1.2151    6.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -2.8621    5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0802    5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -1.2816    5.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -0.2854    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0667    1.4828    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    2.2050    4.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    2.8855    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    2.9996    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    0.9389    3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.7646    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.8058    3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.1943    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.2594    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -3.8762   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -4.7381   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -6.7667   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -6.9992   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -4.7041   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -6.8621   -3.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -5.6651   -3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -6.6067   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -8.2553   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -6.2332   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -5.1911    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.9082   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.5155   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    3.4277    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 30 17  1  0
 17 14  1  0
  7  5  2  0
 54 55  2  0
  3  4  2  0
  4  5  1  0
  3 55  1  0
 14 13  1  0
 13 12  1  0
  8  9  2  0
 17 18  1  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 19 28  1  0
  5  6  1  0
 28 26  1  0
 34 35  1  0
 26 24  1  0
 35 36  2  0
 24 21  1  0
 36 37  1  0
 21 20  1  0
 37 38  2  0
 20 19  1  0
 38 51  1  0
 51 52  2  0
 52 35  1  0
 10 11  1  0
 24 25  1  0
 21 22  1  0
 26 27  1  0
 22 23  1  0
 28 29  1  0
 38 39  1  0
 32 33  1  0
 10 34  2  0
 34 53  1  0
 53 54  1  0
 15 16  1  0
  7  8  1  0
  8 10  1  0
 40 49  1  0
 49 47  1  0
 47 45  1  0
 45 42  1  0
 42 41  1  0
 41 40  1  0
 45 46  1  0
 47 48  1  0
 49 50  1  0
  7 54  1  0
 42 43  1  0
 12 32  1  0
 43 44  1  0
 12 11  1  0
 14 15  1  0
 19 18  1  0
 40 39  1  0
 12 61  1  1
 17 66  1  6
 30 78  1  1
 31 79  1  0
 32 80  1  6
 33 81  1  0
 15 63  1  0
 15 64  1  0
 14 62  1  1
 16 65  1  0
 19 67  1  6
 24 72  1  1
 25 73  1  0
 26 74  1  6
 27 75  1  0
 28 76  1  1
 29 77  1  0
 21 68  1  6
  4 59  1  0
 55 97  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  6 60  1  0
 36 82  1  0
 37 83  1  0
 51 95  1  0
 52 96  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 40 84  1  6
 45 89  1  6
 46 90  1  0
 47 91  1  1
 48 92  1  0
 49 93  1  1
 50 94  1  0
 42 85  1  6
 43 86  1  0
 43 87  1  0
 44 88  1  0
M  END


  Mrv1652306202120113D          

 97102  0  0  0  0            999 V2000
   -7.7351    5.1522    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    6.0700    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    5.5482    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    6.4949    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    6.0945    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    7.0834    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    4.7397    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    4.2757    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    5.0949   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    2.8063    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.2960   -0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    2.6126    0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9866    2.2299   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    2.5301    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3537    2.2247   -0.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3440    0.8433   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.6917    1.6404 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5308    2.0714    2.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.9449    2.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6339    0.2054    3.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.9479    4.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5319   -1.7647    5.1463 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1256   -3.0228    5.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -0.5121    4.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4875   -1.6440    5.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.3349    3.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6835    0.8313    4.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.4925    3.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4002    2.2049    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    1.9872    2.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0652    1.1105    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    1.8264    1.7753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2585    2.2695    2.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    2.0110    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    0.5420    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.2600    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.6530    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -2.2691    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -3.6351    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -4.3334   -1.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7263   -4.3074   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -5.3026   -3.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7309   -6.2516   -3.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9337   -5.5025   -3.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -6.0576   -3.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1431   -5.1366   -3.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -6.5966   -1.6932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3137   -7.9631   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -5.7787   -0.5893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7650   -5.8538    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.4768   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.0810   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.4525    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    3.7967    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438    4.1948    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471    4.4573    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430    4.6146    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5957    5.7272    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    7.5515    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    6.6642    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.6896    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    3.6027    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.8037   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    2.4599   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.6878   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.6197    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.3223    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -1.5876    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.9497    4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -1.2151    6.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -2.8621    5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0802    5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -1.2816    5.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -0.2854    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0667    1.4828    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    2.2050    4.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    2.8855    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    2.9996    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    0.9389    3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.7646    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.8058    3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.1943    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.2594    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -3.8762   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -4.7381   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -6.7667   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -6.9992   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -4.7041   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -6.8621   -3.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -5.6651   -3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -6.6067   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -8.2553   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -6.2332   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -5.1911    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.9082   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.5155   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    3.4277    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0  0  0  0
 30 17  1  0  0  0  0
 17 14  1  0  0  0  0
  7  5  2  0  0  0  0
 54 55  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  3 55  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  2  1  1  0  0  0  0
 19 28  1  0  0  0  0
  5  6  1  0  0  0  0
 28 26  1  0  0  0  0
 34 35  1  0  0  0  0
 26 24  1  0  0  0  0
 35 36  2  0  0  0  0
 24 21  1  0  0  0  0
 36 37  1  0  0  0  0
 21 20  1  0  0  0  0
 37 38  2  0  0  0  0
 20 19  1  0  0  0  0
 38 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 35  1  0  0  0  0
 10 11  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 28 29  1  0  0  0  0
 38 39  1  0  0  0  0
 32 33  1  0  0  0  0
 10 34  2  0  0  0  0
 34 53  1  0  0  0  0
 53 54  1  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 40 49  1  0  0  0  0
 49 47  1  0  0  0  0
 47 45  1  0  0  0  0
 45 42  1  0  0  0  0
 42 41  1  0  0  0  0
 41 40  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
  7 54  1  0  0  0  0
 42 43  1  0  0  0  0
 12 32  1  0  0  0  0
 43 44  1  0  0  0  0
 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
 19 18  1  0  0  0  0
 40 39  1  0  0  0  0
 12 61  1  1  0  0  0
 17 66  1  6  0  0  0
 30 78  1  1  0  0  0
 31 79  1  0  0  0  0
 32 80  1  6  0  0  0
 33 81  1  0  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 14 62  1  1  0  0  0
 16 65  1  0  0  0  0
 19 67  1  6  0  0  0
 24 72  1  1  0  0  0
 25 73  1  0  0  0  0
 26 74  1  6  0  0  0
 27 75  1  0  0  0  0
 28 76  1  1  0  0  0
 29 77  1  0  0  0  0
 21 68  1  6  0  0  0
  4 59  1  0  0  0  0
 55 97  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  6 60  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 51 95  1  0  0  0  0
 52 96  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  0  0  0  0
 40 84  1  6  0  0  0
 45 89  1  6  0  0  0
 46 90  1  0  0  0  0
 47 91  1  1  0  0  0
 48 92  1  0  0  0  0
 49 93  1  1  0  0  0
 50 94  1  0  0  0  0
 42 85  1  6  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(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@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O21/c1-48-13-6-14(38)19-15(7-13)50-29(11-2-4-12(5-3-11)49-32-26(45)23(42)20(39)16(8-35)51-32)31(22(19)41)55-34-28(47)25(44)30(18(10-37)53-34)54-33-27(46)24(43)21(40)17(9-36)52-33/h2-7,16-18,20-21,23-28,30,32-40,42-47H,8-10H2,1H3/t16-,17-,18-,20-,21-,23+,24+,25-,26-,27-,28-,30-,32-,33+,34+/m1/s1

> <INCHI_KEY>
VUMOBQILPLUGLX-HOQLDGDMSA-N

> <FORMULA>
C34H42O21

> <MOLECULAR_WEIGHT>
786.689

> <EXACT_MASS>
786.221858372

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
76.43652252962434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-3.734279657333332

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.769659459001048

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.150463253312725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
333.67

> <JCHEM_REFRACTIVITY>
176.33460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -7.7351    5.1522    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    6.0700    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    5.5482    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    6.4949    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    6.0945    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    7.0834    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    4.7397    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    4.2757    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    5.0949   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    2.8063    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.2960   -0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    2.6126    0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9866    2.2299   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    2.5301    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3537    2.2247   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    0.8433   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.6917    1.6404 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5308    2.0714    2.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.9449    2.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6339    0.2054    3.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.9479    4.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5319   -1.7647    5.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -3.0228    5.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -0.5121    4.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4875   -1.6440    5.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.3349    3.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6835    0.8313    4.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.4925    3.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4002    2.2049    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    1.9872    2.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0652    1.1105    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    1.8264    1.7753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2585    2.2695    2.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    2.0110    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    0.5420    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.2600    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.6530    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -2.2691    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -3.6351    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -4.3334   -1.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7263   -4.3074   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -5.3026   -3.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7309   -6.2516   -3.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -5.5025   -3.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -6.0576   -3.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1431   -5.1366   -3.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -6.5966   -1.6932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3137   -7.9631   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -5.7787   -0.5893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7650   -5.8538    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.4768   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.0810   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.4525    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    3.7967    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438    4.1948    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471    4.4573    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430    4.6146    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5957    5.7272    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    7.5515    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    6.6642    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.6896    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    3.6027    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.8037   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    2.4599   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.6878   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.6197    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.3223    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -1.5876    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.9497    4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -1.2151    6.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -2.8621    5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0802    5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -1.2816    5.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -0.2854    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0667    1.4828    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    2.2050    4.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    2.8855    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    2.9996    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    0.9389    3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.7646    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.8058    3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.1943    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.2594    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -3.8762   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -4.7381   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -6.7667   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -6.9992   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -4.7041   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -6.8621   -3.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -5.6651   -3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -6.6067   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -8.2553   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -6.2332   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -5.1911    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.9082   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.5155   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    3.4277    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 30 17  1  0
 17 14  1  0
  7  5  2  0
 54 55  2  0
  3  4  2  0
  4  5  1  0
  3 55  1  0
 14 13  1  0
 13 12  1  0
  8  9  2  0
 17 18  1  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 19 28  1  0
  5  6  1  0
 28 26  1  0
 34 35  1  0
 26 24  1  0
 35 36  2  0
 24 21  1  0
 36 37  1  0
 21 20  1  0
 37 38  2  0
 20 19  1  0
 38 51  1  0
 51 52  2  0
 52 35  1  0
 10 11  1  0
 24 25  1  0
 21 22  1  0
 26 27  1  0
 22 23  1  0
 28 29  1  0
 38 39  1  0
 32 33  1  0
 10 34  2  0
 34 53  1  0
 53 54  1  0
 15 16  1  0
  7  8  1  0
  8 10  1  0
 40 49  1  0
 49 47  1  0
 47 45  1  0
 45 42  1  0
 42 41  1  0
 41 40  1  0
 45 46  1  0
 47 48  1  0
 49 50  1  0
  7 54  1  0
 42 43  1  0
 12 32  1  0
 43 44  1  0
 12 11  1  0
 14 15  1  0
 19 18  1  0
 40 39  1  0
 12 61  1  1
 17 66  1  6
 30 78  1  1
 31 79  1  0
 32 80  1  6
 33 81  1  0
 15 63  1  0
 15 64  1  0
 14 62  1  1
 16 65  1  0
 19 67  1  6
 24 72  1  1
 25 73  1  0
 26 74  1  6
 27 75  1  0
 28 76  1  1
 29 77  1  0
 21 68  1  6
  4 59  1  0
 55 97  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  6 60  1  0
 36 82  1  0
 37 83  1  0
 51 95  1  0
 52 96  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 40 84  1  6
 45 89  1  6
 46 90  1  0
 47 91  1  1
 48 92  1  0
 49 93  1  1
 50 94  1  0
 42 85  1  6
 43 86  1  0
 43 87  1  0
 44 88  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      -7.735   5.152   2.424  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.686   6.070   2.141  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.511   5.548   1.675  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.519   6.495   1.403  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.274   6.095   0.921  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.361   7.083   0.673  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.007   4.740   0.711  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.708   4.276   0.206  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.840   5.095  -0.087  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.519   2.806   0.066  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.310   2.296  -0.375  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.826   2.613   0.445  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.987   2.230  -0.315  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.214   2.530   0.357  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.354   2.225  -0.622  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.344   0.843  -0.981  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.332   1.692   1.640  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.531   2.071   2.341  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.326   0.945   2.732  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.634   0.205   3.740  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.380  -0.948   4.162  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.532  -1.765   5.146  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.126  -3.023   5.444  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.709  -0.512   4.804  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.487  -1.644   5.205  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.505   0.335   3.810  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.684   0.831   4.462  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.654   1.492   3.292  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.400   2.205   2.296  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.119   1.987   2.533  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.065   1.111   3.673  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.797   1.826   1.775  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.259   2.269   2.649  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.574   2.011   0.332  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.500   0.542   0.217  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.808  -0.260   1.322  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.743  -1.653   1.226  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.373  -2.269   0.029  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.347  -3.635   0.074  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.803  -4.333  -1.060  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.726  -4.307  -2.150  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.524  -5.303  -3.176  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.731  -6.252  -3.143  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.934  -5.503  -3.328  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.187  -6.058  -3.099  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.143  -5.137  -3.462  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.892  -6.597  -1.693  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.314  -7.963  -1.597  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.572  -5.779  -0.589  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.765  -5.854   0.597  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.080  -1.477  -1.080  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.144  -0.081  -0.987  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.805   2.453   0.788  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.992   3.797   0.979  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.244   4.195   1.460  0.00  0.00           C+0
HETATM   56  H   UNK     0      -7.447   4.457   3.219  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.043   4.615   1.521  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.596   5.727   2.779  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.718   7.551   1.565  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.548   6.664   0.311  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.884   3.690   0.630  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.253   3.603   0.589  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.236   2.804  -1.544  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.330   2.460  -0.189  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.471   0.688  -1.393  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.335   0.620   1.400  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.515   0.322   1.847  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.585  -1.588   3.292  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.538  -1.950   4.724  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.379  -1.215   6.082  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.082  -2.862   5.596  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.516   0.080   5.708  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.376  -1.282   5.408  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.864  -0.285   2.979  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.067   1.483   3.839  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.462   2.205   4.104  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.794   2.886   1.945  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.196   3.000   2.949  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.992   0.939   3.943  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.607   0.765   1.574  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.089   1.806   3.495  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.092   0.194   2.268  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.986  -2.259   2.095  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.844  -3.876  -1.338  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.562  -4.738  -4.116  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.822  -6.767  -2.184  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.671  -6.999  -3.940  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.839  -4.704  -2.772  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.174  -6.862  -3.844  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.654  -5.665  -3.654  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.193  -6.607  -1.531  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.073  -8.255  -0.695  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.533  -6.233  -0.318  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.135  -5.191   1.214  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.814  -1.908  -2.041  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.915   0.516  -1.868  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.986   3.428   1.656  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3    4   55    2                                                  
CONECT    4    3    5   59                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   60                                                       
CONECT    7    5    8   54                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8                                                            
CONECT   10   11   34    8                                                  
CONECT   11   10   12                                                       
CONECT   12   13   32   11   61                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   62                                             
CONECT   15   16   14   63   64                                             
CONECT   16   15   65                                                       
CONECT   17   30   14   18   66                                             
CONECT   18   17   19                                                       
CONECT   19   28   20   18   67                                             
CONECT   20   21   19                                                       
CONECT   21   24   20   22   68                                             
CONECT   22   21   23   69   70                                             
CONECT   23   22   71                                                       
CONECT   24   26   21   25   72                                             
CONECT   25   24   73                                                       
CONECT   26   28   24   27   74                                             
CONECT   27   26   75                                                       
CONECT   28   19   26   29   76                                             
CONECT   29   28   77                                                       
CONECT   30   32   17   31   78                                             
CONECT   31   30   79                                                       
CONECT   32   30   33   12   80                                             
CONECT   33   32   81                                                       
CONECT   34   35   10   53                                                  
CONECT   35   34   36   52                                                  
CONECT   36   35   37   82                                                  
CONECT   37   36   38   83                                                  
CONECT   38   37   51   39                                                  
CONECT   39   38   40                                                       
CONECT   40   49   41   39   84                                             
CONECT   41   42   40                                                       
CONECT   42   45   41   43   85                                             
CONECT   43   42   44   86   87                                             
CONECT   44   43   88                                                       
CONECT   45   47   42   46   89                                             
CONECT   46   45   90                                                       
CONECT   47   49   45   48   91                                             
CONECT   48   47   92                                                       
CONECT   49   40   47   50   93                                             
CONECT   50   49   94                                                       
CONECT   51   38   52   95                                                  
CONECT   52   51   35   96                                                  
CONECT   53   34   54                                                       
CONECT   54   55   53    7                                                  
CONECT   55   54    3   97                                                  
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    4                                                            
CONECT   60    6                                                            
CONECT   61   12                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   40                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   46                                                            
CONECT   91   47                                                            
CONECT   92   48                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
CONECT   96   52                                                            
CONECT   97   55                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  204    0
END

RDKit          3D

97102  0  0  0  0  0  0  0  0999 V2000
   -7.7351    5.1522    2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    6.0700    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    5.5482    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    6.4949    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    6.0945    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606    7.0834    0.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    4.7397    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    4.2757    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    5.0949   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    2.8063    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    2.2960   -0.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    2.6126    0.4450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9866    2.2299   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    2.5301    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3537    2.2247   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    0.8433   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.6917    1.6404 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5308    2.0714    2.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    0.9449    2.7324 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6339    0.2054    3.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805   -0.9479    4.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5319   -1.7647    5.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -3.0228    5.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7088   -0.5121    4.8041 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4875   -1.6440    5.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    0.3349    3.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6835    0.8313    4.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.4925    3.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4002    2.2049    2.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186    1.9872    2.5330 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0652    1.1105    3.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    1.8264    1.7753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2585    2.2695    2.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    2.0110    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    0.5420    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.2600    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -1.6530    1.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -2.2691    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -3.6351    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -4.3334   -1.0602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7263   -4.3074   -2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -5.3026   -3.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7309   -6.2516   -3.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -5.5025   -3.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874   -6.0576   -3.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1431   -5.1366   -3.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -6.5966   -1.6932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3137   -7.9631   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -5.7787   -0.5893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7650   -5.8538    0.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -1.4768   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.0810   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.4525    0.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    3.7967    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438    4.1948    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471    4.4573    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0430    4.6146    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5957    5.7272    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    7.5515    1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5481    6.6642    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    3.6896    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    3.6027    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.8037   -1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    2.4599   -0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.6878   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.6197    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.3223    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5853   -1.5876    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.9497    4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789   -1.2151    6.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -2.8621    5.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0802    5.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -1.2816    5.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -0.2854    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0667    1.4828    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    2.2050    4.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7936    2.8855    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    2.9996    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    0.9389    3.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.7646    1.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886    1.8058    3.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    0.1943    2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -2.2594    2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8441   -3.8762   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617   -4.7381   -4.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -6.7667   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -6.9992   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -4.7041   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742   -6.8621   -3.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -5.6651   -3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -6.6067   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -8.2553   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -6.2332   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350   -5.1911    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.9082   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    0.5155   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9859    3.4277    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 30  1  0
 30 17  1  0
 17 14  1  0
  7  5  2  0
 54 55  2  0
  3  4  2  0
  4  5  1  0
  3 55  1  0
 14 13  1  0
 13 12  1  0
  8  9  2  0
 17 18  1  0
  3  2  1  0
 30 31  1  0
  2  1  1  0
 19 28  1  0
  5  6  1  0
 28 26  1  0
 34 35  1  0
 26 24  1  0
 35 36  2  0
 24 21  1  0
 36 37  1  0
 21 20  1  0
 37 38  2  0
 20 19  1  0
 38 51  1  0
 51 52  2  0
 52 35  1  0
 10 11  1  0
 24 25  1  0
 21 22  1  0
 26 27  1  0
 22 23  1  0
 28 29  1  0
 38 39  1  0
 32 33  1  0
 10 34  2  0
 34 53  1  0
 53 54  1  0
 15 16  1  0
  7  8  1  0
  8 10  1  0
 40 49  1  0
 49 47  1  0
 47 45  1  0
 45 42  1  0
 42 41  1  0
 41 40  1  0
 45 46  1  0
 47 48  1  0
 49 50  1  0
  7 54  1  0
 42 43  1  0
 12 32  1  0
 43 44  1  0
 12 11  1  0
 14 15  1  0
 19 18  1  0
 40 39  1  0
 12 61  1  1
 17 66  1  6
 30 78  1  1
 31 79  1  0
 32 80  1  6
 33 81  1  0
 15 63  1  0
 15 64  1  0
 14 62  1  1
 16 65  1  0
 19 67  1  6
 24 72  1  1
 25 73  1  0
 26 74  1  6
 27 75  1  0
 28 76  1  1
 29 77  1  0
 21 68  1  6
  4 59  1  0
 55 97  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  6 60  1  0
 36 82  1  0
 37 83  1  0
 51 95  1  0
 52 96  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 40 84  1  6
 45 89  1  6
 46 90  1  0
 47 91  1  1
 48 92  1  0
 49 93  1  1
 50 94  1  0
 42 85  1  6
 43 86  1  0
 43 87  1  0
 44 88  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂O₂₁

Average Mass

786.6890 Da

Monoisotopic Mass

786.22186 Da

IUPAC Name

3-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-7-methoxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(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@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C([H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C34H42O21/c1-48-13-6-14(38)19-15(7-13)50-29(11-2-4-12(5-3-11)49-32-26(45)23(42)20(39)16(8-35)51-32)31(22(19)41)55-34-28(47)25(44)30(18(10-37)53-34)54-33-27(46)24(43)21(40)17(9-36)52-33/h2-7,16-18,20-21,23-28,30,32-40,42-47H,8-10H2,1H3/t16-,17-,18-,20-,21-,23+,24+,25-,26-,27-,28-,30-,32-,33+,34+/m1/s1

InChI Key

VUMOBQILPLUGLX-HOQLDGDMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Meehania urticifolia	Plant	KNApSAcK
Nervilia fordii	JEOL database	Tian, L. -W., et al, J. Nat. Prod. 72, 1057 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
7-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.89	ALOGPS
logP	-3.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	333.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	176.33 m³·mol⁻¹	ChemAxon
Polarizability	76.44 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44179499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tian, L. -W., et al. (2009). Tian, L. -W., et al, J. Nat. Prod. 72, 1057 (2009). J. Nat. Prod..

Showing NP-Card for nervilifordin D (NP0034469)

MOL for NP0034469 (nervilifordin D)

3D MOL for NP0034469 (nervilifordin D)

3D SDF for NP0034469 (nervilifordin D)

3D-SDF for NP0034469 (nervilifordin D)

PDB for NP0034469 (nervilifordin D)

3D PDB for NP0034469 (nervilifordin D)

SMILES for NP0034469 (nervilifordin D)

INCHI for NP0034469 (nervilifordin D)

Structure for NP0034469 (nervilifordin D)

3D Structure for NP0034469 (nervilifordin D)