NP-MRD: Showing NP-Card for leptolepisol C 4-O-beta-D-glucopyranoside (NP0033670)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 17:37:27 UTC

Updated at

2021-06-30 00:03:35 UTC

NP-MRD ID

NP0033670

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leptolepisol C 4-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

leptolepisol C 4-O-beta-D-glucopyranoside is found in Iodes cirrhosa. leptolepisol C 4-O-beta-D-glucopyranoside was first documented in 2008 (Gan, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119373D          

 87 91  0  0  0  0            999 V2000
    3.5237    0.3387    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.7182    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.2935   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -1.6612   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -2.6122   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0978   -0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9090   -4.9877   -1.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6026   -5.2025   -2.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -4.6134   -1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3257   -5.9887   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -3.8209   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -4.0303    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -3.2412    1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -3.5659    3.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.8435    3.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.2378    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.0195   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -2.7994   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -0.8042   -0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7114   -0.8833   -1.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7291   -1.8794   -1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.7029    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2465    0.7327    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.5369    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.8621    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.3922    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    4.6907    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    5.5973    0.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4350    6.1956    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    7.1370    0.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5059    7.6284    1.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4476    6.5592    1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    8.3022    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0440    9.2467   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    7.7593   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8490    8.8428   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    6.6704    0.5504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6907    6.1271   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    2.6133    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    3.2511    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    2.4564   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    1.2844    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.3288    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.1570   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.7918   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.1218   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.4554   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.1973    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.2541    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -0.2518    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -2.0175    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -4.2047    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085   -4.5432   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -5.9702   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -5.8451   -3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -4.5786   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.2175   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.8096    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.7889    4.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.9660    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2646    5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -2.5828   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.0332   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    0.0741   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.0939   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -2.7464   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.2765    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.1324    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.4815    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    5.0803    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    6.6181   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    7.9651    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    8.4410    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    6.8998    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    8.8415    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    9.8261   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    7.3755   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    8.4110   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    7.1103    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    5.2790    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    1.6353    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    2.0846   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527    3.0966   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.6499   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -2.8569   -3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.4432   -3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    1.9108   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 11  9  1  0  0  0  0
 31 32  1  0  0  0  0
  9  6  1  0  0  0  0
 28 37  1  0  0  0  0
  6  5  1  0  0  0  0
 16 13  1  0  0  0  0
  5  4  1  0  0  0  0
 37 35  1  0  0  0  0
  4  3  2  0  0  0  0
 13 12  2  0  0  0  0
  3 46  1  0  0  0  0
 35 33  1  0  0  0  0
 46 45  2  0  0  0  0
 12 11  1  0  0  0  0
 45 44  1  0  0  0  0
 44  5  2  0  0  0  0
 33 30  1  0  0  0  0
  6  7  1  0  0  0  0
 11 18  2  0  0  0  0
  7  8  1  0  0  0  0
 18 17  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  2  0  0  0  0
  2  1  1  0  0  0  0
 30 29  1  0  0  0  0
 46 47  1  0  0  0  0
 29 28  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 33 34  1  0  0  0  0
 13 14  1  0  0  0  0
 35 36  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 22 43  1  0  0  0  0
 25 26  2  0  0  0  0
 43 16  1  0  0  0  0
 26 39  1  0  0  0  0
 37 38  1  0  0  0  0
 39 42  2  0  0  0  0
 42 23  1  0  0  0  0
 22 23  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
 28 27  1  0  0  0  0
 28 70  1  6  0  0  0
 33 75  1  1  0  0  0
 34 76  1  0  0  0  0
 35 77  1  6  0  0  0
 36 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 30 71  1  6  0  0  0
 32 74  1  0  0  0  0
 12 58  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  6  0  0  0
 22 67  1  6  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
  9 56  1  6  0  0  0
  6 52  1  1  0  0  0
  4 51  1  0  0  0  0
 45 86  1  0  0  0  0
 44 85  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 47 87  1  0  0  0  0
 21 66  1  0  0  0  0
 10 57  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 42 84  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
    3.5237    0.3387    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.7182    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.2935   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -1.6612   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -2.6122   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0978   -0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9090   -4.9877   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -5.2025   -2.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -4.6134   -1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3257   -5.9887   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -3.8209   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -4.0303    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -3.2412    1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -3.5659    3.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.8435    3.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.2378    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.0195   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -2.7994   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -0.8042   -0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7114   -0.8833   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.8794   -1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.7029    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2465    0.7327    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.5369    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.8621    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.3922    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    4.6907    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    5.5973    0.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4350    6.1956    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    7.1370    0.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5059    7.6284    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    6.5592    1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    8.3022    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0440    9.2467   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    7.7593   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8490    8.8428   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    6.6704    0.5504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6907    6.1271   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    2.6133    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    3.2511    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    2.4564   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    1.2844    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.3288    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.1570   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.7918   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.1218   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.4554   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.1973    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.2541    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -0.2518    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -2.0175    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -4.2047    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085   -4.5432   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -5.9702   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -5.8451   -3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -4.5786   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.2175   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.8096    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.7889    4.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.9660    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2646    5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -2.5828   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.0332   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    0.0741   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.0939   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -2.7464   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.2765    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.1324    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.4815    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    5.0803    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    6.6181   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    7.9651    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    8.4410    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    6.8998    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    8.8415    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    9.8261   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    7.3755   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    8.4110   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    7.1103    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    5.2790    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    1.6353    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    2.0846   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527    3.0966   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.6499   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -2.8569   -3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.4432   -3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    1.9108   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 11  9  1  0
 31 32  1  0
  9  6  1  0
 28 37  1  0
  6  5  1  0
 16 13  1  0
  5  4  1  0
 37 35  1  0
  4  3  2  0
 13 12  2  0
  3 46  1  0
 35 33  1  0
 46 45  2  0
 12 11  1  0
 45 44  1  0
 44  5  2  0
 33 30  1  0
  6  7  1  0
 11 18  2  0
  7  8  1  0
 18 17  1  0
  3  2  1  0
 16 17  2  0
  2  1  1  0
 30 29  1  0
 46 47  1  0
 29 28  1  0
 20 21  1  0
  9 10  1  0
 33 34  1  0
 13 14  1  0
 35 36  1  0
 14 15  1  0
 17 19  1  0
 23 24  2  0
 19 22  1  0
 24 25  1  0
 22 43  1  0
 25 26  2  0
 43 16  1  0
 26 39  1  0
 37 38  1  0
 39 42  2  0
 42 23  1  0
 22 23  1  0
 39 40  1  0
 40 41  1  0
 26 27  1  0
 30 31  1  0
 28 27  1  0
 28 70  1  6
 33 75  1  1
 34 76  1  0
 35 77  1  6
 36 78  1  0
 37 79  1  1
 38 80  1  0
 31 72  1  0
 31 73  1  0
 30 71  1  6
 32 74  1  0
 12 58  1  0
 18 62  1  0
 19 63  1  6
 22 67  1  6
 20 64  1  0
 20 65  1  0
  9 56  1  6
  6 52  1  1
  4 51  1  0
 45 86  1  0
 44 85  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47 87  1  0
 21 66  1  0
 10 57  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 24 68  1  0
 25 69  1  0
 42 84  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
M  END


  Mrv1652306202119373D          

 87 91  0  0  0  0            999 V2000
    3.5237    0.3387    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.7182    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.2935   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -1.6612   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -2.6122   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0978   -0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9090   -4.9877   -1.5740 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6026   -5.2025   -2.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -4.6134   -1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3257   -5.9887   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -3.8209   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -4.0303    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -3.2412    1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -3.5659    3.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.8435    3.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.2378    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.0195   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -2.7994   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -0.8042   -0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7114   -0.8833   -1.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7291   -1.8794   -1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.7029    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2465    0.7327    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.5369    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.8621    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.3922    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    4.6907    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    5.5973    0.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4350    6.1956    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    7.1370    0.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5059    7.6284    1.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4476    6.5592    1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    8.3022    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0440    9.2467   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    7.7593   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8490    8.8428   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    6.6704    0.5504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6907    6.1271   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    2.6133    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    3.2511    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    2.4564   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    1.2844    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.3288    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.1570   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.7918   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.1218   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.4554   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.1973    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.2541    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -0.2518    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -2.0175    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -4.2047    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085   -4.5432   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -5.9702   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -5.8451   -3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -4.5786   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.2175   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.8096    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.7889    4.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.9660    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2646    5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -2.5828   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.0332   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    0.0741   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.0939   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -2.7464   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.2765    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.1324    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.4815    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    5.0803    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    6.6181   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    7.9651    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    8.4410    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    6.8998    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    8.8415    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    9.8261   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    7.3755   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    8.4110   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    7.1103    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    5.2790    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    1.6353    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    2.0846   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527    3.0966   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.6499   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -2.8569   -3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.4432   -3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    1.9108   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
 11  9  1  0  0  0  0
 31 32  1  0  0  0  0
  9  6  1  0  0  0  0
 28 37  1  0  0  0  0
  6  5  1  0  0  0  0
 16 13  1  0  0  0  0
  5  4  1  0  0  0  0
 37 35  1  0  0  0  0
  4  3  2  0  0  0  0
 13 12  2  0  0  0  0
  3 46  1  0  0  0  0
 35 33  1  0  0  0  0
 46 45  2  0  0  0  0
 12 11  1  0  0  0  0
 45 44  1  0  0  0  0
 44  5  2  0  0  0  0
 33 30  1  0  0  0  0
  6  7  1  0  0  0  0
 11 18  2  0  0  0  0
  7  8  1  0  0  0  0
 18 17  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  2  0  0  0  0
  2  1  1  0  0  0  0
 30 29  1  0  0  0  0
 46 47  1  0  0  0  0
 29 28  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
 33 34  1  0  0  0  0
 13 14  1  0  0  0  0
 35 36  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 22 43  1  0  0  0  0
 25 26  2  0  0  0  0
 43 16  1  0  0  0  0
 26 39  1  0  0  0  0
 37 38  1  0  0  0  0
 39 42  2  0  0  0  0
 42 23  1  0  0  0  0
 22 23  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
 28 27  1  0  0  0  0
 28 70  1  6  0  0  0
 33 75  1  1  0  0  0
 34 76  1  0  0  0  0
 35 77  1  6  0  0  0
 36 78  1  0  0  0  0
 37 79  1  1  0  0  0
 38 80  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 30 71  1  6  0  0  0
 32 74  1  0  0  0  0
 12 58  1  0  0  0  0
 18 62  1  0  0  0  0
 19 63  1  6  0  0  0
 22 67  1  6  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
  9 56  1  6  0  0  0
  6 52  1  1  0  0  0
  4 51  1  0  0  0  0
 45 86  1  0  0  0  0
 44 85  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
  8 55  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
 47 87  1  0  0  0  0
 21 66  1  0  0  0  0
 10 57  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 42 84  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C1=C([H])C2=C(O[C@@]([H])(C3=C([H])C([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])=C3[H])[C@]2([H])C([H])([H])O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O14/c1-42-23-9-15(4-6-21(23)37)19(12-34)27(38)17-8-18-20(13-35)31(47-32(18)25(11-17)44-3)16-5-7-22(24(10-16)43-2)45-33-30(41)29(40)28(39)26(14-36)46-33/h4-11,19-20,26-31,33-41H,12-14H2,1-3H3/t19-,20+,26+,27-,28+,29-,30+,31-,33+/m0/s1

> <INCHI_KEY>
INHOOZJIXKSZFG-WCGUMOAPSA-N

> <FORMULA>
C33H40O14

> <MOLECULAR_WEIGHT>
660.669

> <EXACT_MASS>
660.241805968

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51322153175573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(2R,3S)-5-[(1R,2R)-1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-0.46325579133333394

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.195659242502495

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.996145416726826

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6681674669749977

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997

> <JCHEM_REFRACTIVITY>
164.06609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(2R,3S)-5-[(1R,2R)-1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
    3.5237    0.3387    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.7182    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.2935   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -1.6612   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -2.6122   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0978   -0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9090   -4.9877   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -5.2025   -2.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -4.6134   -1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3257   -5.9887   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -3.8209   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -4.0303    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -3.2412    1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -3.5659    3.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.8435    3.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.2378    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.0195   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -2.7994   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -0.8042   -0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7114   -0.8833   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.8794   -1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.7029    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2465    0.7327    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.5369    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.8621    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.3922    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    4.6907    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    5.5973    0.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4350    6.1956    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    7.1370    0.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5059    7.6284    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    6.5592    1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    8.3022    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0440    9.2467   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    7.7593   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8490    8.8428   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    6.6704    0.5504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6907    6.1271   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    2.6133    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    3.2511    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    2.4564   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    1.2844    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.3288    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.1570   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.7918   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.1218   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.4554   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.1973    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.2541    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -0.2518    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -2.0175    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -4.2047    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085   -4.5432   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -5.9702   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -5.8451   -3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -4.5786   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.2175   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.8096    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.7889    4.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.9660    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2646    5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -2.5828   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.0332   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    0.0741   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.0939   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -2.7464   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.2765    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.1324    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.4815    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    5.0803    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    6.6181   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    7.9651    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    8.4410    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    6.8998    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    8.8415    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    9.8261   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    7.3755   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    8.4110   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    7.1103    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    5.2790    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    1.6353    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    2.0846   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527    3.0966   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.6499   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -2.8569   -3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.4432   -3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    1.9108   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 11  9  1  0
 31 32  1  0
  9  6  1  0
 28 37  1  0
  6  5  1  0
 16 13  1  0
  5  4  1  0
 37 35  1  0
  4  3  2  0
 13 12  2  0
  3 46  1  0
 35 33  1  0
 46 45  2  0
 12 11  1  0
 45 44  1  0
 44  5  2  0
 33 30  1  0
  6  7  1  0
 11 18  2  0
  7  8  1  0
 18 17  1  0
  3  2  1  0
 16 17  2  0
  2  1  1  0
 30 29  1  0
 46 47  1  0
 29 28  1  0
 20 21  1  0
  9 10  1  0
 33 34  1  0
 13 14  1  0
 35 36  1  0
 14 15  1  0
 17 19  1  0
 23 24  2  0
 19 22  1  0
 24 25  1  0
 22 43  1  0
 25 26  2  0
 43 16  1  0
 26 39  1  0
 37 38  1  0
 39 42  2  0
 42 23  1  0
 22 23  1  0
 39 40  1  0
 40 41  1  0
 26 27  1  0
 30 31  1  0
 28 27  1  0
 28 70  1  6
 33 75  1  1
 34 76  1  0
 35 77  1  6
 36 78  1  0
 37 79  1  1
 38 80  1  0
 31 72  1  0
 31 73  1  0
 30 71  1  6
 32 74  1  0
 12 58  1  0
 18 62  1  0
 19 63  1  6
 22 67  1  6
 20 64  1  0
 20 65  1  0
  9 56  1  6
  6 52  1  1
  4 51  1  0
 45 86  1  0
 44 85  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47 87  1  0
 21 66  1  0
 10 57  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 24 68  1  0
 25 69  1  0
 42 84  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.524   0.339   1.801  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.901   0.718   0.481  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.985  -0.294  -0.440  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.955  -1.661  -0.165  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.009  -2.612  -1.207  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.866  -4.098  -0.865  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.909  -4.988  -1.574  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.603  -5.202  -2.950  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.419  -4.613  -1.092  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.326  -5.989  -0.697  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.381  -3.821  -0.309  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.204  -4.030   1.078  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.335  -3.241   1.843  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.304  -3.566   3.168  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.596  -2.844   3.998  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.357  -2.238   1.185  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.200  -2.019  -0.183  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.658  -2.799  -0.943  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.968  -0.804  -0.584  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.711  -0.883  -1.915  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.729  -1.879  -1.911  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.893  -0.703   0.643  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.247   0.733   0.983  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.375   1.537   1.734  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.702   2.862   2.011  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.894   3.392   1.522  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.215   4.691   1.821  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.553   5.597   0.923  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.435   6.196   1.583  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.741   7.137   0.744  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.506   7.628   1.490  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.448   6.559   1.619  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.678   8.302   0.399  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.044   9.247  -0.467  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.932   7.759  -0.290  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.849   8.843  -0.517  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.594   6.670   0.550  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.691   6.127  -0.205  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.788   2.613   0.776  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.925   3.251   0.348  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.893   2.456  -0.327  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.452   1.284   0.505  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.210  -1.329   1.764  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.113  -2.157  -2.531  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.172  -0.792  -2.811  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.106   0.122  -1.769  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.146   1.455  -2.073  0.00  0.00           O+0
HETATM   48  H   UNK     0       2.568  -0.197   1.804  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.393   1.254   2.386  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.312  -0.252   2.279  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.861  -2.018   0.857  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.102  -4.205   0.205  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.909  -4.543  -1.510  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.948  -5.970  -1.090  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.254  -5.845  -3.283  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.164  -4.579  -2.159  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.380  -6.218  -0.705  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.778  -4.810   1.579  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.311  -1.789   4.065  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.632  -2.966   3.665  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.526  -3.265   5.006  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.820  -2.583  -1.996  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.258   0.033  -0.620  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.198   0.074  -2.127  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.030  -1.094  -2.745  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.288  -2.746  -1.847  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.821  -1.276   0.513  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.438   1.132   2.112  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.030   3.482   2.601  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.215   5.080   0.012  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.410   6.618  -0.165  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.246   7.965   2.499  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.002   8.441   0.951  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.184   6.900   2.155  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.969   8.841   1.309  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.767   9.826  -0.785  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.681   7.375  -1.287  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.687   8.411  -0.784  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.031   7.110   1.455  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.926   5.279   0.231  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.244   1.635   0.307  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.501   2.085  -1.279  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.753   3.097  -0.549  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.110   0.650  -0.083  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.137  -2.857  -3.363  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.258  -0.443  -3.836  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.099   1.911  -1.210  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1                                                       
CONECT    3    4   46    2                                                  
CONECT    4    5    3   51                                                  
CONECT    5    6    4   44                                                  
CONECT    6    9    5    7   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7   55                                                       
CONECT    9   11    6   10   56                                             
CONECT   10    9   57                                                       
CONECT   11    9   12   18                                                  
CONECT   12   13   11   58                                                  
CONECT   13   16   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   59   60   61                                             
CONECT   16   13   17   43                                                  
CONECT   17   18   16   19                                                  
CONECT   18   11   17   62                                                  
CONECT   19   20   17   22   63                                             
CONECT   20   19   21   64   65                                             
CONECT   21   20   66                                                       
CONECT   22   19   43   23   67                                             
CONECT   23   24   42   22                                                  
CONECT   24   23   25   68                                                  
CONECT   25   24   26   69                                                  
CONECT   26   25   39   27                                                  
CONECT   27   26   28                                                       
CONECT   28   37   29   27   70                                             
CONECT   29   30   28                                                       
CONECT   30   33   29   31   71                                             
CONECT   31   32   30   72   73                                             
CONECT   32   31   74                                                       
CONECT   33   35   30   34   75                                             
CONECT   34   33   76                                                       
CONECT   35   37   33   36   77                                             
CONECT   36   35   78                                                       
CONECT   37   28   35   38   79                                             
CONECT   38   37   80                                                       
CONECT   39   26   42   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   81   82   83                                             
CONECT   42   39   23   84                                                  
CONECT   43   22   16                                                       
CONECT   44   45    5   85                                                  
CONECT   45   46   44   86                                                  
CONECT   46    3   45   47                                                  
CONECT   47   46   87                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    4                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   12                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   47                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
    3.5237    0.3387    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.7182    0.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.2935   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -1.6612   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091   -2.6122   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0978   -0.8646 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9090   -4.9877   -1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6026   -5.2025   -2.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -4.6134   -1.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3257   -5.9887   -0.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -3.8209   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044   -4.0303    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350   -3.2412    1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -3.5659    3.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -2.8435    3.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.2378    1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -2.0195   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -2.7994   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -0.8042   -0.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7114   -0.8833   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291   -1.8794   -1.9109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.7029    0.6431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2465    0.7327    0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.5369    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.8621    2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    3.3922    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    4.6907    1.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    5.5973    0.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4350    6.1956    1.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413    7.1370    0.7443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5059    7.6284    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    6.5592    1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780    8.3022    0.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0440    9.2467   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    7.7593   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8490    8.8428   -0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938    6.6704    0.5504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6907    6.1271   -0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    2.6133    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9246    3.2511    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8934    2.4564   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    1.2844    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.3288    1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -2.1570   -2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -0.7918   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    0.1218   -1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    1.4554   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.1973    1.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    1.2541    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -0.2518    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -2.0175    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017   -4.2047    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9085   -4.5432   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -5.9702   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -5.8451   -3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -4.5786   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.2175   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.8096    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110   -1.7889    4.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -2.9660    3.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -3.2646    5.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197   -2.5828   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578    0.0332   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    0.0741   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -1.0939   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -2.7464   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212   -1.2765    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.1324    2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    3.4815    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149    5.0803    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    6.6181   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    7.9651    2.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    8.4410    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    6.8998    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    8.8415    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    9.8261   -0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    7.3755   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    8.4110   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    7.1103    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    5.2790    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    1.6353    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5012    2.0846   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7527    3.0966   -0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.6499   -0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -2.8569   -3.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.4432   -3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986    1.9108   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 11  9  1  0
 31 32  1  0
  9  6  1  0
 28 37  1  0
  6  5  1  0
 16 13  1  0
  5  4  1  0
 37 35  1  0
  4  3  2  0
 13 12  2  0
  3 46  1  0
 35 33  1  0
 46 45  2  0
 12 11  1  0
 45 44  1  0
 44  5  2  0
 33 30  1  0
  6  7  1  0
 11 18  2  0
  7  8  1  0
 18 17  1  0
  3  2  1  0
 16 17  2  0
  2  1  1  0
 30 29  1  0
 46 47  1  0
 29 28  1  0
 20 21  1  0
  9 10  1  0
 33 34  1  0
 13 14  1  0
 35 36  1  0
 14 15  1  0
 17 19  1  0
 23 24  2  0
 19 22  1  0
 24 25  1  0
 22 43  1  0
 25 26  2  0
 43 16  1  0
 26 39  1  0
 37 38  1  0
 39 42  2  0
 42 23  1  0
 22 23  1  0
 39 40  1  0
 40 41  1  0
 26 27  1  0
 30 31  1  0
 28 27  1  0
 28 70  1  6
 33 75  1  1
 34 76  1  0
 35 77  1  6
 36 78  1  0
 37 79  1  1
 38 80  1  0
 31 72  1  0
 31 73  1  0
 30 71  1  6
 32 74  1  0
 12 58  1  0
 18 62  1  0
 19 63  1  6
 22 67  1  6
 20 64  1  0
 20 65  1  0
  9 56  1  6
  6 52  1  1
  4 51  1  0
 45 86  1  0
 44 85  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47 87  1  0
 21 66  1  0
 10 57  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 24 68  1  0
 25 69  1  0
 42 84  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₄

Average Mass

660.6690 Da

Monoisotopic Mass

660.24181 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{4-[(2R,3S)-5-[(1R,2R)-1,3-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C1=C([H])C2=C(O[C@@]([H])(C3=C([H])C([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])=C3[H])[C@]2([H])C([H])([H])O[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C33H40O14/c1-42-23-9-15(4-6-21(23)37)19(12-34)27(38)17-8-18-20(13-35)31(47-32(18)25(11-17)44-3)16-5-7-22(24(10-16)43-2)45-33-30(41)29(40)28(39)26(14-36)46-33/h4-11,19-20,26-31,33-41H,12-14H2,1-3H3/t19-,20+,26+,27-,28+,29-,30+,31-,33+/m0/s1

InChI Key

INHOOZJIXKSZFG-WCGUMOAPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Iodes cirrhosa	JEOL database	Gan, M., et al, J. Nat. Prod. 71, 647 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.01	ALOGPS
logP	-0.46	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	164.07 m³·mol⁻¹	ChemAxon
Polarizability	67.51 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

Gan, M., et al. (2008). Gan, M., et al, J. Nat. Prod. 71, 647 (2008) . J. Nat. Prod..

Showing NP-Card for leptolepisol C 4-O-beta-D-glucopyranoside (NP0033670)

MOL for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)

3D MOL for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)

3D SDF for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)

3D-SDF for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)

PDB for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)

3D PDB for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)

SMILES for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)

INCHI for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)

Structure for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)

3D Structure for NP0033670 (leptolepisol C 4-O-beta-D-glucopyranoside)