NP-MRD: Showing NP-Card for secoisolariciresinol diglucoside (NP0030487)

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Record Information

Version

2.0

Created at

2021-06-19 21:49:41 UTC

Updated at

2021-06-29 23:58:29 UTC

NP-MRD ID

NP0030487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

secoisolariciresinol diglucoside

Provided By

JEOL Database JEOL Logo

Description

(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. secoisolariciresinol diglucoside is found in Linum usitatissimum. secoisolariciresinol diglucoside was first documented in 1999 (Chimichi, S., et al.). Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123493D          

 94 97  0  0  0  0            999 V2000
   -2.6293    1.4822    3.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    0.4821    4.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.2367    4.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -0.0394    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.8577    2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.6487    1.6298 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2495   -1.7249    0.5535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2310   -1.7077    0.1236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6177   -0.4064   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -0.3056   -0.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4387   -1.1332   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.0833   -1.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2258   -2.0811   -2.9216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6349   -2.2283   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.3448   -2.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6952    0.4326   -2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    1.3112   -1.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1602    2.6534   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.1711   -0.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0378    2.0296    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -1.6482   -0.6425 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1339   -0.3982   -1.5338 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4331    0.7654   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.9749   -1.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258    2.3195   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    3.1100   -1.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0453    2.3482   -0.8137 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5122    1.1192   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    4.4622   -1.3274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8677    5.4987   -2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    4.4231   -0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8807    5.4562   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    3.0732   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4335    3.0968   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -2.8971   -1.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5243   -4.2002   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -5.1792   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -6.3772   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -6.5941    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -7.7784    1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -5.6403    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -5.9964    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -5.0452    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.4433   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -1.8737    3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.0717    4.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.2555    5.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -1.4733    6.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    1.0410    2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    1.9491    4.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764    2.2645    3.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    0.7406    2.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -0.6453    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141    0.3552    1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -2.6972    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -2.4302   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -2.0100    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.6204    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -1.3925   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   -3.0662   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -1.7706   -3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -1.3281   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    0.6448   -3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872    1.3941   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441    1.1383   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199    3.2266   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    1.5313   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    2.1246    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678   -1.6060   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -0.3407   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.4511   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    1.8217   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    3.2852   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    2.9377   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.1144    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.6574   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    4.7895   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    5.1550   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    4.6332   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    6.2842   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    2.8863    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329    3.9634    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -2.9597   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -2.7875   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -5.0161   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0400   -7.1365    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -7.7258    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2355   -5.4706    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0992   -4.1167    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -4.8543   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -3.6802   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   -2.5167    3.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935   -2.8569    5.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.7988    6.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  7 55  1  1  0  0  0
 10 19  1  0  0  0  0
  7 21  1  0  0  0  0
 19 17  1  0  0  0  0
 45  5  2  0  0  0  0
 17 15  1  0  0  0  0
  5  4  1  0  0  0  0
 15 12  1  0  0  0  0
  4  3  2  0  0  0  0
 12 11  1  0  0  0  0
  3 47  1  0  0  0  0
 11 10  1  0  0  0  0
 47 46  2  0  0  0  0
 46 45  1  0  0  0  0
 24 33  1  0  0  0  0
 33 31  1  0  0  0  0
 31 29  1  0  0  0  0
 29 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 27 28  1  0  0  0  0
 47 48  1  0  0  0  0
 15 16  1  0  0  0  0
 37 36  2  0  0  0  0
  3  2  1  0  0  0  0
 36 44  1  0  0  0  0
 17 18  1  0  0  0  0
 44 41  2  0  0  0  0
  2  1  1  0  0  0  0
 41 39  1  0  0  0  0
 19 20  1  0  0  0  0
 39 38  2  0  0  0  0
 38 37  1  0  0  0  0
  5  6  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
  6  7  1  0  0  0  0
 42 43  1  0  0  0  0
 36 35  1  0  0  0  0
 35 21  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
 21 69  1  1  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 26 27  1  0  0  0  0
 24 23  1  0  0  0  0
 10 58  1  1  0  0  0
 15 63  1  6  0  0  0
 16 64  1  0  0  0  0
 17 65  1  1  0  0  0
 18 66  1  0  0  0  0
 19 67  1  6  0  0  0
 20 68  1  0  0  0  0
 13 60  1  0  0  0  0
 13 61  1  0  0  0  0
 12 59  1  1  0  0  0
 14 62  1  0  0  0  0
 45 92  1  0  0  0  0
  4 52  1  0  0  0  0
 46 93  1  0  0  0  0
 48 94  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
 24 72  1  6  0  0  0
 29 77  1  1  0  0  0
 30 78  1  0  0  0  0
 31 79  1  6  0  0  0
 32 80  1  0  0  0  0
 33 81  1  1  0  0  0
 34 82  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 26 73  1  6  0  0  0
 28 76  1  0  0  0  0
 37 85  1  0  0  0  0
 44 91  1  0  0  0  0
 38 86  1  0  0  0  0
 40 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
   -2.6293    1.4822    3.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    0.4821    4.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.2367    4.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -0.0394    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.8577    2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.6487    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -1.7249    0.5535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2310   -1.7077    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.4064   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -0.3056   -0.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4387   -1.1332   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.0833   -1.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2258   -2.0811   -2.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -2.2283   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.3448   -2.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6952    0.4326   -2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    1.3112   -1.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1602    2.6534   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.1711   -0.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0378    2.0296    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -1.6482   -0.6425 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1339   -0.3982   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.7654   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.9749   -1.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258    2.3195   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    3.1100   -1.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0453    2.3482   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    1.1192   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    4.4622   -1.3274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8677    5.4987   -2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    4.4231   -0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8807    5.4562   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    3.0732   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4335    3.0968   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -2.8971   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -4.2002   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -5.1792   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -6.3772   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -6.5941    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -7.7784    1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -5.6403    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -5.9964    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -5.0452    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.4433   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -1.8737    3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.0717    4.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.2555    5.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123493D          

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 28 76  1  0  0  0  0
 37 85  1  0  0  0  0
 44 91  1  0  0  0  0
 38 86  1  0  0  0  0
 40 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1

> <INCHI_KEY>
SBVBJPHMDABKJV-PGCJWIIOSA-N

> <FORMULA>
C32H46O16

> <MOLECULAR_WEIGHT>
686.704

> <EXACT_MASS>
686.278585401

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
69.36793512288489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-1.2088102086666646

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.550882187888375

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.958288819175213

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987793275

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
164.1136

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
   -2.6293    1.4822    3.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    0.4821    4.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.2367    4.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -0.0394    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.8577    2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.6487    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -1.7249    0.5535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2310   -1.7077    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.4064   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -0.3056   -0.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4387   -1.1332   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.0833   -1.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2258   -2.0811   -2.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -2.2283   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.3448   -2.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6952    0.4326   -2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    1.3112   -1.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1602    2.6534   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.1711   -0.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0378    2.0296    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -1.6482   -0.6425 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1339   -0.3982   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.7654   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.9749   -1.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258    2.3195   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    3.1100   -1.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0453    2.3482   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    1.1192   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8677    5.4987   -2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8807    5.4562   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5243   -4.2002   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0812   -6.5941    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -7.7784    1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1386   -1.8737    3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.0717    4.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.2555    5.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4441    1.1383   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2678   -1.6060   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -0.3407   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -0.4511   -2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773    1.8217   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    3.2852   -2.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    2.9377   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.1144    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2860    4.7895   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2650   -7.7258    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5725   -3.6802   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6935   -2.8569    5.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -0.7988    6.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  7 55  1  1
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 39 40  1  0
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  6  7  1  0
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 24 23  1  0
 10 58  1  1
 15 63  1  6
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 19 67  1  6
 20 68  1  0
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 13 61  1  0
 12 59  1  1
 14 62  1  0
 45 92  1  0
  4 52  1  0
 46 93  1  0
 48 94  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
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  6 54  1  0
  8 56  1  0
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 24 72  1  6
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 34 82  1  0
 27 74  1  0
 27 75  1  0
 26 73  1  6
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 37 85  1  0
 44 91  1  0
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 40 87  1  0
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 43 90  1  0
 35 83  1  0
 35 84  1  0
 22 70  1  0
 22 71  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.629   1.482   3.877  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.168   0.482   4.779  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.069  -0.237   4.383  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.335  -0.039   3.214  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.772  -0.858   2.917  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.541  -0.649   1.630  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.250  -1.725   0.554  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.231  -1.708   0.124  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.618  -0.406  -0.316  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.032  -0.306  -0.504  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.439  -1.133  -1.595  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.854  -1.083  -1.816  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.226  -2.081  -2.922  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.635  -2.228  -3.058  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.280   0.345  -2.195  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.695   0.433  -2.391  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.854   1.311  -1.090  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.160   2.653  -1.500  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.361   1.171  -0.799  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.038   2.030   0.306  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.268  -1.648  -0.643  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.134  -0.398  -1.534  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.433   0.765  -0.770  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.096   1.975  -1.445  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.126   2.320  -2.380  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.210   3.110  -1.858  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.045   2.348  -0.814  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.512   1.119  -1.364  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.695   4.462  -1.327  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.868   5.499  -2.310  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.201   4.423  -0.982  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.881   5.456  -0.037  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.821   3.073  -0.393  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.434   3.097  -0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.215  -2.897  -1.559  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.524  -4.200  -0.859  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.529  -5.179  -0.717  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.808  -6.377  -0.062  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.081  -6.594   0.447  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.328  -7.778   1.087  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.096  -5.640   0.316  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.300  -5.996   0.867  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.354  -5.045   0.765  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.811  -4.443  -0.343  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.139  -1.874   3.811  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.414  -2.072   4.985  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.677  -1.256   5.258  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.373  -1.473   6.416  0.00  0.00           O+0
HETATM   49  H   UNK     0      -2.931   1.041   2.921  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.514   1.949   4.321  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.876   2.264   3.735  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.603   0.741   2.508  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.611  -0.645   1.874  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.314   0.355   1.258  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.412  -2.697   1.036  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.411  -2.430  -0.678  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.858  -2.010   0.971  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.531  -0.620   0.423  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.379  -1.393  -0.901  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.802  -3.066  -2.699  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.809  -1.771  -3.886  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.024  -1.328  -3.012  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.806   0.645  -3.138  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.887   1.394  -2.419  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.444   1.138  -0.181  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.720   3.227  -0.840  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.782   1.531  -1.660  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.056   2.125   0.281  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.268  -1.606  -0.188  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.135  -0.341  -1.978  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.852  -0.451  -2.360  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.177   1.822  -2.025  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.864   3.285  -2.721  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.920   2.938  -0.522  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.483   2.114   0.093  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.715   0.657  -1.684  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.286   4.790  -0.465  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.559   5.155  -3.170  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.584   4.633  -1.864  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.245   6.284  -0.410  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.377   2.886   0.532  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.333   3.963   0.453  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.243  -2.960  -2.063  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.950  -2.788  -2.369  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.530  -5.016  -1.113  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.040  -7.136   0.053  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.265  -7.726   1.358  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.236  -5.471   1.254  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.099  -4.117   1.287  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.612  -4.854  -0.281  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.572  -3.680  -0.470  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.989  -2.517   3.596  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.694  -2.857   5.680  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.080  -0.799   6.412  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3    4   47    2                                                  
CONECT    4    5    3   52                                                  
CONECT    5   45    4    6                                                  
CONECT    6    5    7   53   54                                             
CONECT    7   55   21    6    8                                             
CONECT    8    7    9   56   57                                             
CONECT    9    8   10                                                       
CONECT   10   19   11    9   58                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   59                                             
CONECT   13   14   12   60   61                                             
CONECT   14   13   62                                                       
CONECT   15   17   12   16   63                                             
CONECT   16   15   64                                                       
CONECT   17   19   15   18   65                                             
CONECT   18   17   66                                                       
CONECT   19   10   17   20   67                                             
CONECT   20   19   68                                                       
CONECT   21    7   35   22   69                                             
CONECT   22   21   23   70   71                                             
CONECT   23   22   24                                                       
CONECT   24   33   25   23   72                                             
CONECT   25   26   24                                                       
CONECT   26   29   25   27   73                                             
CONECT   27   28   26   74   75                                             
CONECT   28   27   76                                                       
CONECT   29   31   26   30   77                                             
CONECT   30   29   78                                                       
CONECT   31   33   29   32   79                                             
CONECT   32   31   80                                                       
CONECT   33   24   31   34   81                                             
CONECT   34   33   82                                                       
CONECT   35   36   21   83   84                                             
CONECT   36   37   44   35                                                  
CONECT   37   36   38   85                                                  
CONECT   38   39   37   86                                                  
CONECT   39   41   38   40                                                  
CONECT   40   39   87                                                       
CONECT   41   44   39   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   88   89   90                                             
CONECT   44   36   41   91                                                  
CONECT   45    5   46   92                                                  
CONECT   46   47   45   93                                                  
CONECT   47    3   46   48                                                  
CONECT   48   47   94                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   24                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   48                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
   -2.6293    1.4822    3.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1678    0.4821    4.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.2367    4.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -0.0394    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -0.8577    2.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.6487    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -1.7249    0.5535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2310   -1.7077    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.4064   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321   -0.3056   -0.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4387   -1.1332   -1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.0833   -1.8160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2258   -2.0811   -2.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6349   -2.2283   -3.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.3448   -2.1949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6952    0.4326   -2.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537    1.3112   -1.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1602    2.6534   -1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    1.1711   -0.7990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0378    2.0296    0.3062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -1.6482   -0.6425 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1339   -0.3982   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.7654   -0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.9749   -1.4453 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1258    2.3195   -2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    3.1100   -1.8579 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0453    2.3482   -0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5122    1.1192   -1.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    4.4622   -1.3274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8677    5.4987   -2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    4.4231   -0.9816 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8807    5.4562   -0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    3.0732   -0.3932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4335    3.0968   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -2.8971   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5243   -4.2002   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -5.1792   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -6.3772   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -6.5941    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -7.7784    1.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -5.6403    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000   -5.9964    0.8674 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -5.0452    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -4.4433   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -1.8737    3.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -2.0717    4.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6768   -1.2555    5.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -1.4733    6.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3786   -1.3925   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   -3.0662   -2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -1.7706   -3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0236   -1.3281   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0799   -0.7988    6.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
  7 55  1  1
 10 19  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 53  1  0
  6 54  1  0
  8 56  1  0
  8 57  1  0
 24 72  1  6
 29 77  1  1
 30 78  1  0
 31 79  1  6
 32 80  1  0
 33 81  1  1
 34 82  1  0
 27 74  1  0
 27 75  1  0
 26 73  1  6
 28 76  1  0
 37 85  1  0
 44 91  1  0
 38 86  1  0
 40 87  1  0
 43 88  1  0
 43 89  1  0
 43 90  1  0
 35 83  1  0
 35 84  1  0
 22 70  1  0
 22 71  1  0
M  END

View in JSmol

Synonyms

Value	Source
BMHB-DiGlc	MeSH
2,3-Bis(3-methoxy-4-hydroxybenzyl)butane-1,4-diol 1,4-diglucoside	MeSH

Chemical Formula

C₃₂H₄₆O₁₆

Average Mass

686.7040 Da

Monoisotopic Mass

686.27859 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])[C@]([H])(C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1

InChI Key

SBVBJPHMDABKJV-PGCJWIIOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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
Linum usitatissimum	JEOL database	Chimichi, S., et al, Magn. Reson. Chem. 37, 860 (1999)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutane lignan skeleton
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Anisole
Methoxybenzene
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monosaccharide
Oxane
Fatty acyl
Monocyclic benzene moiety
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.28	ALOGPS
logP	-1.2	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	257.68 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	164.11 m³·mol⁻¹	ChemAxon
Polarizability	69.37 Å³	ChemAxon
Number of Rings	4	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

8093627

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chimichi, S., et al. (1999). Chimichi, S., et al, Magn. Reson. Chem. 37, 860 (1999). Mag. Reson. Chem..

Showing NP-Card for secoisolariciresinol diglucoside (NP0030487)

MOL for NP0030487 (secoisolariciresinol diglucoside)

3D MOL for NP0030487 (secoisolariciresinol diglucoside)

3D SDF for NP0030487 (secoisolariciresinol diglucoside)

3D-SDF for NP0030487 (secoisolariciresinol diglucoside)

PDB for NP0030487 (secoisolariciresinol diglucoside)

3D PDB for NP0030487 (secoisolariciresinol diglucoside)

SMILES for NP0030487 (secoisolariciresinol diglucoside)

INCHI for NP0030487 (secoisolariciresinol diglucoside)

Structure for NP0030487 (secoisolariciresinol diglucoside)

3D Structure for NP0030487 (secoisolariciresinol diglucoside)