NP-MRD: Showing NP-Card for genipin 1-O-beta-D-gentiobioside (NP0038214)

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Record Information

Version

2.0

Created at

2021-06-20 20:57:41 UTC

Updated at

2021-06-30 00:10:53 UTC

NP-MRD ID

NP0038214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

genipin 1-O-beta-D-gentiobioside

Provided By

JEOL Database JEOL Logo

Description

Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. genipin 1-O-beta-D-gentiobioside is found in Gardeniae Fructus and Genipa americana. genipin 1-O-beta-D-gentiobioside was first documented in 2009 (Chen, Q. C., et al.). Based on a literature review very few articles have been published on methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202122573D          

 72 75  0  0  0  0            999 V2000
   -3.8432    5.8860    3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    4.7187    2.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    3.5902    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    3.5202    4.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    2.4336    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.2223    3.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.0396    2.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.1116    1.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6067   -1.1214    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -2.1317    1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5496   -1.9753    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -2.9426    0.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6170   -2.6198   -0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0820   -1.2889   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -0.8130   -1.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2173   -1.4591   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -1.0189   -2.2616 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4655   -1.8339   -2.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4986   -1.4179   -2.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    0.4903   -2.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3322    0.9925   -3.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    1.2506   -2.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3378    2.6502   -1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.7154   -1.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8326    1.3887   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -4.3606    0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9428   -5.3477    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -4.5996    0.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8389   -5.8814    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.4961    0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3938   -3.7134    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.2715    0.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738    1.6271   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    0.7406   -1.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7181    1.1974   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.7702   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    3.3623    0.9550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8931    2.6088    1.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9288    6.7310    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    5.7680    4.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    6.0962    4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.0448    4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.2100    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -2.0455    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -2.8247    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -3.3207   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.6737   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -1.0438   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -1.2335   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -2.8989   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -1.7204   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -2.0424   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.7159   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    0.3206   -3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1956   -3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.8844   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    0.9678   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.3387   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -4.4942   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -6.1997    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -4.6645    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -5.8970    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -3.5571   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -2.9005    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    1.0233    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    0.7367   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.2873   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.1402   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    3.2177   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    3.2043    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    4.4373    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    3.1715    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  1  0  0  0  0
 10 30  1  0  0  0  0
 30 28  1  0  0  0  0
 38  5  1  0  0  0  0
 32  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
 32 38  1  0  0  0  0
 28 26  1  0  0  0  0
 26 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 33  2  0  0  0  0
 33 32  1  0  0  0  0
 26 27  1  0  0  0  0
 33 34  1  0  0  0  0
 28 29  1  0  0  0  0
 34 35  1  0  0  0  0
 30 31  1  0  0  0  0
  5  3  1  0  0  0  0
 15 24  1  0  0  0  0
  3  2  1  0  0  0  0
 24 22  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
 22 20  1  0  0  0  0
 32 65  1  6  0  0  0
 20 17  1  0  0  0  0
 38 72  1  6  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
 10 44  1  1  0  0  0
 26 59  1  6  0  0  0
 27 60  1  0  0  0  0
 28 61  1  1  0  0  0
 29 62  1  0  0  0  0
 30 63  1  6  0  0  0
 31 64  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 45  1  1  0  0  0
 15 48  1  6  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 22 55  1  6  0  0  0
 23 56  1  0  0  0  0
 24 57  1  1  0  0  0
 25 58  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 17 49  1  6  0  0  0
 19 52  1  0  0  0  0
  8 43  1  1  0  0  0
  6 42  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 36 69  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.8432    5.8860    3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    4.7187    2.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    3.5902    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    3.5202    4.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    2.4336    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.2223    3.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.0396    2.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.1116    1.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6067   -1.1214    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -2.1317    1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5496   -1.9753    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -2.9426    0.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6170   -2.6198   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -1.2889   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -0.8130   -1.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2173   -1.4591   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -1.0189   -2.2616 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4655   -1.8339   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -1.4179   -2.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    0.4903   -2.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3322    0.9925   -3.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    1.2506   -2.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3378    2.6502   -1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.7154   -1.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8326    1.3887   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -4.3606    0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9428   -5.3477    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -4.5996    0.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8389   -5.8814    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.4961    0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3938   -3.7134    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.2715    0.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738    1.6271   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    0.7406   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.1974   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.7702   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    3.3623    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    2.6088    1.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9288    6.7310    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    5.7680    4.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    6.0962    4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.0448    4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.2100    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -2.0455    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -2.8247    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -3.3207   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.6737   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -1.0438   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -1.2335   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -2.8989   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -1.7204   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -2.0424   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.7159   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    0.3206   -3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1956   -3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.8844   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    0.9678   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.3387   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -4.4942   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -6.1997    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -4.6645    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -5.8970    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -3.5571   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -2.9005    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    1.0233    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    0.7367   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.2873   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.1402   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    3.2177   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    3.2043    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    4.4373    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    3.1715    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 18 19  1  0
 13 14  1  0
 10 30  1  0
 30 28  1  0
 38  5  1  0
 32  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
 32 38  1  0
 28 26  1  0
 26 12  1  0
 12 11  1  0
 11 10  1  0
 38 37  1  0
 37 36  1  0
 36 33  2  0
 33 32  1  0
 26 27  1  0
 33 34  1  0
 28 29  1  0
 34 35  1  0
 30 31  1  0
  5  3  1  0
 15 24  1  0
  3  2  1  0
 24 22  1  0
  3  4  2  0
  8  9  1  0
 22 20  1  0
 32 65  1  6
 20 17  1  0
 38 72  1  6
 17 16  1  0
  2  1  1  0
 12 13  1  0
 10  9  1  0
 17 18  1  0
 15 14  1  0
 10 44  1  1
 26 59  1  6
 27 60  1  0
 28 61  1  1
 29 62  1  0
 30 63  1  6
 31 64  1  0
 13 46  1  0
 13 47  1  0
 12 45  1  1
 15 48  1  6
 20 53  1  1
 21 54  1  0
 22 55  1  6
 23 56  1  0
 24 57  1  1
 25 58  1  0
 18 50  1  0
 18 51  1  0
 17 49  1  6
 19 52  1  0
  8 43  1  1
  6 42  1  0
 37 70  1  0
 37 71  1  0
 36 69  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

  Mrv1652306202122573D          

 72 75  0  0  0  0            999 V2000
   -3.8432    5.8860    3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    4.7187    2.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    3.5902    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    3.5202    4.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    2.4336    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.2223    3.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.0396    2.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.1116    1.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6067   -1.1214    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -2.1317    1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5496   -1.9753    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -2.9426    0.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6170   -2.6198   -0.6643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0820   -1.2889   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -0.8130   -1.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2173   -1.4591   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -1.0189   -2.2616 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4655   -1.8339   -2.0379 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4986   -1.4179   -2.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    0.4903   -2.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3322    0.9925   -3.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    1.2506   -2.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3378    2.6502   -1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.7154   -1.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8326    1.3887   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -4.3606    0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9428   -5.3477    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -4.5996    0.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8389   -5.8814    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.4961    0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3938   -3.7134    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.2715    0.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738    1.6271   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    0.7406   -1.8071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7181    1.1974   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.7702   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    3.3623    0.9550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8931    2.6088    1.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9288    6.7310    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    5.7680    4.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    6.0962    4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.0448    4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.2100    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -2.0455    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -2.8247    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -3.3207   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.6737   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -1.0438   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -1.2335   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -2.8989   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -1.7204   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -2.0424   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.7159   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    0.3206   -3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1956   -3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.8844   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    0.9678   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.3387   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -4.4942   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -6.1997    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -4.6645    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -5.8970    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -3.5571   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -2.9005    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    1.0233    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    0.7367   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.2873   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.1402   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    3.2177   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    3.2043    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    4.4373    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    3.1715    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  1  0  0  0  0
 10 30  1  0  0  0  0
 30 28  1  0  0  0  0
 38  5  1  0  0  0  0
 32  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
 32 38  1  0  0  0  0
 28 26  1  0  0  0  0
 26 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 33  2  0  0  0  0
 33 32  1  0  0  0  0
 26 27  1  0  0  0  0
 33 34  1  0  0  0  0
 28 29  1  0  0  0  0
 34 35  1  0  0  0  0
 30 31  1  0  0  0  0
  5  3  1  0  0  0  0
 15 24  1  0  0  0  0
  3  2  1  0  0  0  0
 24 22  1  0  0  0  0
  3  4  2  0  0  0  0
  8  9  1  0  0  0  0
 22 20  1  0  0  0  0
 32 65  1  6  0  0  0
 20 17  1  0  0  0  0
 38 72  1  6  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
 15 14  1  0  0  0  0
 10 44  1  1  0  0  0
 26 59  1  6  0  0  0
 27 60  1  0  0  0  0
 28 61  1  1  0  0  0
 29 62  1  0  0  0  0
 30 63  1  6  0  0  0
 31 64  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 12 45  1  1  0  0  0
 15 48  1  6  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 22 55  1  6  0  0  0
 23 56  1  0  0  0  0
 24 57  1  1  0  0  0
 25 58  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 17 49  1  6  0  0  0
 19 52  1  0  0  0  0
  8 43  1  1  0  0  0
  6 42  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 36 69  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C([H])([H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]12[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1

> <INCHI_KEY>
FYZYXYLPBWLLGI-AUOPOVQUSA-N

> <FORMULA>
C23H34O15

> <MOLECULAR_WEIGHT>
550.51

> <EXACT_MASS>
550.189770395

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.316647661789034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-3.985566951

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430613145503347

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908519633233585

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7354216333590458

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
120.91990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -3.8432    5.8860    3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    4.7187    2.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    3.5902    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    3.5202    4.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    2.4336    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.2223    3.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.0396    2.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.1116    1.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6067   -1.1214    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -2.1317    1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5496   -1.9753    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -2.9426    0.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6170   -2.6198   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -1.2889   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -0.8130   -1.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2173   -1.4591   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -1.0189   -2.2616 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4655   -1.8339   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -1.4179   -2.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    0.4903   -2.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3322    0.9925   -3.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    1.2506   -2.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3378    2.6502   -1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.7154   -1.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8326    1.3887   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -4.3606    0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9428   -5.3477    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -4.5996    0.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8389   -5.8814    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.4961    0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3938   -3.7134    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.2715    0.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738    1.6271   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    0.7406   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.1974   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.7702   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    3.3623    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    2.6088    1.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9288    6.7310    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    5.7680    4.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    6.0962    4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.0448    4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.2100    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -2.0455    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -2.8247    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -3.3207   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.6737   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -1.0438   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -1.2335   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -2.8989   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -1.7204   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -2.0424   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.7159   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    0.3206   -3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1956   -3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.8844   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    0.9678   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.3387   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -4.4942   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -6.1997    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -4.6645    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -5.8970    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -3.5571   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -2.9005    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    1.0233    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    0.7367   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.2873   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.1402   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    3.2177   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    3.2043    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    4.4373    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    3.1715    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 18 19  1  0
 13 14  1  0
 10 30  1  0
 30 28  1  0
 38  5  1  0
 32  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
 32 38  1  0
 28 26  1  0
 26 12  1  0
 12 11  1  0
 11 10  1  0
 38 37  1  0
 37 36  1  0
 36 33  2  0
 33 32  1  0
 26 27  1  0
 33 34  1  0
 28 29  1  0
 34 35  1  0
 30 31  1  0
  5  3  1  0
 15 24  1  0
  3  2  1  0
 24 22  1  0
  3  4  2  0
  8  9  1  0
 22 20  1  0
 32 65  1  6
 20 17  1  0
 38 72  1  6
 17 16  1  0
  2  1  1  0
 12 13  1  0
 10  9  1  0
 17 18  1  0
 15 14  1  0
 10 44  1  1
 26 59  1  6
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 18 51  1  0
 17 49  1  6
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  8 43  1  1
  6 42  1  0
 37 70  1  0
 37 71  1  0
 36 69  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
  1 39  1  0
  1 40  1  0
  1 41  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      -3.843   5.886   3.678  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.546   4.719   2.911  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.413   3.590   3.650  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.527   3.520   4.865  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.108   2.434   2.770  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.101   1.222   3.340  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.861   0.040   2.705  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.283   0.112   1.395  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.607  -1.121   0.735  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.641  -2.132   1.026  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.550  -1.975   0.132  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.494  -2.943   0.331  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.617  -2.620  -0.664  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.082  -1.289  -0.411  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.950  -0.813  -1.441  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.217  -1.459  -1.306  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.184  -1.019  -2.262  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.465  -1.834  -2.038  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.499  -1.418  -2.928  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.449   0.490  -2.124  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.332   0.993  -3.134  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.130   1.251  -2.251  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.338   2.650  -1.996  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.079   0.715  -1.283  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.833   1.389  -1.555  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.049  -4.361   0.107  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.943  -5.348   0.395  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.273  -4.600   0.997  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.839  -5.881   0.679  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.311  -3.496   0.802  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.394  -3.713   1.720  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.816   1.272   0.528  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.874   1.627  -0.610  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.747   0.741  -1.807  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.718   1.197  -2.674  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.218   2.770  -0.358  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.599   3.362   0.955  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.893   2.609   1.301  0.00  0.00           C+0
HETATM   39  H   UNK     0      -3.929   6.731   2.989  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.797   5.768   4.202  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.035   6.096   4.385  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.322   1.045   4.388  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.194   0.210   1.514  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.308  -2.046   2.070  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.889  -2.825   1.349  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.451  -3.321  -0.557  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.224  -2.674  -1.687  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.512  -1.044  -2.421  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.824  -1.234  -3.277  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.264  -2.899  -2.199  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.822  -1.720  -1.008  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.238  -2.042  -2.803  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.905   0.716  -1.152  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.043   0.321  -3.241  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.756   1.196  -3.282  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.128   2.884  -2.525  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.348   0.968  -0.250  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.074   2.339  -1.570  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.341  -4.494  -0.943  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.460  -6.200   0.406  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.971  -4.665   2.050  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.704  -5.897   1.139  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.740  -3.557  -0.206  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.938  -2.901   1.681  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.809   1.023   0.133  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.686   0.737  -2.369  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.513  -0.287  -1.528  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.118   1.140  -2.162  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.485   3.218  -1.016  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.800   3.204   1.688  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.781   4.437   0.860  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.743   3.172   0.885  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   38    6    3                                                  
CONECT    6    7    5   42                                                  
CONECT    7    8    6                                                       
CONECT    8   32    7    9   43                                             
CONECT    9    8   10                                                       
CONECT   10   30   11    9   44                                             
CONECT   11   12   10                                                       
CONECT   12   26   11   13   45                                             
CONECT   13   14   12   46   47                                             
CONECT   14   13   15                                                       
CONECT   15   16   24   14   48                                             
CONECT   16   15   17                                                       
CONECT   17   20   16   18   49                                             
CONECT   18   19   17   50   51                                             
CONECT   19   18   52                                                       
CONECT   20   21   22   17   53                                             
CONECT   21   20   54                                                       
CONECT   22   23   24   20   55                                             
CONECT   23   22   56                                                       
CONECT   24   25   15   22   57                                             
CONECT   25   24   58                                                       
CONECT   26   28   12   27   59                                             
CONECT   27   26   60                                                       
CONECT   28   30   26   29   61                                             
CONECT   29   28   62                                                       
CONECT   30   10   28   31   63                                             
CONECT   31   30   64                                                       
CONECT   32    8   38   33   65                                             
CONECT   33   36   32   34                                                  
CONECT   34   33   35   66   67                                             
CONECT   35   34   68                                                       
CONECT   36   37   33   69                                                  
CONECT   37   38   36   70   71                                             
CONECT   38    5   32   37   72                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   32                                                            
CONECT   66   34                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   37                                                            
CONECT   72   38                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
   -3.8432    5.8860    3.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458    4.7187    2.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    3.5902    3.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    3.5202    4.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    2.4336    2.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.2223    3.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.0396    2.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    0.1116    1.3945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6067   -1.1214    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -2.1317    1.0264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5496   -1.9753    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -2.9426    0.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6170   -2.6198   -0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -1.2889   -0.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -0.8130   -1.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2173   -1.4591   -1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -1.0189   -2.2616 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4655   -1.8339   -2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -1.4179   -2.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    0.4903   -2.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3322    0.9925   -3.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299    1.2506   -2.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3378    2.6502   -1.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.7154   -1.2828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8326    1.3887   -1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -4.3606    0.1071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9428   -5.3477    0.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -4.5996    0.9971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8389   -5.8814    0.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3109   -3.4961    0.8023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3938   -3.7134    1.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.2715    0.5276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8738    1.6271   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    0.7406   -1.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.1974   -2.6741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    2.7702   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    3.3623    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931    2.6088    1.3009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9288    6.7310    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    5.7680    4.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    6.0962    4.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    1.0448    4.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    0.2100    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082   -2.0455    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -2.8247    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -3.3207   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.6737   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -1.0438   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236   -1.2335   -3.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -2.8989   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -1.7204   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -2.0424   -2.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.7159   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    0.3206   -3.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559    1.1956   -3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    2.8844   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    0.9678   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    2.3387   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -4.4942   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -6.1997    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -4.6645    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035   -5.8970    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -3.5571   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -2.9005    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093    1.0233    0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    0.7367   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -0.2873   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    1.1402   -2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850    3.2177   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7997    3.2043    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    4.4373    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    3.1715    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 20 21  1  0
 22 23  1  0
 24 25  1  0
 18 19  1  0
 13 14  1  0
 10 30  1  0
 30 28  1  0
 38  5  1  0
 32  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
 32 38  1  0
 28 26  1  0
 26 12  1  0
 12 11  1  0
 11 10  1  0
 38 37  1  0
 37 36  1  0
 36 33  2  0
 33 32  1  0
 26 27  1  0
 33 34  1  0
 28 29  1  0
 34 35  1  0
 30 31  1  0
  5  3  1  0
 15 24  1  0
  3  2  1  0
 24 22  1  0
  3  4  2  0
  8  9  1  0
 22 20  1  0
 32 65  1  6
 20 17  1  0
 38 72  1  6
 17 16  1  0
  2  1  1  0
 12 13  1  0
 10  9  1  0
 17 18  1  0
 15 14  1  0
 10 44  1  1
 26 59  1  6
 27 60  1  0
 28 61  1  1
 29 62  1  0
 30 63  1  6
 31 64  1  0
 13 46  1  0
 13 47  1  0
 12 45  1  1
 15 48  1  6
 20 53  1  1
 21 54  1  0
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 23 56  1  0
 24 57  1  1
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 18 50  1  0
 18 51  1  0
 17 49  1  6
 19 52  1  0
  8 43  1  1
  6 42  1  0
 37 70  1  0
 37 71  1  0
 36 69  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl (1S,4as,7as)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylic acid	Generator

Chemical Formula

C₂₃H₃₄O₁₅

Average Mass

550.5100 Da

Monoisotopic Mass

550.18977 Da

IUPAC Name

methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])C([H])([H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]12[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1

InChI Key

FYZYXYLPBWLLGI-AUOPOVQUSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gardenia jasminoides	KNApSAcK Database	22123792
Gardeniae Fructus	JEOL database	Chen, Q. C., et al, Phytochemistry 70, 779 (2009)
Genipa americana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Disaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Oxane
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

terpene glycoside (CHEBI:80829 )

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	-1.8	ALOGPS
logP	-4	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	120.92 m³·mol⁻¹	ChemAxon
Polarizability	54.32 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

C00042554

Chemspider ID

2339749

KEGG Compound ID

C16965

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

Chen, Q. C., et al. (2009). Chen, Q. C., et al, Phytochemistry 70, 779 (2009). Phytochem..

Showing NP-Card for genipin 1-O-beta-D-gentiobioside (NP0038214)

MOL for NP0038214 (genipin 1-O-beta-D-gentiobioside)

3D MOL for NP0038214 (genipin 1-O-beta-D-gentiobioside)

3D SDF for NP0038214 (genipin 1-O-beta-D-gentiobioside)

3D-SDF for NP0038214 (genipin 1-O-beta-D-gentiobioside)

PDB for NP0038214 (genipin 1-O-beta-D-gentiobioside)

3D PDB for NP0038214 (genipin 1-O-beta-D-gentiobioside)

SMILES for NP0038214 (genipin 1-O-beta-D-gentiobioside)

INCHI for NP0038214 (genipin 1-O-beta-D-gentiobioside)

Structure for NP0038214 (genipin 1-O-beta-D-gentiobioside)

3D Structure for NP0038214 (genipin 1-O-beta-D-gentiobioside)