NP-MRD: Showing NP-Card for CAPPAROSIDE A (NP0001534)

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Record Information

Version

2.0

Created at

2020-08-26 22:45:26 UTC

Updated at

2021-08-10 02:55:03 UTC

NP-MRD ID

NP0001534

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CAPPAROSIDE A

Description

(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652308272000452D          

 56 58  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609  -10.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722  -10.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533  -13.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236  -12.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -14.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670  -11.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -5.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 45 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 12 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

NP0001534
     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.6106   -1.4638    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -0.7878    1.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.0574    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -2.0090    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -2.3189    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -3.2513    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -1.6382   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -0.7133   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -0.3875   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.5578   -0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    1.1270   -0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5095    0.9068   -1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    1.7894   -1.3064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7259    1.4110   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    0.1726   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -0.0785   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9497   -1.0706   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -2.3526   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -2.5720    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3397   -3.1814    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.2002    0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6143   -1.2302    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -0.5060   -0.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0530    0.5635   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    3.1192   -1.8640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8191    4.1892   -1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2828   -1.4790 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2860    2.7205   -2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    2.6183   -0.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7764    3.1942    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.1579    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -1.2352    3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -2.5470    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -2.5317    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -3.0095    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -1.8521   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -0.2017   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.7416    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    1.8385   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.2309   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.4093   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.8320   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -3.0752   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -2.5139   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -3.1938    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -3.4525    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.6446    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756   -0.5359    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -1.2575   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    0.2687   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.9800   -2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    4.2257   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    4.3716   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    3.0166   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.8215    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    2.6384    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9  3  1  0
 29 11  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  1
 13 39  1  1
 14 40  1  0
 14 41  1  0
 16 42  1  1
 18 43  1  0
 18 44  1  0
 19 45  1  6
 20 46  1  0
 21 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  6
 26 52  1  0
 27 53  1  1
 28 54  1  0
 29 55  1  1
 30 56  1  0
M  END


  Mrv1652308272000452D          

 56 58  0  0  1  0            999 V2000
    0.7145   -3.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609  -10.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722  -10.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533  -13.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236  -12.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -14.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670  -11.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -5.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  6  0  0  0
 39 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
 47 48  1  0  0  0  0
 45 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  6  0  0  0
 51 52  1  0  0  0  0
 12 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001534

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O12/c1-26-10-4-7(19)2-3-9(10)29-18-16(25)14(23)13(22)11(30-18)6-28-17-15(24)12(21)8(20)5-27-17/h2-4,8,11-25H,5-6H2,1H3/t8-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1

> <INCHI_KEY>
OKPPXQRFPBRCGR-LRVDSYOPSA-N

> <FORMULA>
C18H26O12

> <MOLECULAR_WEIGHT>
434.394

> <EXACT_MASS>
434.142426277

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.300589757838246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-2.2001248899999997

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.924969787118922

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.817362496644437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
95.07820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001534
     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    1.6106   -1.4638    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -0.7878    1.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.0574    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -2.0090    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -2.3189    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -3.2513    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -1.6382   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -0.7133   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -0.3875   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.5578   -0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    1.1270   -0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5095    0.9068   -1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    1.7894   -1.3064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7259    1.4110   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    0.1726   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -0.0785   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9497   -1.0706   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -2.3526   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -2.5720    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3397   -3.1814    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.2002    0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6143   -1.2302    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -0.5060   -0.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0530    0.5635   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    3.1192   -1.8640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8191    4.1892   -1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2828   -1.4790 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2860    2.7205   -2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    2.6183   -0.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7764    3.1942    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.1579    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -1.2352    3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -2.5470    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -2.5317    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -3.0095    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -1.8521   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -0.2017   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.7416    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    1.8385   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.2309   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.4093   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.8320   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -3.0752   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -2.5139   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -3.1938    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -3.4525    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.6446    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756   -0.5359    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -1.2575   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    0.2687   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.9800   -2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    4.2257   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    4.3716   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    3.0166   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.8215    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    2.6384    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9  3  1  0
 29 11  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  1
 13 39  1  1
 14 40  1  0
 14 41  1  0
 16 42  1  1
 18 43  1  0
 18 44  1  0
 19 45  1  6
 20 46  1  0
 21 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  6
 26 52  1  0
 27 53  1  1
 28 54  1  0
 29 55  1  1
 30 56  1  0
M  END

HEADER    PROTEIN                                 27-AUG-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-AUG-20         0                                  
HETATM    1  H   UNK     0       1.334  -6.930   0.000  0.00  0.00           H+0
HETATM    2  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       2.667  -9.240   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       1.127 -13.860   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0       2.667 -15.400   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       4.207 -13.860   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -1.334 -13.090   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -4.001 -17.710   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -3.847 -19.470   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.935 -19.997   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -0.000 -20.020   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      -0.000 -21.560   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       0.846 -24.387   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.537 -23.190   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -2.667 -24.640   0.000  0.00  0.00           H+0
HETATM   31  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      -0.564 -26.744   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -4.001 -22.330   0.000  0.00  0.00           H+0
HETATM   35  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0      -5.335 -24.640   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      -1.334 -22.330   0.000  0.00  0.00           H+0
HETATM   39  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      -5.538 -20.701   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -5.335 -15.400   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0      -5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      -6.668 -17.710   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -4.001 -13.090   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   48  H   UNK     0      -6.668 -13.090   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   50  H   UNK     0      -2.667 -15.400   0.000  0.00  0.00           H+0
HETATM   51  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      -3.437 -10.986   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      -2.104  -8.676   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6   13   53                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   49                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   41                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25   37                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   31   33                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   29   34   35   37                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   33   23   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   17   42   43   45                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   41   46   47   49                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   45   14   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   12   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    NP0001534
HETATM    1  C1  UNL     1       1.611  -1.464   3.014  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.902  -0.788   1.825  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.079  -1.057   1.139  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.962  -2.009   1.650  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.149  -2.319   1.009  1.00  0.00           C  
HETATM    6  O2  UNL     1       6.046  -3.251   1.481  1.00  0.00           O  
HETATM    7  C5  UNL     1       5.409  -1.638  -0.157  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.570  -0.713  -0.671  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.357  -0.387  -0.029  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.585   0.558  -0.630  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.367   1.127  -0.323  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.509   0.907  -1.439  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.560   1.789  -1.306  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.726   1.411  -2.188  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.245   0.173  -1.936  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.735  -0.078  -0.707  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.950  -1.071  -0.112  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.471  -2.353  -0.330  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.688  -2.572   0.567  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.340  -3.181   1.767  1.00  0.00           O  
HETATM   21  C14 UNL     1      -4.301  -1.200   0.764  1.00  0.00           C  
HETATM   22  O8  UNL     1      -5.614  -1.230   1.161  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.160  -0.506  -0.605  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.053   0.564  -0.530  1.00  0.00           O  
HETATM   25  C16 UNL     1      -0.031   3.119  -1.864  1.00  0.00           C  
HETATM   26  O10 UNL     1      -0.819   4.189  -1.533  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.429   3.283  -1.479  1.00  0.00           C  
HETATM   28  O11 UNL     1       2.286   2.721  -2.423  1.00  0.00           O  
HETATM   29  C18 UNL     1       1.600   2.618  -0.143  1.00  0.00           C  
HETATM   30  O12 UNL     1       0.776   3.194   0.794  1.00  0.00           O  
HETATM   31  H1  UNL     1       0.609  -1.158   3.380  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.394  -1.235   3.778  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.613  -2.547   2.832  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.726  -2.532   2.577  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.794  -3.010   2.109  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.331  -1.852  -0.692  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.833  -0.202  -1.608  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.888   0.742   0.571  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.809   1.838  -0.250  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.474   2.231  -2.150  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.343   1.409  -3.232  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.619   0.832  -0.069  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.712  -3.075  -0.034  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.740  -2.514  -1.393  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.462  -3.194   0.061  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.187  -3.452   2.199  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.630  -0.645   1.470  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.776  -0.536   1.846  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.480  -1.257  -1.338  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.940   0.269  -0.273  1.00  0.00           H  
HETATM   51  H21 UNL     1      -0.030   2.980  -2.984  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.970   4.226  -0.566  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.654   4.372  -1.430  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.077   3.017  -3.335  1.00  0.00           H  
HETATM   55  H25 UNL     1       2.654   2.822   0.180  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.652   2.638   1.584  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   34
CONECT    5    6    7    7
CONECT    6   35
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10
CONECT   10   11
CONECT   11   12   29   38
CONECT   12   13
CONECT   13   14   25   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   17   23   42
CONECT   17   18
CONECT   18   19   43   44
CONECT   19   20   21   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   29   53
CONECT   28   54
CONECT   29   30   55
CONECT   30   56
END

NP0001534
     RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
    1.6106   -1.4638    3.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024   -0.7878    1.8255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.0574    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -2.0090    1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488   -2.3189    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -3.2513    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087   -1.6382   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -0.7133   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -0.3875   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.5578   -0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    1.1270   -0.3235 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5095    0.9068   -1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    1.7894   -1.3064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7259    1.4110   -2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    0.1726   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -0.0785   -0.7066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9497   -1.0706   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -2.3526   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877   -2.5720    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3397   -3.1814    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -1.2002    0.7638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6143   -1.2302    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -0.5060   -0.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0530    0.5635   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    3.1192   -1.8640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8191    4.1892   -1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2828   -1.4790 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2860    2.7205   -2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    2.6183   -0.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7764    3.1942    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.1579    3.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -1.2352    3.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -2.5470    2.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262   -2.5317    2.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943   -3.0095    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -1.8521   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -0.2017   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    0.7416    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    1.8385   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.2309   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.4093   -3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.8320   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -3.0752   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -2.5139   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -3.1938    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -3.4525    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.6446    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7756   -0.5359    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -1.2575   -1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    0.2687   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    2.9800   -2.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    4.2257   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542    4.3716   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    3.0166   -3.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    2.8215    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    2.6384    1.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9  3  1  0
 29 11  1  0
 23 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 11 38  1  1
 13 39  1  1
 14 40  1  0
 14 41  1  0
 16 42  1  1
 18 43  1  0
 18 44  1  0
 19 45  1  6
 20 46  1  0
 21 47  1  1
 22 48  1  0
 23 49  1  6
 24 50  1  0
 25 51  1  6
 26 52  1  0
 27 53  1  1
 28 54  1  0
 29 55  1  1
 30 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆O₁₂

Average Mass

434.3940 Da

Monoisotopic Mass

434.14243 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H26O12/c1-26-10-4-7(19)2-3-9(10)29-18-16(25)14(23)13(22)11(30-18)6-28-17-15(24)12(21)8(20)5-27-17/h2-4,8,11-25H,5-6H2,1H3/t8-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1

InChI Key

OKPPXQRFPBRCGR-LRVDSYOPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz MHz, Methanol, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400Mz, Methanol, simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-08-26	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monocyclic benzene moiety
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Hydrocarbon derivative
Alcohol
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	-1.7	ALOGPS
logP	-2.2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.08 m³·mol⁻¹	ChemAxon
Polarizability	41.3 Å³	ChemAxon
Number of Rings	3	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

24667166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44606077

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for CAPPAROSIDE A (NP0001534)

MOL for NP0001534 (CAPPAROSIDE A)

3D MOL for NP0001534 (CAPPAROSIDE A)

3D SDF for NP0001534 (CAPPAROSIDE A)

3D-SDF for NP0001534 (CAPPAROSIDE A)

PDB for NP0001534 (CAPPAROSIDE A)

3D PDB for NP0001534 (CAPPAROSIDE A)

SMILES for NP0001534 (CAPPAROSIDE A)

INCHI for NP0001534 (CAPPAROSIDE A)

Structure for NP0001534 (CAPPAROSIDE A)

3D Structure for NP0001534 (CAPPAROSIDE A)