NP-MRD: Showing NP-Card for Secoisolariciresin-4-yl beta-D-glucopyranoside (NP0025459)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:34:51 UTC

Updated at

2021-06-29 23:50:26 UTC

NP-MRD ID

NP0025459

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secoisolariciresin-4-yl beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

Secoisolariciresin-4-yl beta-D-glucopyranoside is found in Antidesma membranaceum and Balanophora japonica. Secoisolariciresin-4-yl beta-D-glucopyranoside was first documented in 2001 (Buske, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119343D          

 73 75  0  0  0  0            999 V2000
    1.4161    3.0660   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.2984    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.9200    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    2.2163    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.7420    2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    2.0571    3.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1542    0.8267    3.2554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6017    1.3078    3.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0885    1.9631    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.2574    2.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9022   -1.4778    2.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7560   -1.9667    3.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    0.2686    0.6923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6009   -0.6546   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -1.3164   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -2.1710   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -2.3541   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -3.2242   -3.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.5387   -4.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7849   -2.7925   -5.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -2.1849   -6.6741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7743   -2.4912   -7.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0348   -3.8961   -7.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -2.7192   -7.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0384   -2.0195   -8.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.5248   -6.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0888   -3.1422   -6.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -3.1106   -4.9686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7036   -2.7962   -4.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.7168   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.9932   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.4180   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.8575   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.9951    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.6949    3.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    1.1547    2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.8393    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    4.0218   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    3.2832   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    2.5001   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.8075    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    2.6997    3.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    2.6755    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.3460    4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    2.0172    4.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    0.4774    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028    2.2367    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -0.6311    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -2.2977    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -1.2282    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -2.3459    3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    1.2432    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    0.4246    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -1.1768   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -2.6943   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.4541   -4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.0954   -6.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -2.0100   -7.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -2.1413   -8.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -4.1739   -6.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -3.7837   -7.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -2.3422   -8.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -1.4585   -6.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -3.1531   -6.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -4.2049   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.9087   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -1.7810   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.7333    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.3278   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.3342    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.6396    4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    0.1113    4.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.3091    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 14 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 28 29  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 19  1  0  0  0  0
 35 36  1  0  0  0  0
 30 17  2  0  0  0  0
 36  3  2  0  0  0  0
 28 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
 16 15  2  0  0  0  0
 10 11  1  0  0  0  0
 24 26  1  0  0  0  0
 30 31  1  0  0  0  0
 14 33  2  0  0  0  0
 31 32  1  0  0  0  0
 17 18  1  0  0  0  0
 33 30  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
 24 21  1  0  0  0  0
 11 12  1  0  0  0  0
 21 20  1  0  0  0  0
  3  2  1  0  0  0  0
 20 19  1  0  0  0  0
 36 37  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
 17 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 18  1  0  0  0  0
 19 56  1  1  0  0  0
 24 61  1  6  0  0  0
 25 62  1  0  0  0  0
 26 63  1  1  0  0  0
 27 64  1  0  0  0  0
 28 65  1  6  0  0  0
 29 66  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 21 57  1  1  0  0  0
 16 55  1  0  0  0  0
 33 70  1  0  0  0  0
 15 54  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  1  0  0  0
 10 48  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
  4 41  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 12 51  1  0  0  0  0
 37 73  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 23 60  1  0  0  0  0
M  END

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
    1.4161    3.0660   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.2984    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.9200    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    2.2163    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.7420    2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    2.0571    3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    0.8267    3.2554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6017    1.3078    3.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.9631    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.2574    2.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9022   -1.4778    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -1.9667    3.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    0.2686    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.6546   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -1.3164   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -2.1710   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -2.3541   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -3.2242   -3.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.5387   -4.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7849   -2.7925   -5.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -2.1849   -6.6741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7743   -2.4912   -7.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -3.8961   -7.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -2.7192   -7.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0384   -2.0195   -8.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.5248   -6.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0888   -3.1422   -6.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -3.1106   -4.9686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7036   -2.7962   -4.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.7168   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.9932   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.4180   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.8575   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.9951    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.6949    3.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    1.1547    2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.8393    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    4.0218   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    3.2832   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    2.5001   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.8075    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    2.6997    3.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    2.6755    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.3460    4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    2.0172    4.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    0.4774    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028    2.2367    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -0.6311    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -2.2977    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -1.2282    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -2.3459    3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    1.2432    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    0.4246    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -1.1768   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -2.6943   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.4541   -4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.0954   -6.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -2.0100   -7.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -2.1413   -8.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -4.1739   -6.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -3.7837   -7.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -2.3422   -8.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -1.4585   -6.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -3.1531   -6.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -4.2049   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.9087   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -1.7810   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.7333    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.3278   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.3342    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.6396    4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    0.1113    4.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.3091    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 14 13  1  0
  6  7  1  0
  7 10  1  0
 10 13  1  0
 28 29  1  0
  5 34  1  0
 34 35  2  0
 28 19  1  0
 35 36  1  0
 30 17  2  0
 36  3  2  0
 28 26  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
 16 15  2  0
 10 11  1  0
 24 26  1  0
 30 31  1  0
 14 33  2  0
 31 32  1  0
 17 18  1  0
 33 30  1  0
  7  8  1  0
 14 15  1  0
  8  9  1  0
 24 21  1  0
 11 12  1  0
 21 20  1  0
  3  2  1  0
 20 19  1  0
 36 37  1  0
  2  1  1  0
 24 25  1  0
 22 23  1  0
 17 16  1  0
 21 22  1  0
 19 18  1  0
 19 56  1  1
 24 61  1  6
 25 62  1  0
 26 63  1  1
 27 64  1  0
 28 65  1  6
 29 66  1  0
 22 58  1  0
 22 59  1  0
 21 57  1  1
 16 55  1  0
 33 70  1  0
 15 54  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
 10 48  1  6
 13 52  1  0
 13 53  1  0
 34 71  1  0
 35 72  1  0
  4 41  1  0
 11 49  1  0
 11 50  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 12 51  1  0
 37 73  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 23 60  1  0
M  END


  Mrv1652306192119343D          

 73 75  0  0  0  0            999 V2000
    1.4161    3.0660   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.2984    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.9200    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    2.2163    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.7420    2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    2.0571    3.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1542    0.8267    3.2554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6017    1.3078    3.4566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0885    1.9631    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.2574    2.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9022   -1.4778    2.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7560   -1.9667    3.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    0.2686    0.6923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6009   -0.6546   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -1.3164   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -2.1710   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -2.3541   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -3.2242   -3.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.5387   -4.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7849   -2.7925   -5.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -2.1849   -6.6741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7743   -2.4912   -7.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0348   -3.8961   -7.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -2.7192   -7.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0384   -2.0195   -8.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.5248   -6.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0888   -3.1422   -6.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -3.1106   -4.9686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7036   -2.7962   -4.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.7168   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.9932   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.4180   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.8575   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.9951    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.6949    3.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    1.1547    2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.8393    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    4.0218   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    3.2832   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    2.5001   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.8075    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    2.6997    3.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    2.6755    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.3460    4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    2.0172    4.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    0.4774    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028    2.2367    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -0.6311    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -2.2977    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -1.2282    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -2.3459    3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    1.2432    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    0.4246    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -1.1768   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -2.6943   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.4541   -4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.0954   -6.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -2.0100   -7.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -2.1413   -8.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -4.1739   -6.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -3.7837   -7.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -2.3422   -8.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -1.4585   -6.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -3.1531   -6.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -4.2049   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.9087   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -1.7810   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.7333    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.3278   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.3342    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.6396    4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    0.1113    4.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.3091    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 14 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 28 29  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 19  1  0  0  0  0
 35 36  1  0  0  0  0
 30 17  2  0  0  0  0
 36  3  2  0  0  0  0
 28 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
 16 15  2  0  0  0  0
 10 11  1  0  0  0  0
 24 26  1  0  0  0  0
 30 31  1  0  0  0  0
 14 33  2  0  0  0  0
 31 32  1  0  0  0  0
 17 18  1  0  0  0  0
 33 30  1  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
  8  9  1  0  0  0  0
 24 21  1  0  0  0  0
 11 12  1  0  0  0  0
 21 20  1  0  0  0  0
  3  2  1  0  0  0  0
 20 19  1  0  0  0  0
 36 37  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
 17 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 18  1  0  0  0  0
 19 56  1  1  0  0  0
 24 61  1  6  0  0  0
 25 62  1  0  0  0  0
 26 63  1  1  0  0  0
 27 64  1  0  0  0  0
 28 65  1  6  0  0  0
 29 66  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 21 57  1  1  0  0  0
 16 55  1  0  0  0  0
 33 70  1  0  0  0  0
 15 54  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  1  0  0  0
 10 48  1  6  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
  4 41  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
 12 51  1  0  0  0  0
 37 73  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 23 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025459

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24-,25+,26+/m0/s1

> <INCHI_KEY>
PCWPSOCJBMEHGK-TYBIPXHESA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.563

> <EXACT_MASS>
524.225761979

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.781608111511936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.06479298933333391

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204022262380924

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.25921960180354

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603209193350369

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
131.43140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
    1.4161    3.0660   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.2984    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.9200    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    2.2163    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.7420    2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    2.0571    3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    0.8267    3.2554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6017    1.3078    3.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.9631    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.2574    2.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9022   -1.4778    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -1.9667    3.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    0.2686    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.6546   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -1.3164   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -2.1710   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -2.3541   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -3.2242   -3.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.5387   -4.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7849   -2.7925   -5.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -2.1849   -6.6741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7743   -2.4912   -7.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -3.8961   -7.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -2.7192   -7.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0384   -2.0195   -8.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.5248   -6.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0888   -3.1422   -6.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -3.1106   -4.9686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7036   -2.7962   -4.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.7168   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.9932   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.4180   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.8575   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.9951    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.6949    3.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    1.1547    2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.8393    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    4.0218   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    3.2832   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    2.5001   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.8075    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    2.6997    3.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    2.6755    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.3460    4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    2.0172    4.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    0.4774    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028    2.2367    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -0.6311    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -2.2977    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -1.2282    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -2.3459    3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    1.2432    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    0.4246    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -1.1768   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -2.6943   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.4541   -4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.0954   -6.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -2.0100   -7.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -2.1413   -8.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -4.1739   -6.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -3.7837   -7.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -2.3422   -8.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -1.4585   -6.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -3.1531   -6.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -4.2049   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.9087   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -1.7810   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.7333    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.3278   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.3342    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.6396    4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    0.1113    4.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.3091    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 14 13  1  0
  6  7  1  0
  7 10  1  0
 10 13  1  0
 28 29  1  0
  5 34  1  0
 34 35  2  0
 28 19  1  0
 35 36  1  0
 30 17  2  0
 36  3  2  0
 28 26  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
 16 15  2  0
 10 11  1  0
 24 26  1  0
 30 31  1  0
 14 33  2  0
 31 32  1  0
 17 18  1  0
 33 30  1  0
  7  8  1  0
 14 15  1  0
  8  9  1  0
 24 21  1  0
 11 12  1  0
 21 20  1  0
  3  2  1  0
 20 19  1  0
 36 37  1  0
  2  1  1  0
 24 25  1  0
 22 23  1  0
 17 16  1  0
 21 22  1  0
 19 18  1  0
 19 56  1  1
 24 61  1  6
 25 62  1  0
 26 63  1  1
 27 64  1  0
 28 65  1  6
 29 66  1  0
 22 58  1  0
 22 59  1  0
 21 57  1  1
 16 55  1  0
 33 70  1  0
 15 54  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
 10 48  1  6
 13 52  1  0
 13 53  1  0
 34 71  1  0
 35 72  1  0
  4 41  1  0
 11 49  1  0
 11 50  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 12 51  1  0
 37 73  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 23 60  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.416   3.066  -0.490  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.059   2.298   0.522  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.285   1.920   1.589  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.066   2.216   1.775  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.754   1.742   2.908  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.225   2.057   3.082  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.154   0.827   3.255  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.602   1.308   3.457  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.088   1.963   2.295  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.991  -0.257   2.134  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.902  -1.478   2.370  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.756  -1.967   3.699  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.184   0.269   0.692  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.601  -0.655  -0.361  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.441  -1.316  -1.265  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.905  -2.171  -2.226  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.524  -2.354  -2.291  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.024  -3.224  -3.224  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.733  -2.539  -4.455  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.785  -2.793  -5.391  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.549  -2.185  -6.674  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.774  -2.491  -7.545  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.035  -3.896  -7.564  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.256  -2.719  -7.308  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.038  -2.019  -8.521  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.914  -2.525  -6.342  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.089  -3.142  -6.893  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.603  -3.111  -4.969  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.704  -2.796  -4.098  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.661  -1.717  -1.390  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.674  -1.993  -1.538  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.560  -1.418  -0.582  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.210  -0.858  -0.436  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.058   0.995   3.870  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.291   0.695   3.690  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.945   1.155   2.555  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.267   0.839   2.397  0.00  0.00           O+0
HETATM   38  H   UNK     0       1.059   4.022  -0.093  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.158   3.283  -1.265  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.603   2.500  -0.957  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.614   2.808   1.048  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.314   2.700   3.969  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.572   2.676   2.246  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.866   0.346   4.201  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.649   2.017   4.290  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.272   0.477   3.697  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.003   2.237   2.489  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.964  -0.631   2.239  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.658  -2.298   1.686  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.956  -1.228   2.215  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.862  -2.346   3.764  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.706   1.243   0.552  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.249   0.425   0.487  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.520  -1.177  -1.223  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.557  -2.694  -2.920  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.634  -1.454  -4.296  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.487  -1.095  -6.553  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.664  -2.010  -7.124  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.647  -2.141  -8.573  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.033  -4.174  -6.628  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.351  -3.784  -7.555  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.923  -2.342  -8.790  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.159  -1.458  -6.255  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.736  -3.153  -6.158  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.556  -4.205  -5.027  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.369  -2.909  -3.182  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.569  -1.781  -0.804  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.309  -1.733   0.436  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.573  -0.328  -0.672  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.575  -0.334   0.272  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.561   0.640   4.766  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.831   0.111   4.430  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.544   1.309   1.586  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1                                                       
CONECT    3   36    4    2                                                  
CONECT    4    3    5   41                                                  
CONECT    5   34    4    6                                                  
CONECT    6    7    5   42   43                                             
CONECT    7    6   10    8   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   47                                                       
CONECT   10    7   13   11   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   51                                                       
CONECT   13   14   10   52   53                                             
CONECT   14   13   33   15                                                  
CONECT   15   16   14   54                                                  
CONECT   16   15   17   55                                                  
CONECT   17   30   18   16                                                  
CONECT   18   17   19                                                       
CONECT   19   28   20   18   56                                             
CONECT   20   21   19                                                       
CONECT   21   24   20   22   57                                             
CONECT   22   23   21   58   59                                             
CONECT   23   22   60                                                       
CONECT   24   26   21   25   61                                             
CONECT   25   24   62                                                       
CONECT   26   27   28   24   63                                             
CONECT   27   26   64                                                       
CONECT   28   29   19   26   65                                             
CONECT   29   28   66                                                       
CONECT   30   17   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   67   68   69                                             
CONECT   33   14   30   70                                                  
CONECT   34    5   35   71                                                  
CONECT   35   34   36   72                                                  
CONECT   36   35    3   37                                                  
CONECT   37   36   73                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END

RDKit          3D

73 75  0  0  0  0  0  0  0  0999 V2000
    1.4161    3.0660   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    2.2984    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    1.9200    1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0657    2.2163    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.7420    2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    2.0571    3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542    0.8267    3.2554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6017    1.3078    3.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.9631    2.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.2574    2.1336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9022   -1.4778    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -1.9667    3.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    0.2686    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.6546   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414   -1.3164   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045   -2.1710   -2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -2.3541   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -3.2242   -3.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.5387   -4.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7849   -2.7925   -5.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -2.1849   -6.6741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7743   -2.4912   -7.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -3.8961   -7.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -2.7192   -7.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0384   -2.0195   -8.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -2.5248   -6.3422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0888   -3.1422   -6.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -3.1106   -4.9686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7036   -2.7962   -4.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.7168   -1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -1.9932   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.4180   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095   -0.8575   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.9951    3.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.6949    3.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450    1.1547    2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.8393    2.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    4.0218   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    3.2832   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029    2.5001   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    2.8075    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    2.6997    3.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    2.6755    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    0.3460    4.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494    2.0172    4.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2716    0.4774    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0028    2.2367    2.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -0.6311    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -2.2977    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -1.2282    2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -2.3459    3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060    1.2432    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    0.4246    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5196   -1.1768   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -2.6943   -2.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -1.4541   -4.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.0954   -6.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -2.0100   -7.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -2.1413   -8.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -4.1739   -6.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -3.7837   -7.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -2.3422   -8.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -1.4585   -6.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7363   -3.1531   -6.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -4.2049   -5.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -2.9087   -3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -1.7810   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085   -1.7333    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727   -0.3278   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.3342    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.6396    4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306    0.1113    4.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439    1.3091    1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 14 13  1  0
  6  7  1  0
  7 10  1  0
 10 13  1  0
 28 29  1  0
  5 34  1  0
 34 35  2  0
 28 19  1  0
 35 36  1  0
 30 17  2  0
 36  3  2  0
 28 26  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  0
 16 15  2  0
 10 11  1  0
 24 26  1  0
 30 31  1  0
 14 33  2  0
 31 32  1  0
 17 18  1  0
 33 30  1  0
  7  8  1  0
 14 15  1  0
  8  9  1  0
 24 21  1  0
 11 12  1  0
 21 20  1  0
  3  2  1  0
 20 19  1  0
 36 37  1  0
  2  1  1  0
 24 25  1  0
 22 23  1  0
 17 16  1  0
 21 22  1  0
 19 18  1  0
 19 56  1  1
 24 61  1  6
 25 62  1  0
 26 63  1  1
 27 64  1  0
 28 65  1  6
 29 66  1  0
 22 58  1  0
 22 59  1  0
 21 57  1  1
 16 55  1  0
 33 70  1  0
 15 54  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
 10 48  1  6
 13 52  1  0
 13 53  1  0
 34 71  1  0
 35 72  1  0
  4 41  1  0
 11 49  1  0
 11 50  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 12 51  1  0
 37 73  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 23 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₁₁

Average Mass

524.5630 Da

Monoisotopic Mass

524.22576 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-[(2S,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17+,22+,23+,24-,25+,26+/m0/s1

InChI Key

PCWPSOCJBMEHGK-TYBIPXHESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Antidesma membranaceum	JEOL database	Buske, A., et al, Eur. J. Org. Chem. 2001, 3537
Balanophora japonica	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.52	ALOGPS
logP	0.065	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	131.43 m³·mol⁻¹	ChemAxon
Polarizability	53.78 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

Not Available

References

General References

Buske, A., et al. (2001). Buske, A., et al, Eur. J. Org. Chem. 2001, 3537. Eur. J. Org. Chem..

Showing NP-Card for Secoisolariciresin-4-yl beta-D-glucopyranoside (NP0025459)

MOL for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)

3D MOL for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)

3D SDF for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)

3D-SDF for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)

PDB for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)

3D PDB for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)

SMILES for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)

INCHI for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)

Structure for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)

3D Structure for NP0025459 (Secoisolariciresin-4-yl beta-D-glucopyranoside)