NP-MRD: Showing NP-Card for 3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+ (NP0033544)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 17:32:14 UTC

Updated at

2021-06-30 00:03:22 UTC

NP-MRD ID

NP0033544

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+

Provided By

JEOL Database JEOL Logo

Description

3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+ is found in Liriosma ovata. 3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+ was first documented in 2008 (Picerno, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119323D          

 76 78  0  0  0  0            999 V2000
    0.2075   -2.7628    6.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -2.2569    5.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -2.3785    6.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.6401    4.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.0311    4.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -0.3696    2.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1453    0.8258    3.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.0709    2.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2901    1.1242    2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.6454    0.6425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0894   -0.3121   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3391    0.3191   -1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.1369   -2.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0849    0.0644   -2.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -0.4742   -3.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2497   -0.3652   -2.4475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2037   -1.0690   -1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.9303   -0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3104   -1.9695   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.0114    0.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0890   -2.7164    1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8662   -3.2407    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -3.3428    2.4433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0482   -3.0390    3.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -1.1902    1.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0284   -0.6105    1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.2887   -4.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6102   -0.2606   -5.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.2218   -4.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8388    1.0543   -6.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.6599   -3.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379    0.4540   -4.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.6416    0.3874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2988   -1.2821    1.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6928   -2.7004    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -1.4574    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.1704    6.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -2.6694    7.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.8107    6.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -1.7167    4.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.9996    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    1.2919    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.8065    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.7773    3.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.3605    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    2.0583    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.8792    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.6090    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.2407   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.2042   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -1.5413   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.6865   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -0.8087   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.0489   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -3.9728   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -2.9781    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -2.8183   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -4.4341    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.9801    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -3.3559    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -0.7792    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.6497    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.3394   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    0.1656   -6.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.7952   -5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.0975   -6.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    1.7362   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    0.6317   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.3095   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    0.2709    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -3.2696    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -3.2772    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.6758    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.9606    3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -0.4951    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -2.0667    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 18  1  0  0  0  0
 33 34  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6 34  1  0  0  0  0
 21 23  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
  5  4  2  0  0  0  0
 23 24  1  0  0  0  0
  4  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
 18 17  1  0  0  0  0
  2  3  2  0  0  0  0
 13 31  1  0  0  0  0
  6  7  1  1  0  0  0
 31 29  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 29 27  1  0  0  0  0
 34 35  1  6  0  0  0
 27 15  1  0  0  0  0
 34 36  1  0  0  0  0
 17 16  1  0  0  0  0
 15 16  1  0  0  0  0
 13 12  1  0  0  0  0
 25 61  1  1  0  0  0
 18 54  1  1  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 57  1  0  0  0  0
 26 62  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 13 50  1  6  0  0  0
 27 63  1  1  0  0  0
 28 64  1  0  0  0  0
 29 65  1  6  0  0  0
 30 66  1  0  0  0  0
 31 67  1  1  0  0  0
 32 68  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 15 51  1  6  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 11 49  1  6  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  8 43  1  6  0  0  0
  5 41  1  0  0  0  0
  4 40  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  7 42  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    0.2075   -2.7628    6.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -2.2569    5.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -2.3785    6.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.6401    4.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.0311    4.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -0.3696    2.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1453    0.8258    3.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.0709    2.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2901    1.1242    2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.6454    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.3121   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3391    0.3191   -1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.1369   -2.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0849    0.0644   -2.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -0.4742   -3.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2497   -0.3652   -2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.0690   -1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.9303   -0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3104   -1.9695   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.0114    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -2.7164    1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8662   -3.2407    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -3.3428    2.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.0390    3.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -1.1902    1.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0284   -0.6105    1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.2887   -4.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6102   -0.2606   -5.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.2218   -4.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8388    1.0543   -6.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.6599   -3.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379    0.4540   -4.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.6416    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -1.2821    1.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6928   -2.7004    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -1.4574    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.1704    6.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -2.6694    7.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.8107    6.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -1.7167    4.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.9996    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    1.2919    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.8065    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.7773    3.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.3605    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    2.0583    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.8792    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.6090    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.2407   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.2042   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -1.5413   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.6865   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -0.8087   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.0489   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -3.9728   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -2.9781    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -2.8183   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -4.4341    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.9801    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -3.3559    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -0.7792    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.6497    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.3394   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    0.1656   -6.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.7952   -5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.0975   -6.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    1.7362   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    0.6317   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.3095   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    0.2709    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -3.2696    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -3.2772    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.6758    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.9606    3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -0.4951    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -2.0667    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 27 28  1  0
 29 30  1  0
 31 32  1  0
 33 11  1  0
 20 21  1  0
 21 22  1  6
 21 25  1  0
 25 26  1  0
 25 18  1  0
 33 34  1  0
 11 10  1  0
 10  8  1  0
  8  6  1  0
  6 34  1  0
 21 23  1  0
  6  5  1  0
 18 19  1  0
  5  4  2  0
 23 24  1  0
  4  2  1  0
 19 20  1  0
  2  1  1  0
 18 17  1  0
  2  3  2  0
 13 31  1  0
  6  7  1  1
 31 29  1  0
  8  9  1  0
 11 12  1  0
 29 27  1  0
 34 35  1  6
 27 15  1  0
 34 36  1  0
 17 16  1  0
 15 16  1  0
 13 12  1  0
 25 61  1  1
 18 54  1  1
 20 55  1  0
 20 56  1  0
 22 57  1  0
 26 62  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 13 50  1  6
 27 63  1  1
 28 64  1  0
 29 65  1  6
 30 66  1  0
 31 67  1  1
 32 68  1  0
 16 52  1  0
 16 53  1  0
 15 51  1  6
 33 69  1  0
 33 70  1  0
 11 49  1  6
 10 47  1  0
 10 48  1  0
  8 43  1  6
  5 41  1  0
  4 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 42  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
M  END


  Mrv1652306202119323D          

 76 78  0  0  0  0            999 V2000
    0.2075   -2.7628    6.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -2.2569    5.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -2.3785    6.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.6401    4.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.0311    4.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -0.3696    2.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1453    0.8258    3.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.0709    2.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2901    1.1242    2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.6454    0.6425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0894   -0.3121   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3391    0.3191   -1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.1369   -2.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0849    0.0644   -2.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -0.4742   -3.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2497   -0.3652   -2.4475 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2037   -1.0690   -1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.9303   -0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3104   -1.9695   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.0114    0.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0890   -2.7164    1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8662   -3.2407    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -3.3428    2.4433 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0482   -3.0390    3.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -1.1902    1.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0284   -0.6105    1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.2887   -4.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6102   -0.2606   -5.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.2218   -4.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8388    1.0543   -6.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.6599   -3.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379    0.4540   -4.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.6416    0.3874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2988   -1.2821    1.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6928   -2.7004    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -1.4574    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.1704    6.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -2.6694    7.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.8107    6.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -1.7167    4.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.9996    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    1.2919    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.8065    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.7773    3.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.3605    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    2.0583    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.8792    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.6090    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.2407   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.2042   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -1.5413   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.6865   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -0.8087   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.0489   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -3.9728   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -2.9781    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -2.8183   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -4.4341    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.9801    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -3.3559    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -0.7792    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.6497    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.3394   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    0.1656   -6.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.7952   -5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.0975   -6.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    1.7362   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    0.6317   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.3095   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    0.2709    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -3.2696    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -3.2772    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.6758    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.9606    3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -0.4951    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -2.0667    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 18  1  0  0  0  0
 33 34  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6 34  1  0  0  0  0
 21 23  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
  5  4  2  0  0  0  0
 23 24  1  0  0  0  0
  4  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
 18 17  1  0  0  0  0
  2  3  2  0  0  0  0
 13 31  1  0  0  0  0
  6  7  1  1  0  0  0
 31 29  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 29 27  1  0  0  0  0
 34 35  1  6  0  0  0
 27 15  1  0  0  0  0
 34 36  1  0  0  0  0
 17 16  1  0  0  0  0
 15 16  1  0  0  0  0
 13 12  1  0  0  0  0
 25 61  1  1  0  0  0
 18 54  1  1  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 57  1  0  0  0  0
 26 62  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 13 50  1  6  0  0  0
 27 63  1  1  0  0  0
 28 64  1  0  0  0  0
 29 65  1  6  0  0  0
 30 66  1  0  0  0  0
 31 67  1  1  0  0  0
 32 68  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 15 51  1  6  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 11 49  1  6  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
  8 43  1  6  0  0  0
  5 41  1  0  0  0  0
  4 40  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  7 42  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033544

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O12/c1-12-7-14(8-22(3,4)24(12,32)6-5-13(2)26)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-6,12,14-21,25,27-32H,7-11H2,1-4H3/b6-5+/t12-,14+,15-,16-,17+,18-,19+,20-,21-,23+,24-/m1/s1

> <INCHI_KEY>
CJUNXUOKDZNOLO-VOQLTWDASA-N

> <FORMULA>
C24H40O12

> <MOLECULAR_WEIGHT>
520.572

> <EXACT_MASS>
520.251976728

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.11580551023684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-[(1S,4S,6R)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.6346308313333355

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30698455857556

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.701337023103905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
123.28880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-[(1S,4S,6R)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    0.2075   -2.7628    6.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -2.2569    5.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -2.3785    6.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.6401    4.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.0311    4.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -0.3696    2.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1453    0.8258    3.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.0709    2.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2901    1.1242    2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.6454    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.3121   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3391    0.3191   -1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.1369   -2.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0849    0.0644   -2.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -0.4742   -3.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2497   -0.3652   -2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.0690   -1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.9303   -0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3104   -1.9695   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.0114    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -2.7164    1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8662   -3.2407    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -3.3428    2.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.0390    3.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -1.1902    1.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0284   -0.6105    1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.2887   -4.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6102   -0.2606   -5.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.2218   -4.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8388    1.0543   -6.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.6599   -3.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379    0.4540   -4.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.6416    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -1.2821    1.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6928   -2.7004    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -1.4574    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.1704    6.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -2.6694    7.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.8107    6.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -1.7167    4.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.9996    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    1.2919    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.8065    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.7773    3.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.3605    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    2.0583    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.8792    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.6090    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.2407   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.2042   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -1.5413   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.6865   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -0.8087   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.0489   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -3.9728   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -2.9781    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -2.8183   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -4.4341    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.9801    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -3.3559    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -0.7792    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.6497    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.3394   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    0.1656   -6.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.7952   -5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.0975   -6.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    1.7362   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    0.6317   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.3095   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    0.2709    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -3.2696    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -3.2772    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.6758    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.9606    3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -0.4951    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -2.0667    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 27 28  1  0
 29 30  1  0
 31 32  1  0
 33 11  1  0
 20 21  1  0
 21 22  1  6
 21 25  1  0
 25 26  1  0
 25 18  1  0
 33 34  1  0
 11 10  1  0
 10  8  1  0
  8  6  1  0
  6 34  1  0
 21 23  1  0
  6  5  1  0
 18 19  1  0
  5  4  2  0
 23 24  1  0
  4  2  1  0
 19 20  1  0
  2  1  1  0
 18 17  1  0
  2  3  2  0
 13 31  1  0
  6  7  1  1
 31 29  1  0
  8  9  1  0
 11 12  1  0
 29 27  1  0
 34 35  1  6
 27 15  1  0
 34 36  1  0
 17 16  1  0
 15 16  1  0
 13 12  1  0
 25 61  1  1
 18 54  1  1
 20 55  1  0
 20 56  1  0
 22 57  1  0
 26 62  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 13 50  1  6
 27 63  1  1
 28 64  1  0
 29 65  1  6
 30 66  1  0
 31 67  1  1
 32 68  1  0
 16 52  1  0
 16 53  1  0
 15 51  1  6
 33 69  1  0
 33 70  1  0
 11 49  1  6
 10 47  1  0
 10 48  1  0
  8 43  1  6
  5 41  1  0
  4 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 42  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.208  -2.763   6.440  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.118  -2.257   5.936  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.147  -2.378   6.595  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.125  -1.640   4.577  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.223  -1.031   4.099  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.412  -0.370   2.743  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.145   0.826   3.053  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.076   0.071   2.051  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.290   1.124   2.855  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.309   0.645   0.643  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.089  -0.312  -0.254  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.339   0.319  -1.519  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.432  -0.137  -2.534  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.085   0.064  -2.132  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.855  -0.474  -3.076  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.250  -0.365  -2.447  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.204  -1.069  -1.198  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.407  -0.930  -0.441  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.310  -1.970  -0.849  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.275  -3.011   0.147  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.089  -2.716   1.060  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.866  -3.241   0.487  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.223  -3.343   2.443  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.048  -3.039   3.205  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.054  -1.190   1.034  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.028  -0.611   1.904  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.739   0.289  -4.399  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.610  -0.261  -5.388  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.710   0.222  -4.904  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.839   1.054  -6.067  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.702   0.660  -3.821  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.038   0.454  -4.303  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.435  -0.642   0.387  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.299  -1.282   1.796  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.693  -2.700   1.642  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.737  -1.457   2.346  0.00  0.00           C+0
HETATM   37  H   UNK     0       1.031  -2.170   6.031  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.238  -2.669   7.529  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.329  -3.811   6.155  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.203  -1.717   4.016  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.105  -1.000   4.742  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.359   1.292   2.230  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.427  -0.807   1.934  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.038   0.777   3.860  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.654   1.361   2.352  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.853   2.058   2.953  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.341   0.879   0.184  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.833   1.609   0.694  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.524  -1.241  -0.400  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.634  -1.204  -2.699  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.636  -1.541  -3.218  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.490   0.687  -2.252  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.016  -0.809  -3.092  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.877   0.049  -0.585  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.184  -3.973  -0.368  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.229  -2.978   0.683  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.769  -2.818  -0.396  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.290  -4.434   2.375  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.098  -2.980   2.991  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.315  -3.356   2.636  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.069  -0.779   1.282  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.660  -0.650   2.806  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.024   1.339  -4.261  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.346   0.166  -6.229  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.943  -0.795  -5.244  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.801   1.097  -6.245  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.599   1.736  -3.636  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.619   0.632  -3.535  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.992  -1.310  -0.284  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.045   0.271   0.437  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.756  -3.270   2.576  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.235  -3.277   0.884  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.641  -2.676   1.344  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.744  -1.961   3.318  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.247  -0.495   2.461  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.343  -2.067   1.665  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41                                                  
CONECT    6    8   34    5    7                                             
CONECT    7    6   42                                                       
CONECT    8   10    6    9   43                                             
CONECT    9    8   44   45   46                                             
CONECT   10   11    8   47   48                                             
CONECT   11   33   10   12   49                                             
CONECT   12   11   13                                                       
CONECT   13   14   31   12   50                                             
CONECT   14   15   13                                                       
CONECT   15   14   27   16   51                                             
CONECT   16   17   15   52   53                                             
CONECT   17   18   16                                                       
CONECT   18   25   19   17   54                                             
CONECT   19   18   20                                                       
CONECT   20   21   19   55   56                                             
CONECT   21   20   22   25   23                                             
CONECT   22   21   57                                                       
CONECT   23   21   24   58   59                                             
CONECT   24   23   60                                                       
CONECT   25   21   26   18   61                                             
CONECT   26   25   62                                                       
CONECT   27   28   29   15   63                                             
CONECT   28   27   64                                                       
CONECT   29   30   31   27   65                                             
CONECT   30   29   66                                                       
CONECT   31   32   13   29   67                                             
CONECT   32   31   68                                                       
CONECT   33   11   34   69   70                                             
CONECT   34   33    6   35   36                                             
CONECT   35   34   71   72   73                                             
CONECT   36   34   74   75   76                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
    0.2075   -2.7628    6.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -2.2569    5.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -2.3785    6.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -1.6401    4.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225   -1.0311    4.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124   -0.3696    2.7432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1453    0.8258    3.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.0709    2.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2901    1.1242    2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    0.6454    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -0.3121   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3391    0.3191   -1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -0.1369   -2.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0849    0.0644   -2.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554   -0.4742   -3.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2497   -0.3652   -2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.0690   -1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -0.9303   -0.4414 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3104   -1.9695   -0.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -3.0114    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -2.7164    1.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8662   -3.2407    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234   -3.3428    2.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -3.0390    3.2052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0538   -1.1902    1.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0284   -0.6105    1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.2887   -4.3995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6102   -0.2606   -5.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7100    0.2218   -4.9036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8388    1.0543   -6.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    0.6599   -3.8215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0379    0.4540   -4.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.6416    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -1.2821    1.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6928   -2.7004    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -1.4574    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.1704    6.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379   -2.6694    7.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.8107    6.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -1.7167    4.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -0.9996    4.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    1.2919    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4273   -0.8065    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.7773    3.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    1.3605    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    2.0583    2.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410    0.8792    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.6090    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -1.2407   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -1.2042   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -1.5413   -3.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.6865   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156   -0.8087   -3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769    0.0489   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -3.9728   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2289   -2.9781    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -2.8183   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -4.4341    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977   -2.9801    2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3154   -3.3559    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -0.7792    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -0.6497    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237    1.3394   -4.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463    0.1656   -6.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.7952   -5.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.0975   -6.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    1.7362   -3.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    0.6317   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.3095   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    0.2709    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -3.2696    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -3.2772    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406   -2.6758    1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.9606    3.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2471   -0.4951    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3434   -2.0667    1.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 27 28  1  0
 29 30  1  0
 31 32  1  0
 33 11  1  0
 20 21  1  0
 21 22  1  6
 21 25  1  0
 25 26  1  0
 25 18  1  0
 33 34  1  0
 11 10  1  0
 10  8  1  0
  8  6  1  0
  6 34  1  0
 21 23  1  0
  6  5  1  0
 18 19  1  0
  5  4  2  0
 23 24  1  0
  4  2  1  0
 19 20  1  0
  2  1  1  0
 18 17  1  0
  2  3  2  0
 13 31  1  0
  6  7  1  1
 31 29  1  0
  8  9  1  0
 11 12  1  0
 29 27  1  0
 34 35  1  6
 27 15  1  0
 34 36  1  0
 17 16  1  0
 15 16  1  0
 13 12  1  0
 25 61  1  1
 18 54  1  1
 20 55  1  0
 20 56  1  0
 22 57  1  0
 26 62  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 13 50  1  6
 27 63  1  1
 28 64  1  0
 29 65  1  6
 30 66  1  0
 31 67  1  1
 32 68  1  0
 16 52  1  0
 16 53  1  0
 15 51  1  6
 33 69  1  0
 33 70  1  0
 11 49  1  6
 10 47  1  0
 10 48  1  0
  8 43  1  6
  5 41  1  0
  4 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 42  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₀O₁₂

Average Mass

520.5720 Da

Monoisotopic Mass

520.25198 Da

IUPAC Name

(3E)-4-[(1S,4S,6R)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

Traditional Name

(3E)-4-[(1S,4S,6R)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@](O[H])(C(\[H])=C(/[H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C24H40O12/c1-12-7-14(8-22(3,4)24(12,32)6-5-13(2)26)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-6,12,14-21,25,27-32H,7-11H2,1-4H3/b6-5+/t12-,14+,15-,16-,17+,18-,19+,20-,21-,23+,24-/m1/s1

InChI Key

CJUNXUOKDZNOLO-VOQLTWDASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Liriosma ovata	JEOL database	Picerno, P., et al, J. Nat. Prod. 71, 265 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.99	ALOGPS
logP	-1.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	123.29 m³·mol⁻¹	ChemAxon
Polarizability	53.12 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

Picerno, P., et al. (2008). Picerno, P., et al, J. Nat. Prod. 71, 265 (2008) . J. Nat. Prod..

Showing NP-Card for 3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+ (NP0033544)

MOL for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)

3D MOL for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)

3D SDF for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)

3D-SDF for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)

PDB for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)

3D PDB for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)

SMILES for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)

INCHI for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)

Structure for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)

3D Structure for NP0033544 (3alpha,6alpha-dihydroxymegastigman-7-en-9-one 3-O-beta-D-apiofuranosyl-(1+)