NP-MRD: Showing NP-Card for AzIII (NP0085573)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 06:05:09 UTC

Updated at

2022-04-29 06:05:09 UTC

NP-MRD ID

NP0085573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

AzIII

Description

AzIII is found in Vigna angularis .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208052D          

 79 87  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 10 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 36 40  1  0  0  0  0
  7 40  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  6  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 49 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 56 63  1  0  0  0  0
 63 64  1  1  0  0  0
 65 64  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 65 72  1  0  0  0  0
 67 73  2  0  0  0  0
 61 74  1  0  0  0  0
 61 75  1  0  0  0  0
 48 76  1  6  0  0  0
 41 77  1  1  0  0  0
 77 78  1  0  0  0  0
 41 79  1  6  0  0  0
M  END

     RDKit          3D

158166  0  0  0  0  0  0  0  0999 V2000
   10.2665   -0.1404    5.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7438   -0.8496    4.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0636   -0.8688    3.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9945   -0.2739    4.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016   -1.5827    2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6157   -2.1833    2.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5992   -1.5592    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1819   -1.5826    1.7571 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3668   -0.7403    1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4630   -1.3584    0.1898 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8494   -1.0932   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    0.2760   -1.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1973    1.3817   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160    0.3128   -3.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9622    0.3894   -1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006    0.1609   -0.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0214    0.1796   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    1.3293    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    1.5952    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    0.6244   -0.3104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8011    0.8987   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1867    1.1960    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436    2.2008   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    2.6128   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    1.4991   -1.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7709    1.6214   -0.4972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    2.1638   -0.9787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9391    3.5684   -0.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    4.2714   -1.5912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8518    5.6624   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102    6.0875   -0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4954    6.5195   -2.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154    3.5919   -1.8611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9215    2.8612   -3.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2955    2.6691   -0.7350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3314    3.4299    0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    1.5674   -0.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5781    0.4602   -1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070   -0.5620   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2778   -1.6559   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9998   -2.8526   -0.3638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2125   -4.0071    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -3.8595    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7972   -5.2507    0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7357   -3.0444   -1.6542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2112   -4.3317   -1.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8232   -2.0117   -1.7108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0088   -1.6059   -3.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5155   -0.8028   -0.9097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3885   -0.7893    0.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3434    0.1927    0.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1308    1.1267    1.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4190    0.6887    2.4103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1471    1.8454    3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8735    0.3055    2.5828 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1021   -0.0491    3.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1372   -0.8075    1.5878 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5312   -1.0153    1.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7515   -0.2972    0.2198 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5994    0.7966   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.1597   -1.7057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2650   -0.1199   -3.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -0.8671   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730   -0.7011    0.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -0.1163   -1.2087 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3844   -1.4702   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -1.7720   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -0.7661    0.0150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4124   -1.1536    1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -0.9902   -0.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3302   -1.6472   -1.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -2.0652    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   -2.2498    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -0.9981    0.4933 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0377   -0.5906    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9569   -1.5016    3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    0.1411    5.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2854   -0.9176    6.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9305    0.6579    5.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333   -0.7655    4.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8861   -0.6086    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9105   -2.4433    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8051   -2.6277    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -2.4634    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006   -1.8219   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9518   -1.1841   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7272    1.8677   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3587    2.1979   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490    1.0395   -0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913    1.1171   -3.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5343   -0.6485   -3.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9207    0.3956   -3.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    1.4610   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655   -0.1988   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428    1.0582    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    2.2276    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    1.4520    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    2.6439    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    0.7986   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701    2.1203    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149    0.4287    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    1.4895    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    2.0069   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    3.0506   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    3.3120   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    3.2928   -2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527    1.8148   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    2.2494   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    4.1939   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3109    6.2586   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7225    4.3426   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535    2.3206   -3.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2860    2.2729   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017    3.2097    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    1.3263    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -0.1729    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7965   -2.6849    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5696   -5.9672   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0061   -2.7617   -2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271   -4.6727   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8129   -2.4700   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9631   -1.7108   -3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8975    0.0736   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2293    0.7562   -0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8075   -0.1554    2.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0969    2.2033    3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4182    1.6025    4.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7659    2.7438    3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5482    1.1562    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9689    0.3497    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5885   -1.7270    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9708   -0.5295    0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9952   -1.0616   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6243    0.8712   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -1.2027   -3.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.4326   -3.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    0.2187   -3.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -0.6019   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0065   -1.8925   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -1.5781    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.0928   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -1.7234    0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -2.2030   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -2.7978   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304   -1.5817   -1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -0.6126    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -1.1457    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -2.2531    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -2.0841   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -2.6018   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -0.9977   -2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -3.0074    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -1.7786    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -2.9343   -0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511   -2.8571    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8776    0.0940    2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629   -0.2346    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457   -1.5374    2.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 12  1  0
 12 13  1  1
 12 14  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  2  1  1  0
  2 76  1  0
 10 74  1  0
 74 75  1  1
 74 73  1  0
 73 72  1  0
 72 70  1  0
 70 71  1  6
 70 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 41 42  1  0
 42 44  1  0
 42 43  2  0
 29 30  1  0
 30 32  1  0
 30 31  2  0
 25 61  1  0
 61 62  1  6
 61 63  1  0
 63 64  1  0
 61 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  1
 74 16  1  0
 68 70  1  0
 17 16  1  0
 68 20  1  0
 76  8  1  0
 65 21  1  0
 37 27  1  0
 49 39  1  0
 59 51  1  0
 16 95  1  1
 15 93  1  0
 15 94  1  0
 13 87  1  0
 13 88  1  0
 13 89  1  0
 14 90  1  0
 14 91  1  0
 14 92  1  0
 11 85  1  0
 11 86  1  0
 10 84  1  6
  8 83  1  6
  7 81  1  0
  7 82  1  0
  4 80  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
 75156  1  0
 75157  1  0
 75158  1  0
 73154  1  0
 73155  1  0
 72152  1  0
 72153  1  0
 71149  1  0
 71150  1  0
 71151  1  0
 18 96  1  0
 19 97  1  0
 19 98  1  0
 20 99  1  6
 22100  1  0
 22101  1  0
 22102  1  0
 23103  1  0
 23104  1  0
 24105  1  0
 24106  1  0
 25107  1  6
 27108  1  6
 29109  1  6
 33111  1  6
 34112  1  0
 35113  1  6
 36114  1  0
 37115  1  1
 39116  1  1
 41117  1  1
 45119  1  6
 46120  1  0
 47121  1  1
 48122  1  0
 49123  1  6
 51124  1  6
 53125  1  1
 54126  1  0
 54127  1  0
 54128  1  0
 55129  1  6
 56130  1  0
 57131  1  1
 58132  1  0
 59133  1  6
 60134  1  0
 44118  1  0
 32110  1  0
 62135  1  0
 62136  1  0
 62137  1  0
 63138  1  0
 63139  1  0
 64140  1  0
 65141  1  6
 66142  1  0
 66143  1  0
 67144  1  0
 67145  1  0
 69146  1  0
 69147  1  0
 69148  1  0
M  END


  Mrv1652304292208052D          

 79 87  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 10 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 36 40  1  0  0  0  0
  7 40  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  6  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 49 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 56 63  1  0  0  0  0
 63 64  1  1  0  0  0
 65 64  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 65 72  1  0  0  0  0
 67 73  2  0  0  0  0
 61 74  1  0  0  0  0
 61 75  1  0  0  0  0
 48 76  1  6  0  0  0
 41 77  1  1  0  0  0
 77 78  1  0  0  0  0
 41 79  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0085573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)C[C@@H](O[C@H]3CC(=O)C(O)=C(C)O3)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68)/t23-,25-,27+,28+,29-,30+,31-,33-,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,46-,47+,48-,50+,51-,52+,53+,54+/m0/s1

> <INCHI_KEY>
MISLOXVLNGPFID-USTFHRRUSA-N

> <FORMULA>
C54H82O22

> <MOLECULAR_WEIGHT>
1083.228

> <EXACT_MASS>
1082.52977428

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
112.83191166533672

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-{[(2R)-5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.9410015349999998

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5369350392472745

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9036226812072536

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7322776242328297

> <JCHEM_POLAR_SURFACE_AREA>
347.58000000000004

> <JCHEM_REFRACTIVITY>
261.64650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-{[(2R)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.894  -1.897   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      20.584  -3.231   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.044   4.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.274   6.105   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.274   8.772   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.584   7.438   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.354   8.772   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.354   6.105   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.894   6.105   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.584   4.771   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       8.264   2.104   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.826   3.437   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42   52                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   40                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   10   18   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22                                                       
CONECT   32    8   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36    7                                                       
CONECT   41    5   42   77   79                                             
CONECT   42   41    2   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   52                                             
CONECT   47   46                                                            
CONECT   48   46   49   54   76                                             
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    2   46   53                                             
CONECT   53   52                                                            
CONECT   54   48   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   63                                             
CONECT   57   56                                                            
CONECT   58   56   49   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   74   75                                             
CONECT   62   61   63                                                       
CONECT   63   62   56   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   72                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   73                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   65                                                       
CONECT   73   67                                                            
CONECT   74   61                                                            
CONECT   75   61                                                            
CONECT   76   48                                                            
CONECT   77   41   78                                                       
CONECT   78   77                                                            
CONECT   79   41                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₂O₂₂

Average Mass

1083.2280 Da

Monoisotopic Mass

1082.52977 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-{[(2R)-5-hydroxy-6-methyl-4-oxo-3,4-dihydro-2H-pyran-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-{[(2R)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)C[C@@H](O[C@H]3CC(=O)C(O)=C(C)O3)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)=O)C(O)=O)[C@](C)(CO)[C@]3([H])CC[C@@]12C

InChI Identifier

InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68)/t23-,25-,27+,28+,29-,30+,31-,33-,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,46-,47+,48-,50+,51-,52+,53+,54+/m0/s1

InChI Key

MISLOXVLNGPFID-USTFHRRUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vigna angularis	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	2.51	ALOGPS
logP	1.94	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	347.58 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	261.65 m³·mol⁻¹	ChemAxon
Polarizability	112.83 Å³	ChemAxon
Number of Rings	9	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

Not Available

Showing NP-Card for AzIII (NP0085573)

MOL for NP0085573 (AzIII)

3D MOL for NP0085573 (AzIII)

3D SDF for NP0085573 (AzIII)

3D-SDF for NP0085573 (AzIII)

PDB for NP0085573 (AzIII)

3D PDB for NP0085573 (AzIII)

SMILES for NP0085573 (AzIII)

INCHI for NP0085573 (AzIII)

Structure for NP0085573 (AzIII)

3D Structure for NP0085573 (AzIII)