NP-MRD: Showing NP-Card for withalongolide K (NP0036403)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:35:07 UTC

Updated at

2021-06-30 00:08:02 UTC

NP-MRD ID

NP0036403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

withalongolide K

Provided By

JEOL Database JEOL Logo

Description

Withalongolide K belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. withalongolide K is found in Physalis longifolia. withalongolide K was first documented in 2011 (Zhang, H., et al.). Based on a literature review very few articles have been published on withalongolide K.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121353D          

 89 94  0  0  0  0            999 V2000
    0.6072    3.9940   -5.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.8570   -4.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    2.8666   -2.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    4.0425   -2.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7494    4.3086   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    5.2937   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0676    6.5505   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    7.5615   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6608    8.8376   -0.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4850    8.5539   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.8024    1.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1334    8.7391    2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    6.4824    1.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6611    6.7011    2.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    5.4143    0.9594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3202    4.1684    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.6229   -2.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5368    0.3894   -3.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8444   -0.9584   -2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2876   -0.9830   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.2920   -1.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6528   -1.2796   -1.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -2.2756   -0.8741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4977   -2.6547    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7654   -3.9277    1.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1773   -4.0000    1.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4006   -5.3853    2.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6386   -5.3377    2.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -5.8305    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -6.9727    3.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -7.4104    4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -6.6899    4.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -5.5636    4.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.8650    4.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -5.1545    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -3.9974    2.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6930   -3.9802    1.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9415   -2.7742    0.6742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -2.6638   -0.4462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0888   -3.8221   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.5183   -4.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    1.6584   -4.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    1.7096   -5.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    4.4525   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    3.6356   -6.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    4.7761   -4.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.9420   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    3.7876   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    4.9361    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    7.2280    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    9.6320   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    9.2038   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    7.7930   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    8.2193    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    8.7089    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    6.1484    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    5.8077    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    5.6743    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    3.5182    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    1.6913   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.5732   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    0.3321   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -1.7320   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.0079   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.5604   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.4200   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.5063   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -0.2730   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -1.5778   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -1.8190   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.1470   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -1.8166    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.8012    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -3.2166    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -3.8287    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -6.1213    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -5.1091    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -7.5223    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -8.2891    5.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -6.9900    5.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -3.9239    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -3.0856    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -4.9181    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -3.9345    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -1.8593    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.8670    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -3.7940   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -3.7790   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -4.8081   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 25  1  0  0  0  0
 30 29  2  0  0  0  0
 35 33  2  0  0  0  0
 35 29  1  0  0  0  0
 18 17  1  0  0  0  0
 41 42  1  0  0  0  0
 42  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 17  1  0  0  0  0
 36 37  1  0  0  0  0
 42 43  2  0  0  0  0
 25 24  1  0  0  0  0
  3  4  1  0  0  0  0
 39 38  1  0  0  0  0
  2  1  1  0  0  0  0
 38 37  1  0  0  0  0
 34 33  1  0  0  0  0
 39 24  1  0  0  0  0
 39 40  1  6  0  0  0
 32 31  2  0  0  0  0
 19 20  1  0  0  0  0
 32 33  1  0  0  0  0
  4  5  1  0  0  0  0
 31 30  1  0  0  0  0
 35 36  1  0  0  0  0
 29 27  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 27 26  1  0  0  0  0
 21 19  1  0  0  0  0
 25 26  1  0  0  0  0
  6 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 41  1  0  0  0  0
 27 28  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 32 80  1  0  0  0  0
 31 79  1  0  0  0  0
 30 78  1  0  0  0  0
 27 76  1  6  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 36 82  1  1  0  0  0
 25 73  1  6  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 24 72  1  1  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 21 67  1  1  0  0  0
 19 63  1  6  0  0  0
 18 62  1  6  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 34 81  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 12 55  1  0  0  0  0
  6 49  1  1  0  0  0
 11 54  1  6  0  0  0
 13 56  1  1  0  0  0
 14 57  1  0  0  0  0
 15 58  1  6  0  0  0
 16 59  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  8 50  1  1  0  0  0
 10 53  1  0  0  0  0
 28 77  1  0  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
    0.6072    3.9940   -5.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.8570   -4.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    2.8666   -2.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    4.0425   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    4.3086   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    5.2937   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0676    6.5505   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    7.5615   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6608    8.8376   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    8.5539   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.8024    1.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1334    8.7391    2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    6.4824    1.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6611    6.7011    2.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    5.4143    0.9594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3202    4.1684    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.6229   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.3894   -3.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8444   -0.9584   -2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2876   -0.9830   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.2920   -1.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6528   -1.2796   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -2.2756   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -2.6547    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7654   -3.9277    1.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1773   -4.0000    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -5.3853    2.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6386   -5.3377    2.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -5.8305    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -6.9727    3.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -7.4104    4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -6.6899    4.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -5.5636    4.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.8650    4.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -5.1545    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -3.9974    2.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6930   -3.9802    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -2.7742    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -2.6638   -0.4462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0888   -3.8221   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.5183   -4.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    1.6584   -4.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    1.7096   -5.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    4.4525   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    3.6356   -6.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    4.7761   -4.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.9420   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    3.7876   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    4.9361    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    7.2280    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    9.6320   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    9.2038   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    7.7930   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    8.2193    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    8.7089    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    6.1484    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    5.8077    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    5.6743    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    3.5182    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    1.6913   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.5732   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    0.3321   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -1.7320   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.0079   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.5604   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.4200   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.5063   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -0.2730   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -1.5778   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -1.8190   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.1470   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -1.8166    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.8012    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -3.2166    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -3.8287    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -6.1213    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -5.1091    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -7.5223    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -8.2891    5.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -6.9900    5.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -3.9239    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -3.0856    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -4.9181    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -3.9345    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -1.8593    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.8670    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -3.7940   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -3.7790   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -4.8081   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 25  1  0
 30 29  2  0
 35 33  2  0
 35 29  1  0
 18 17  1  0
 41 42  1  0
 42  2  1  0
  2  3  2  0
  3 17  1  0
 36 37  1  0
 42 43  2  0
 25 24  1  0
  3  4  1  0
 39 38  1  0
  2  1  1  0
 38 37  1  0
 34 33  1  0
 39 24  1  0
 39 40  1  6
 32 31  2  0
 19 20  1  0
 32 33  1  0
  4  5  1  0
 31 30  1  0
 35 36  1  0
 29 27  1  0
 24 23  1  0
 23 22  1  0
 21 22  1  0
 21 39  1  0
 27 26  1  0
 21 19  1  0
 25 26  1  0
  6 15  1  0
 15 13  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
  7  6  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 19 18  1  0
  9 10  1  0
 18 41  1  0
 27 28  1  0
  8  9  1  0
  6  5  1  0
 32 80  1  0
 31 79  1  0
 30 78  1  0
 27 76  1  6
 26 74  1  0
 26 75  1  0
 36 82  1  1
 25 73  1  6
 38 85  1  0
 38 86  1  0
 37 83  1  0
 37 84  1  0
 24 72  1  1
 23 70  1  0
 23 71  1  0
 22 68  1  0
 22 69  1  0
 21 67  1  1
 19 63  1  6
 18 62  1  6
 17 60  1  0
 17 61  1  0
  4 47  1  0
  4 48  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 34 81  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 12 55  1  0
  6 49  1  1
 11 54  1  6
 13 56  1  1
 14 57  1  0
 15 58  1  6
 16 59  1  0
  9 51  1  0
  9 52  1  0
  8 50  1  1
 10 53  1  0
 28 77  1  0
M  END


  Mrv1652306202121353D          

 89 94  0  0  0  0            999 V2000
    0.6072    3.9940   -5.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.8570   -4.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    2.8666   -2.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    4.0425   -2.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7494    4.3086   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    5.2937   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0676    6.5505   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    7.5615   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6608    8.8376   -0.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4850    8.5539   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.8024    1.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1334    8.7391    2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    6.4824    1.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6611    6.7011    2.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    5.4143    0.9594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3202    4.1684    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.6229   -2.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5368    0.3894   -3.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8444   -0.9584   -2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2876   -0.9830   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.2920   -1.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6528   -1.2796   -1.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4555   -2.2756   -0.8741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4977   -2.6547    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7654   -3.9277    1.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1773   -4.0000    1.6140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4006   -5.3853    2.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6386   -5.3377    2.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -5.8305    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -6.9727    3.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -7.4104    4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -6.6899    4.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -5.5636    4.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.8650    4.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -5.1545    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -3.9974    2.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6930   -3.9802    1.6064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9415   -2.7742    0.6742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1077   -2.6638   -0.4462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0888   -3.8221   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.5183   -4.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    1.6584   -4.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    1.7096   -5.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    4.4525   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    3.6356   -6.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    4.7761   -4.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.9420   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    3.7876   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    4.9361    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    7.2280    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    9.6320   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    9.2038   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    7.7930   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    8.2193    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    8.7089    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    6.1484    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    5.8077    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    5.6743    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    3.5182    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    1.6913   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.5732   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    0.3321   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -1.7320   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.0079   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.5604   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.4200   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.5063   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -0.2730   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -1.5778   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -1.8190   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.1470   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -1.8166    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.8012    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -3.2166    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -3.8287    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -6.1213    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -5.1091    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -7.5223    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -8.2891    5.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -6.9900    5.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -3.9239    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -3.0856    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -4.9181    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -3.9345    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -1.8593    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.8670    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -3.7940   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -3.7790   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -4.8081   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 25  1  0  0  0  0
 30 29  2  0  0  0  0
 35 33  2  0  0  0  0
 35 29  1  0  0  0  0
 18 17  1  0  0  0  0
 41 42  1  0  0  0  0
 42  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 17  1  0  0  0  0
 36 37  1  0  0  0  0
 42 43  2  0  0  0  0
 25 24  1  0  0  0  0
  3  4  1  0  0  0  0
 39 38  1  0  0  0  0
  2  1  1  0  0  0  0
 38 37  1  0  0  0  0
 34 33  1  0  0  0  0
 39 24  1  0  0  0  0
 39 40  1  6  0  0  0
 32 31  2  0  0  0  0
 19 20  1  0  0  0  0
 32 33  1  0  0  0  0
  4  5  1  0  0  0  0
 31 30  1  0  0  0  0
 35 36  1  0  0  0  0
 29 27  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 27 26  1  0  0  0  0
 21 19  1  0  0  0  0
 25 26  1  0  0  0  0
  6 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 19 18  1  0  0  0  0
  9 10  1  0  0  0  0
 18 41  1  0  0  0  0
 27 28  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
 32 80  1  0  0  0  0
 31 79  1  0  0  0  0
 30 78  1  0  0  0  0
 27 76  1  6  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 36 82  1  1  0  0  0
 25 73  1  6  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 24 72  1  1  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 21 67  1  1  0  0  0
 19 63  1  6  0  0  0
 18 62  1  6  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
 34 81  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 12 55  1  0  0  0  0
  6 49  1  1  0  0  0
 11 54  1  6  0  0  0
 13 56  1  1  0  0  0
 14 57  1  0  0  0  0
 15 58  1  6  0  0  0
 16 59  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  8 50  1  1  0  0  0
 10 53  1  0  0  0  0
 28 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C4([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O10/c1-15-17(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)21-7-8-22-20-12-24(36)19-5-4-6-23(35)27(19)18(20)9-10-33(21,22)3/h4-6,16,18,20-22,24-26,28-30,32,34-39H,7-14H2,1-3H3/t16-,18-,20+,21+,22-,24-,25+,26+,28+,29-,30+,32+,33+/m0/s1

> <INCHI_KEY>
QYYMGJGFQVRKJA-RMHZGSCISA-N

> <FORMULA>
C33H46O10

> <MOLECULAR_WEIGHT>
602.721

> <EXACT_MASS>
602.309097681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.24991848558123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S)-1-[(1S,8S,10S,11S,14R,15S)-3,8-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]ethyl]-3-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.3963091903333344

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.210300255458064

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.829305174744354

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835523173056

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
155.693

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S)-1-[(1S,8S,10S,11S,14R,15S)-3,8-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]ethyl]-3-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
    0.6072    3.9940   -5.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.8570   -4.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    2.8666   -2.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    4.0425   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    4.3086   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    5.2937   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0676    6.5505   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    7.5615   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6608    8.8376   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    8.5539   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.8024    1.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1334    8.7391    2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    6.4824    1.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6611    6.7011    2.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    5.4143    0.9594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3202    4.1684    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.6229   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.3894   -3.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8444   -0.9584   -2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2876   -0.9830   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.2920   -1.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6528   -1.2796   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -2.2756   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -2.6547    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7654   -3.9277    1.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1773   -4.0000    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -5.3853    2.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6386   -5.3377    2.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -5.8305    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -6.9727    3.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -7.4104    4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -6.6899    4.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -5.5636    4.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.8650    4.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -5.1545    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -3.9974    2.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6930   -3.9802    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -2.7742    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -2.6638   -0.4462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0888   -3.8221   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.5183   -4.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    1.6584   -4.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    1.7096   -5.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    4.4525   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    3.6356   -6.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    4.7761   -4.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.9420   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    3.7876   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    4.9361    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    7.2280    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    9.6320   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    9.2038   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    7.7930   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    8.2193    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    8.7089    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    6.1484    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    5.8077    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    5.6743    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    3.5182    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    1.6913   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.5732   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    0.3321   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -1.7320   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.0079   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.5604   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.4200   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.5063   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -0.2730   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -1.5778   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -1.8190   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.1470   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -1.8166    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.8012    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -3.2166    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -3.8287    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -6.1213    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -5.1091    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -7.5223    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -8.2891    5.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -6.9900    5.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -3.9239    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -3.0856    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -4.9181    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -3.9345    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -1.8593    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.8670    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -3.7940   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -3.7790   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -4.8081   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 25  1  0
 30 29  2  0
 35 33  2  0
 35 29  1  0
 18 17  1  0
 41 42  1  0
 42  2  1  0
  2  3  2  0
  3 17  1  0
 36 37  1  0
 42 43  2  0
 25 24  1  0
  3  4  1  0
 39 38  1  0
  2  1  1  0
 38 37  1  0
 34 33  1  0
 39 24  1  0
 39 40  1  6
 32 31  2  0
 19 20  1  0
 32 33  1  0
  4  5  1  0
 31 30  1  0
 35 36  1  0
 29 27  1  0
 24 23  1  0
 23 22  1  0
 21 22  1  0
 21 39  1  0
 27 26  1  0
 21 19  1  0
 25 26  1  0
  6 15  1  0
 15 13  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
  7  6  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 19 18  1  0
  9 10  1  0
 18 41  1  0
 27 28  1  0
  8  9  1  0
  6  5  1  0
 32 80  1  0
 31 79  1  0
 30 78  1  0
 27 76  1  6
 26 74  1  0
 26 75  1  0
 36 82  1  1
 25 73  1  6
 38 85  1  0
 38 86  1  0
 37 83  1  0
 37 84  1  0
 24 72  1  1
 23 70  1  0
 23 71  1  0
 22 68  1  0
 22 69  1  0
 21 67  1  1
 19 63  1  6
 18 62  1  6
 17 60  1  0
 17 61  1  0
  4 47  1  0
  4 48  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 34 81  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 12 55  1  0
  6 49  1  1
 11 54  1  6
 13 56  1  1
 14 57  1  0
 15 58  1  6
 16 59  1  0
  9 51  1  0
  9 52  1  0
  8 50  1  1
 10 53  1  0
 28 77  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       0.607   3.994  -5.235  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.775   2.857  -4.267  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.444   2.867  -2.957  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.121   4.043  -2.204  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.749   4.309  -1.106  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.208   5.294  -0.219  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.068   6.551  -0.878  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.479   7.561  -0.005  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.661   8.838  -0.833  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.485   8.554  -1.967  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.443   7.802   1.197  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.133   8.739   2.108  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.695   6.482   1.930  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.661   6.701   2.969  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.190   5.414   0.959  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.320   4.168   1.663  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.646   1.623  -2.126  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.537   0.389  -3.018  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.844  -0.958  -2.298  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.288  -0.983  -1.774  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.191  -1.292  -1.187  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.653  -1.280  -1.723  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.455  -2.276  -0.874  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.498  -2.655   0.244  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.765  -3.928   1.049  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.177  -4.000   1.614  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.401  -5.385   2.215  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.639  -5.338   2.925  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.271  -5.830   3.125  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.488  -6.973   3.925  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.526  -7.410   4.827  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.350  -6.690   4.966  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.123  -5.564   4.175  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.009  -4.865   4.489  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.027  -5.154   3.178  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.735  -3.997   2.218  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.693  -3.980   1.606  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.942  -2.774   0.674  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.108  -2.664  -0.446  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.089  -3.822  -1.456  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.442   0.518  -4.132  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.439   1.658  -4.865  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.978   1.710  -5.965  0.00  0.00           O+0
HETATM   44  H   UNK     0       1.577   4.452  -5.455  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.172   3.636  -6.175  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.063   4.776  -4.872  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.198   4.942  -2.818  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.123   3.788  -1.839  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.769   4.936   0.135  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.473   7.228   0.323  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.139   9.632  -0.253  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.299   9.204  -1.213  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.064   7.793  -2.409  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.402   8.219   0.865  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.435   8.709   2.905  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.217   6.148   2.440  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.906   5.808   3.285  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.193   5.674   0.600  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.581   3.518   0.980  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.629   1.691  -1.647  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.113   1.573  -1.338  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.470   0.332  -3.451  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.789  -1.732  -3.076  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.620  -2.008  -1.593  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.991  -0.560  -2.499  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.386  -0.420  -0.841  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.118  -0.506  -0.422  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.079  -0.273  -1.643  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.706  -1.578  -2.776  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.374  -1.819  -0.492  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.743  -3.147  -1.473  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.526  -1.817   0.960  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.637  -4.801   0.397  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.337  -3.217   2.367  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.934  -3.829   0.839  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.506  -6.121   1.409  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.432  -5.109   3.848  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.426  -7.522   3.845  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.706  -8.289   5.440  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.389  -6.990   5.706  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.820  -3.924   4.343  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.846  -3.086   2.824  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.873  -4.918   1.067  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.465  -3.934   2.377  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.937  -1.859   1.281  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.951  -2.867   0.264  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.093  -3.794  -1.890  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.622  -3.779  -2.287  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.019  -4.808  -0.997  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2   42    3    1                                                  
CONECT    3    2   17    4                                                  
CONECT    4    3    5   47   48                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   49                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   50                                             
CONECT    9   10    8   51   52                                             
CONECT   10    9   53                                                       
CONECT   11   13    8   12   54                                             
CONECT   12   11   55                                                       
CONECT   13   15   11   14   56                                             
CONECT   14   13   57                                                       
CONECT   15    6   13   16   58                                             
CONECT   16   15   59                                                       
CONECT   17   18    3   60   61                                             
CONECT   18   17   19   41   62                                             
CONECT   19   20   21   18   63                                             
CONECT   20   19   64   65   66                                             
CONECT   21   22   39   19   67                                             
CONECT   22   23   21   68   69                                             
CONECT   23   24   22   70   71                                             
CONECT   24   25   39   23   72                                             
CONECT   25   36   24   26   73                                             
CONECT   26   27   25   74   75                                             
CONECT   27   29   26   28   76                                             
CONECT   28   27   77                                                       
CONECT   29   30   35   27                                                  
CONECT   30   29   31   78                                                  
CONECT   31   32   30   79                                                  
CONECT   32   31   33   80                                                  
CONECT   33   35   34   32                                                  
CONECT   34   33   81                                                       
CONECT   35   33   29   36                                                  
CONECT   36   25   37   35   82                                             
CONECT   37   36   38   83   84                                             
CONECT   38   39   37   85   86                                             
CONECT   39   38   24   40   21                                             
CONECT   40   39   87   88   89                                             
CONECT   41   42   18                                                       
CONECT   42   41    2   43                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  188    0
END

RDKit          3D

89 94  0  0  0  0  0  0  0  0999 V2000
    0.6072    3.9940   -5.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    2.8570   -4.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441    2.8666   -2.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205    4.0425   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    4.3086   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075    5.2937   -0.2191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0676    6.5505   -0.8782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    7.5615   -0.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6608    8.8376   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    8.5539   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    7.8024    1.1973 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1334    8.7391    2.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    6.4824    1.9297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6611    6.7011    2.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    5.4143    0.9594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3202    4.1684    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.6229   -2.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368    0.3894   -3.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8444   -0.9584   -2.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2876   -0.9830   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.2920   -1.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6528   -1.2796   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -2.2756   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -2.6547    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7654   -3.9277    1.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1773   -4.0000    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -5.3853    2.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6386   -5.3377    2.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -5.8305    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -6.9727    3.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262   -7.4104    4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   -6.6899    4.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -5.5636    4.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -4.8650    4.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -5.1545    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -3.9974    2.2184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6930   -3.9802    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -2.7742    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077   -2.6638   -0.4462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0888   -3.8221   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.5183   -4.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390    1.6584   -4.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    1.7096   -5.9647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    4.4525   -5.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724    3.6356   -6.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    4.7761   -4.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.9420   -2.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    3.7876   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    4.9361    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    7.2280    0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388    9.6320   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    9.2038   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    7.7930   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    8.2193    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    8.7089    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174    6.1484    2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    5.8077    3.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    5.6743    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5813    3.5182    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    1.6913   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129    1.5732   -1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    0.3321   -3.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -1.7320   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199   -2.0079   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913   -0.5604   -2.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.4200   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.5063   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -0.2730   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -1.5778   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743   -1.8190   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.1470   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259   -1.8166    0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -4.8012    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365   -3.2166    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -3.8287    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -6.1213    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -5.1091    3.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -7.5223    3.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -8.2891    5.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -6.9900    5.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -3.9239    4.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -3.0856    2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8726   -4.9181    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -3.9345    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366   -1.8593    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -2.8670    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -3.7940   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -3.7790   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191   -4.8081   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
 36 25  1  0
 30 29  2  0
 35 33  2  0
 35 29  1  0
 18 17  1  0
 41 42  1  0
 42  2  1  0
  2  3  2  0
  3 17  1  0
 36 37  1  0
 42 43  2  0
 25 24  1  0
  3  4  1  0
 39 38  1  0
  2  1  1  0
 38 37  1  0
 34 33  1  0
 39 24  1  0
 39 40  1  6
 32 31  2  0
 19 20  1  0
 32 33  1  0
  4  5  1  0
 31 30  1  0
 35 36  1  0
 29 27  1  0
 24 23  1  0
 23 22  1  0
 21 22  1  0
 21 39  1  0
 27 26  1  0
 21 19  1  0
 25 26  1  0
  6 15  1  0
 15 13  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
  7  6  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 19 18  1  0
  9 10  1  0
 18 41  1  0
 27 28  1  0
  8  9  1  0
  6  5  1  0
 32 80  1  0
 31 79  1  0
 30 78  1  0
 27 76  1  6
 26 74  1  0
 26 75  1  0
 36 82  1  1
 25 73  1  6
 38 85  1  0
 38 86  1  0
 37 83  1  0
 37 84  1  0
 24 72  1  1
 23 70  1  0
 23 71  1  0
 22 68  1  0
 22 69  1  0
 21 67  1  1
 19 63  1  6
 18 62  1  6
 17 60  1  0
 17 61  1  0
  4 47  1  0
  4 48  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 34 81  1  0
 40 87  1  0
 40 88  1  0
 40 89  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 12 55  1  0
  6 49  1  1
 11 54  1  6
 13 56  1  1
 14 57  1  0
 15 58  1  6
 16 59  1  0
  9 51  1  0
  9 52  1  0
  8 50  1  1
 10 53  1  0
 28 77  1  0
M  END

View in JSmol

Synonyms

Value	Source
28-O-beta-D-Glucopyranosyl-1,6alpha-dihydroxy-19-norwitha-1,3,5(10),24-tetraenolide	ChEBI
28-O-b-D-Glucopyranosyl-1,6a-dihydroxy-19-norwitha-1,3,5(10),24-tetraenolide	Generator
28-O-Β-D-glucopyranosyl-1,6α-dihydroxy-19-norwitha-1,3,5(10),24-tetraenolide	Generator

Chemical Formula

C₃₃H₄₆O₁₀

Average Mass

602.7210 Da

Monoisotopic Mass

602.30910 Da

IUPAC Name

(6R)-6-[(1S)-1-[(1S,8S,10S,11S,14R,15S)-3,8-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl]ethyl]-3-methyl-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5,6-dihydro-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=C([H])C([H])=C1[H])[C@@]([H])(O[H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C4([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

InChI Identifier

InChI=1S/C33H46O10/c1-15-17(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)21-7-8-22-20-12-24(36)19-5-4-6-23(35)27(19)18(20)9-10-33(21,22)3/h4-6,16,18,20-22,24-26,28-30,32,34-39H,7-14H2,1-3H3/t16-,18-,20+,21+,22-,24-,25+,26+,28+,29-,30+,32+,33+/m0/s1

InChI Key

QYYMGJGFQVRKJA-RMHZGSCISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Physalis longifolia	JEOL database	Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Steroid lactone
Pregnane-skeleton
1-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Phenanthrene
Glycosyl compound
O-glycosyl compound
Tetralin
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dihydropyranone
Monosaccharide
Oxane
Benzenoid
Pyran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:69115 )
monosaccharide derivative (CHEBI:69115 )
delta-lactone (CHEBI:69115 )
6alpha-hydroxy steroid (CHEBI:69115 )
steroid saponin (CHEBI:69115 )
1-hydroxy steroid (CHEBI:69115 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.85	ALOGPS
logP	2.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	155.69 m³·mol⁻¹	ChemAxon
Polarizability	66.25 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28489505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69115

Good Scents ID

Not Available

References

General References

Zhang, H., et al. (2011). Zhang, H., et al, J. Nat. Prod. 74, 2532 (2011). J. Nat. Prod..

Showing NP-Card for withalongolide K (NP0036403)

MOL for NP0036403 (withalongolide K)

3D MOL for NP0036403 (withalongolide K)

3D SDF for NP0036403 (withalongolide K)

3D-SDF for NP0036403 (withalongolide K)

PDB for NP0036403 (withalongolide K)

3D PDB for NP0036403 (withalongolide K)

SMILES for NP0036403 (withalongolide K)

INCHI for NP0036403 (withalongolide K)

Structure for NP0036403 (withalongolide K)

3D Structure for NP0036403 (withalongolide K)