NP-MRD: Showing NP-Card for balsaminol B (NP0034925)

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Record Information

Version

1.0

Created at

2021-06-20 18:30:53 UTC

Updated at

2021-06-30 00:05:37 UTC

NP-MRD ID

NP0034925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

balsaminol B

Provided By

JEOL Database JEOL Logo

Description

BALSAMINOL B belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. balsaminol B is found in Momordica balsamina and Momordica charantia. It was first documented in 2009 (Ramalhete, C., et al.). Based on a literature review very few articles have been published on BALSAMINOL B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120303D          

 87 90  0  0  0  0            999 V2000
    3.1518    3.2355   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    2.1815   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    1.0955   -1.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7095   -0.1403   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.9261   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.5289    0.8484 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9418   -0.7056    1.7633 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5668   -2.0931    1.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9411   -2.4335    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0403   -1.6038   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -2.3064   -0.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7100   -3.4160   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -2.5623   -2.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3336   -2.8044   -3.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.8980    1.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1173    1.9955    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.9154    2.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    0.4140    2.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0345    1.0910    1.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792    2.6299    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    0.6068    0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6685    1.0987    1.7951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4397    0.7516    3.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    0.4755    1.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2643    1.3646    1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3958    1.7988    2.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    2.5910    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    2.8108   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    4.1229   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139    1.8209   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.0290   -0.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3084    1.3041   -1.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6797    0.6981   -0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6867   -0.8337   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.3027   -0.2259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2867    3.6368   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    4.0365   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    2.8851   -3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.0289   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -0.4222   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -1.2680    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.5329    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.0290    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -2.8403    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -2.1140    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -3.4616    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965   -0.7007   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.3283   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -3.3908    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -4.4095   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.7174   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -3.4510   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -2.9531   -4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    1.9241    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    1.9303    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    3.0010    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    1.9389    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    0.3397    3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.6760    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.6234    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    3.1754    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    2.8324    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    3.1067    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -0.4896    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    2.1884    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.3829    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.2962    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.9098    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    0.1782    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -0.4548    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482    0.7551    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    2.3616    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    3.3850    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    4.8213   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7476    4.6047   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588    3.9598   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8453    2.1878   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    1.6826   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8027    0.8331   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    0.2249   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238    1.9254   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    2.3831   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    0.8671   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -1.4292    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.2569   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -1.0439   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.3871   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0  0  0  0
  4  3  1  0  0  0  0
  9 10  1  0  0  0  0
  3 35  1  0  0  0  0
 11 13  1  6  0  0  0
 15 35  1  0  0  0  0
 15 16  1  1  0  0  0
 11  5  1  0  0  0  0
  3  2  1  0  0  0  0
  6  7  1  0  0  0  0
 35 87  1  1  0  0  0
  6  5  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  1  0  0  0  0
 15 17  1  0  0  0  0
 22 24  1  0  0  0  0
 35 33  1  0  0  0  0
 24 25  1  0  0  0  0
 19 18  1  0  0  0  0
 25 27  1  0  0  0  0
 18 17  1  0  0  0  0
 27 28  2  3  0  0  0
 19 33  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  6 41  1  1  0  0  0
  8  7  1  0  0  0  0
 33 34  1  6  0  0  0
  9 11  1  0  0  0  0
 22 23  1  0  0  0  0
  6 15  1  0  0  0  0
 25 26  1  0  0  0  0
  5  4  2  0  0  0  0
 28 29  1  0  0  0  0
 33 32  1  0  0  0  0
 28 30  1  0  0  0  0
 32 31  1  0  0  0  0
 13 14  1  0  0  0  0
 31 21  1  0  0  0  0
  2  1  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  1  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  4 40  1  0  0  0  0
  3 39  1  6  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 21 64  1  6  0  0  0
 10 47  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 22 65  1  1  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  6  0  0  0
 27 73  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 34 84  1  0  0  0  0
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 34 86  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
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 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 14 53  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    3.1518    3.2355   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    2.1815   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    1.0955   -1.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7095   -0.1403   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.9261   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.5289    0.8484 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9418   -0.7056    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -2.0931    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -2.4335    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0403   -1.6038   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -2.3064   -0.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7100   -3.4160   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -2.5623   -2.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -2.8044   -3.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.8980    1.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1173    1.9955    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.9154    2.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.4140    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.0910    1.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792    2.6299    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    0.6068    0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6685    1.0987    1.7951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4397    0.7516    3.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    0.4755    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    1.3646    1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3958    1.7988    2.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    2.5910    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    2.8108   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    4.1229   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139    1.8209   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.0290   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    1.3041   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    0.6981   -0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6867   -0.8337   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.3027   -0.2259 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2867    3.6368   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    4.0365   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    2.8851   -3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.0289   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -0.4222   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -1.2680    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.5329    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.0290    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -2.8403    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -2.1140    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -3.4616    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965   -0.7007   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.3283   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -3.3908    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -4.4095   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.7174   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -3.4510   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -2.9531   -4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    1.9241    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    1.9303    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    3.0010    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    1.9389    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    0.3397    3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.6760    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.6234    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    3.1754    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    2.8324    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    3.1067    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -0.4896    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    2.1884    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.3829    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.2962    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.9098    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    0.1782    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -0.4548    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482    0.7551    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    2.3616    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    3.3850    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    4.8213   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7476    4.6047   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588    3.9598   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8453    2.1878   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    1.6826   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8027    0.8331   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    0.2249   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238    1.9254   -0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    2.3831   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    0.8671   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -1.4292    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.2569   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -1.0439   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.3871   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0
  4  3  1  0
  9 10  1  0
  3 35  1  0
 11 13  1  6
 15 35  1  0
 15 16  1  1
 11  5  1  0
  3  2  1  0
  6  7  1  0
 35 87  1  1
  6  5  1  0
 19 20  1  1
 21 22  1  0
 15 17  1  0
 22 24  1  0
 35 33  1  0
 24 25  1  0
 19 18  1  0
 25 27  1  0
 18 17  1  0
 27 28  2  3
 19 33  1  0
 11 12  1  0
  8  9  1  0
  6 41  1  1
  8  7  1  0
 33 34  1  6
  9 11  1  0
 22 23  1  0
  6 15  1  0
 25 26  1  0
  5  4  2  0
 28 29  1  0
 33 32  1  0
 28 30  1  0
 32 31  1  0
 13 14  1  0
 31 21  1  0
  2  1  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  1
  7 42  1  0
  7 43  1  0
  4 40  1  0
  3 39  1  6
 18 59  1  0
 18 60  1  0
 17 57  1  0
 17 58  1  0
 32 82  1  0
 32 83  1  0
 31 80  1  0
 31 81  1  0
 21 64  1  6
 10 47  1  0
 13 51  1  0
 13 52  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 22 65  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  6
 27 73  1  0
 12 48  1  0
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 23 66  1  0
 23 67  1  0
 23 68  1  0
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 29 74  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 14 53  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306202120303D          

 87 90  0  0  0  0            999 V2000
    3.1518    3.2355   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    2.1815   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    1.0955   -1.5704 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7095   -0.1403   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.9261   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.5289    0.8484 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9418   -0.7056    1.7633 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5668   -2.0931    1.6599 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9411   -2.4335    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0403   -1.6038   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -2.3064   -0.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7100   -3.4160   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -2.5623   -2.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3336   -2.8044   -3.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.8980    1.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1173    1.9955    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.9154    2.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7454    0.4140    2.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0345    1.0910    1.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792    2.6299    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    0.6068    0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6685    1.0987    1.7951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4397    0.7516    3.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2643    1.3646    1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3958    1.7988    2.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2345    2.5910    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    2.8108   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    4.1229   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139    1.8209   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.0290   -0.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3084    1.3041   -1.2066 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6797    0.6981   -0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6867   -0.8337   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2867    3.6368   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    4.0365   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    2.8851   -3.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.0289   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -0.4222   -2.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -1.2680    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -0.5329    2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161    0.0290    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -2.8403    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -2.1140    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -3.4616    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965   -0.7007   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.3283   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -3.3908    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -4.4095   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -1.7174   -2.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -3.4510   -2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -2.9531   -4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    1.9241    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    1.9303    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    3.0010    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    1.9389    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    0.3397    3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.6760    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.6234    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1441   -0.2962    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1821   -0.4548    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1882    2.3616    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    3.3850    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    4.8213   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7476    4.6047   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3588    3.9598   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8453    2.1878   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5089    1.6826   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8027    0.8331   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    0.2249   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1547    2.3831   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245    0.8671   -2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811   -1.4292    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -1.2569   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -1.0439   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.3871   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0  0  0  0
  4  3  1  0  0  0  0
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 15 35  1  0  0  0  0
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 11  5  1  0  0  0  0
  3  2  1  0  0  0  0
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 35 87  1  1  0  0  0
  6  5  1  0  0  0  0
 19 20  1  1  0  0  0
 21 22  1  0  0  0  0
 15 17  1  0  0  0  0
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 35 33  1  0  0  0  0
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 18 17  1  0  0  0  0
 27 28  2  3  0  0  0
 19 33  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  6 41  1  1  0  0  0
  8  7  1  0  0  0  0
 33 34  1  6  0  0  0
  9 11  1  0  0  0  0
 22 23  1  0  0  0  0
  6 15  1  0  0  0  0
 25 26  1  0  0  0  0
  5  4  2  0  0  0  0
 28 29  1  0  0  0  0
 33 32  1  0  0  0  0
 28 30  1  0  0  0  0
 32 31  1  0  0  0  0
 13 14  1  0  0  0  0
 31 21  1  0  0  0  0
  2  1  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  1  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  4 40  1  0  0  0  0
  3 39  1  6  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 21 64  1  6  0  0  0
 10 47  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 22 65  1  1  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  6  0  0  0
 27 73  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 26 72  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 14 53  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(C2=C([H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O4/c1-19(2)15-21(33)16-20(3)22-11-12-31(7)27-25(35-8)17-24-23(9-10-26(34)29(24,5)18-32)28(27,4)13-14-30(22,31)6/h15,17,20-23,25-27,32-34H,9-14,16,18H2,1-8H3/t20-,21+,22-,23-,25+,26+,27-,28+,29-,30-,31+/m1/s1

> <INCHI_KEY>
XIQPIAMRFKEZPL-IQOYCCEYSA-N

> <FORMULA>
C31H52O4

> <MOLECULAR_WEIGHT>
488.753

> <EXACT_MASS>
488.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
58.394297834937774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.7290172886666655

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.226832437023909

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.435980842565503

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3443728618816557

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
144.2912

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    3.1518    3.2355   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7095   -0.1403   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.9261   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.5289    0.8484 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9418   -0.7056    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -2.0931    1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -2.4335    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0403   -1.6038   -0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -2.3064   -0.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7100   -3.4160   -0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -2.5623   -2.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -2.8044   -3.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202    0.8980    1.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1173    1.9955    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1999    0.9154    2.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    0.4140    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.0910    1.1633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792    2.6299    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    0.6068    0.8917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6685    1.0987    1.7951 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4397    0.7516    3.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2643    1.3646    1.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3958    1.7988    2.8448 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9059    2.8108   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    4.1229   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8139    1.8209   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    1.0290   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    1.3041   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    0.6981   -0.1910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6867   -0.8337   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    1.3027   -0.2259 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8854    4.0365   -2.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4663   -2.1140    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3282   -3.3908    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7940   -2.9531   -4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    1.9241    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    1.9303    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    3.0010    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    1.9389    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191    0.3397    3.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -0.6760    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.6234    3.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    3.1754    0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5030    2.8324    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029    3.1067    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -0.4896    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    2.1884    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    1.3829    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.2962    3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386    0.9098    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    0.1782    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821   -0.4548    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1482    0.7551    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882    2.3616    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885    3.3850    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    4.8213   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9833    2.3871   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 19  1  0
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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       3.152   3.236  -2.572  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.764   2.182  -1.841  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.869   1.095  -1.570  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.709  -0.140  -1.628  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.054  -0.926  -0.591  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.701  -0.529   0.848  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.942  -0.706   1.763  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.567  -2.093   1.660  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.941  -2.434   0.219  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.040  -1.604  -0.179  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.754  -2.306  -0.781  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.710  -3.416  -0.498  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.344  -2.562  -2.208  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.334  -2.804  -3.187  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.020   0.898   1.020  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.117   1.996   1.179  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.200   0.915   2.361  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.745   0.414   2.300  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.035   1.091   1.163  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.079   2.630   1.444  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.495   0.607   0.892  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.668   1.099   1.795  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.440   0.752   3.272  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.019   0.476   1.327  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.264   1.365   1.498  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.396   1.799   2.845  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.234   2.591   0.627  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.906   2.811  -0.521  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.769   4.123  -1.249  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.814   1.821  -1.197  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.701   1.029  -0.601  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.308   1.304  -1.207  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.680   0.698  -0.191  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.687  -0.834  -0.498  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.126   1.303  -0.226  0.00  0.00           C+0
HETATM   36  H   UNK     0       2.287   3.637  -2.037  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.885   4.037  -2.697  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.851   2.885  -3.564  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.143   1.029  -2.390  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.968  -0.422  -2.644  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.975  -1.268   1.203  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.674  -0.533   2.811  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.716   0.029   1.516  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.877  -2.840   2.067  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.466  -2.114   2.287  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.324  -3.462   0.204  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.697  -0.701  -0.311  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.842  -3.328  -1.162  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.328  -3.391   0.526  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.147  -4.410  -0.653  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.955  -1.717  -2.547  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.987  -3.451  -2.194  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.794  -2.953  -4.031  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.623   1.924   2.148  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.883   1.930   0.400  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.683   3.001   1.135  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.182   1.939   2.757  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.719   0.340   3.135  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.729  -0.676   2.205  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.287   0.623   3.270  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.693   3.175   0.721  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.503   2.832   2.433  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.903   3.107   1.438  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.512  -0.490   0.950  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.735   2.188   1.714  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.666   1.383   3.714  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.144  -0.296   3.392  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.339   0.910   3.874  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.973   0.178   0.274  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.182  -0.455   1.888  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.148   0.755   1.288  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.188   2.362   2.879  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.588   3.385   1.002  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.106   4.821  -0.728  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.748   4.605  -1.347  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.359   3.960  -2.251  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.845   2.188  -1.185  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.509   1.683  -2.240  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.803   0.833  -0.731  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.199   0.225  -1.154  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.324   1.925  -0.696  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.155   2.383  -1.323  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.225   0.867  -2.208  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.181  -1.429   0.266  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.318  -1.257  -0.599  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.168  -1.044  -1.457  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.983   2.387  -0.156  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    4   35    2   39                                             
CONECT    4    3    5   40                                                  
CONECT    5   11    6    4                                                  
CONECT    6    7    5   41   15                                             
CONECT    7    6    8   42   43                                             
CONECT    8    9    7   44   45                                             
CONECT    9   10    8   11   46                                             
CONECT   10    9   47                                                       
CONECT   11   13    5   12    9                                             
CONECT   12   11   48   49   50                                             
CONECT   13   11   14   51   52                                             
CONECT   14   13   53                                                       
CONECT   15   35   16   17    6                                             
CONECT   16   15   54   55   56                                             
CONECT   17   15   18   57   58                                             
CONECT   18   19   17   59   60                                             
CONECT   19   21   20   18   33                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   31   64                                             
CONECT   22   21   24   23   65                                             
CONECT   23   22   66   67   68                                             
CONECT   24   22   25   69   70                                             
CONECT   25   24   27   26   71                                             
CONECT   26   25   72                                                       
CONECT   27   25   28   73                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   74   75   76                                             
CONECT   30   28   77   78   79                                             
CONECT   31   32   21   80   81                                             
CONECT   32   33   31   82   83                                             
CONECT   33   35   19   34   32                                             
CONECT   34   33   84   85   86                                             
CONECT   35    3   15   87   33                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
    3.1518    3.2355   -2.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    2.1815   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7095   -0.1403   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -0.9261   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -0.5289    0.8484 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9418   -0.7056    1.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9411   -2.4335    0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₄

Average Mass

488.7530 Da

Monoisotopic Mass

488.38656 Da

IUPAC Name

(1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

Traditional Name

(1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1(C2=C([H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]1([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H52O4/c1-19(2)15-21(33)16-20(3)22-11-12-31(7)27-25(35-8)17-24-23(9-10-26(34)29(24,5)18-32)28(27,4)13-14-30(22,31)6/h15,17,20-23,25-27,32-34H,9-14,16,18H2,1-8H3/t20-,21+,22-,23-,25+,26+,27-,28+,29-,30-,31+/m1/s1

InChI Key

XIQPIAMRFKEZPL-IQOYCCEYSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Momordica balsamina	JEOL database	Ramalhete, C., et al, J. Nat. Prod. 72, 2009 (2009)
Momordica charantia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
23-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-beta-hydroxysteroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.79	ALOGPS
logP	4.73	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.29 m³·mol⁻¹	ChemAxon
Polarizability	58.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

24676126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44607277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ramalhete, C., et al. (2009). Ramalhete, C., et al, J. Nat. Prod. 72, 2009 (2009). J. Nat. Prod..

Showing NP-Card for balsaminol B (NP0034925)

MOL for NP0034925 (balsaminol B)

3D MOL for NP0034925 (balsaminol B)

3D SDF for NP0034925 (balsaminol B)

3D-SDF for NP0034925 (balsaminol B)

PDB for NP0034925 (balsaminol B)

3D PDB for NP0034925 (balsaminol B)

SMILES for NP0034925 (balsaminol B)

INCHI for NP0034925 (balsaminol B)

Structure for NP0034925 (balsaminol B)

3D Structure for NP0034925 (balsaminol B)