NP-MRD: Showing NP-Card for norselic acid B (NP0034853)

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Record Information

Version

2.0

Created at

2021-06-20 18:27:49 UTC

Updated at

2021-06-30 00:05:30 UTC

NP-MRD ID

NP0034853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

norselic acid B

Provided By

JEOL Database JEOL Logo

Description

Norselic acid b is also known as norselate b. norselic acid B is found in Crella sp. norselic acid B was first documented in 2009 (Ma, W. S., et al.). Based on a literature review very few articles have been published on Norselic acid b.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306202120273D          

 77 80  0  0  0  0            999 V2000
    4.0036   -0.6587    4.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.4557    4.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.8647    5.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3738    3.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949    1.7986    3.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    2.6681    3.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5544    2.4679    3.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7161    2.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8417   -0.4599    1.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7913   -0.6094    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8545   -1.6278   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.0069   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541   -2.1362    0.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8500   -1.8588    0.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9196   -0.7206   -0.9819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1896    0.1324   -1.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4430   -0.7414   -1.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7030    0.0850   -1.4701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5236    1.0092   -2.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8277    1.7297   -3.0314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6451    2.5830   -4.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    2.9020   -4.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.0926   -4.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    2.8346   -3.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    1.9912   -2.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    2.9839   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.1103   -2.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6997    1.9085   -2.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5365    1.0183   -1.9591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3433    0.1238   -0.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3274    1.0468    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    2.0676    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.6148    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -0.9955    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.2708    5.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.8802    6.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.2063    6.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.8242    5.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.3004    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.2230    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    3.3414    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    1.9853    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338    3.4388    4.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    1.8680    4.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.4948    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.3792    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.3359    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.3880    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.3426   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -1.6901   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -1.3357   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -2.6286   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -1.3915   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.1931    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -3.1082   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -2.7507   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.5887    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.2125   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.7186   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.4456   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -1.3453   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -0.5980   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    0.6596   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    0.3547   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    2.3621   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    0.9872   -3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    3.7134   -5.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    3.2967   -4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    3.7040   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.4845   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    3.5783   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.4848   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    2.4668   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    2.6494   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    0.4012   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.6539   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.1625    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 12 30  1  0  0  0  0
 18 17  1  0  0  0  0
 21 22  2  0  0  0  0
 17 16  1  0  0  0  0
 25 26  1  1  0  0  0
 27 16  1  0  0  0  0
 16 59  1  1  0  0  0
 20 19  1  0  0  0  0
 30 31  1  1  0  0  0
 25 24  1  0  0  0  0
 12 10  1  0  0  0  0
 25 19  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 27 28  1  0  0  0  0
  8  4  1  0  0  0  0
 16 15  1  0  0  0  0
  4  2  1  0  0  0  0
 30 29  1  0  0  0  0
  2  1  2  3  0  0  0
 29 28  1  0  0  0  0
 10 11  1  0  0  0  0
 30 15  1  0  0  0  0
  4  6  1  0  0  0  0
 23 21  1  0  0  0  0
  4  5  1  6  0  0  0
 23 24  2  0  0  0  0
 27 72  1  6  0  0  0
 21 20  1  0  0  0  0
 15 58  1  6  0  0  0
 25 27  1  0  0  0  0
  2  3  1  0  0  0  0
 19 18  1  0  0  0  0
 31 32  2  0  0  0  0
 15 14  1  0  0  0  0
 31 33  1  0  0  0  0
 14 13  1  0  0  0  0
  6  7  1  0  0  0  0
 23 67  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 24 68  1  0  0  0  0
 19 64  1  6  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 12 53  1  6  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 10 49  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  5 39  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 33 77  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    4.0036   -0.6587    4.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.4557    4.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.8647    5.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3738    3.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949    1.7986    3.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    2.6681    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.4679    3.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7161    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.4599    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.6094    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8545   -1.6278   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.0069   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541   -2.1362    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -1.8588    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -0.7206   -0.9819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1896    0.1324   -1.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4430   -0.7414   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    0.0850   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    1.0092   -2.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8277    1.7297   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    2.5830   -4.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    2.9020   -4.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.0926   -4.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    2.8346   -3.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    1.9912   -2.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    2.9839   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.1103   -2.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6997    1.9085   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    1.0183   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    0.1238   -0.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3274    1.0468    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    2.0676    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.6148    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -0.9955    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.2708    5.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.8802    6.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.2063    6.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.8242    5.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.3004    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.2230    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    3.3414    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    1.9853    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338    3.4388    4.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    1.8680    4.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.4948    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.3792    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.3359    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.3880    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.3426   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -1.6901   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -1.3357   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -2.6286   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -1.3915   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.1931    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -3.1082   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -2.7507   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.5887    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.2125   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.7186   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.4456   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -1.3453   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -0.5980   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    0.6596   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    0.3547   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    2.3621   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    0.9872   -3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    3.7134   -5.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    3.2967   -4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    3.7040   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.4845   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    3.5783   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.4848   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    2.4668   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    2.6494   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    0.4012   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.6539   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.1625    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 30  1  0
 18 17  1  0
 21 22  2  0
 17 16  1  0
 25 26  1  1
 27 16  1  0
 16 59  1  1
 20 19  1  0
 30 31  1  1
 25 24  1  0
 12 10  1  0
 25 19  1  0
 10  9  1  0
  9  8  1  0
 27 28  1  0
  8  4  1  0
 16 15  1  0
  4  2  1  0
 30 29  1  0
  2  1  2  3
 29 28  1  0
 10 11  1  0
 30 15  1  0
  4  6  1  0
 23 21  1  0
  4  5  1  6
 23 24  2  0
 27 72  1  6
 21 20  1  0
 15 58  1  6
 25 27  1  0
  2  3  1  0
 19 18  1  0
 31 32  2  0
 15 14  1  0
 31 33  1  0
 14 13  1  0
  6  7  1  0
 23 67  1  0
 20 65  1  0
 20 66  1  0
 24 68  1  0
 19 64  1  6
 18 62  1  0
 18 63  1  0
 17 60  1  0
 17 61  1  0
 29 75  1  0
 29 76  1  0
 28 73  1  0
 28 74  1  0
 14 56  1  0
 14 57  1  0
 13 54  1  0
 13 55  1  0
 12 53  1  6
 26 69  1  0
 26 70  1  0
 26 71  1  0
 10 49  1  6
  9 47  1  0
  9 48  1  0
  8 45  1  0
  8 46  1  0
  1 34  1  0
  1 35  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
  6 40  1  0
  6 41  1  0
  5 39  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 33 77  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
M  END

  Mrv1652306202120273D          

 77 80  0  0  0  0            999 V2000
    4.0036   -0.6587    4.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.4557    4.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.8647    5.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3738    3.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949    1.7986    3.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    2.6681    3.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5544    2.4679    3.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7161    2.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8417   -0.4599    1.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7913   -0.6094    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8545   -1.6278   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.0069   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541   -2.1362    0.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8500   -1.8588    0.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9196   -0.7206   -0.9819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1896    0.1324   -1.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4430   -0.7414   -1.2305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7030    0.0850   -1.4701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5236    1.0092   -2.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8277    1.7297   -3.0314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6451    2.5830   -4.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    2.9020   -4.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.0926   -4.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    2.8346   -3.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    1.9912   -2.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    2.9839   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.1103   -2.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6997    1.9085   -2.2026 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5365    1.0183   -1.9591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3433    0.1238   -0.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3274    1.0468    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    2.0676    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.6148    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -0.9955    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.2708    5.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.8802    6.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.2063    6.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.8242    5.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.3004    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.2230    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    3.3414    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    1.9853    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338    3.4388    4.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    1.8680    4.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.4948    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.3792    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.3359    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.3880    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.3426   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -1.6901   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -1.3357   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -2.6286   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -1.3915   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.1931    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -3.1082   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -2.7507   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.5887    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.2125   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.7186   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.4456   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -1.3453   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -0.5980   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    0.6596   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    0.3547   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    2.3621   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    0.9872   -3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    3.7134   -5.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    3.2967   -4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    3.7040   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.4845   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    3.5783   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.4848   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    2.4668   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    2.6494   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    0.4012   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.6539   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.1625    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0  0  0  0
 12 30  1  0  0  0  0
 18 17  1  0  0  0  0
 21 22  2  0  0  0  0
 17 16  1  0  0  0  0
 25 26  1  1  0  0  0
 27 16  1  0  0  0  0
 16 59  1  1  0  0  0
 20 19  1  0  0  0  0
 30 31  1  1  0  0  0
 25 24  1  0  0  0  0
 12 10  1  0  0  0  0
 25 19  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 27 28  1  0  0  0  0
  8  4  1  0  0  0  0
 16 15  1  0  0  0  0
  4  2  1  0  0  0  0
 30 29  1  0  0  0  0
  2  1  2  3  0  0  0
 29 28  1  0  0  0  0
 10 11  1  0  0  0  0
 30 15  1  0  0  0  0
  4  6  1  0  0  0  0
 23 21  1  0  0  0  0
  4  5  1  6  0  0  0
 23 24  2  0  0  0  0
 27 72  1  6  0  0  0
 21 20  1  0  0  0  0
 15 58  1  6  0  0  0
 25 27  1  0  0  0  0
  2  3  1  0  0  0  0
 19 18  1  0  0  0  0
 31 32  2  0  0  0  0
 15 14  1  0  0  0  0
 31 33  1  0  0  0  0
 14 13  1  0  0  0  0
  6  7  1  0  0  0  0
 23 67  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 24 68  1  0  0  0  0
 19 64  1  6  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 12 53  1  6  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 10 49  1  6  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  5 39  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 33 77  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C(=O)C([H])=C([H])[C@]34C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@](O[H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h12,14,19-20,22-25,33H,2,6-11,13,15-17H2,1,3-5H3,(H,31,32)/t19-,20+,22-,23-,24+,25+,27+,28-,29+/m1/s1

> <INCHI_KEY>
KTOLWQCZNYCQTO-SHAFGOBASA-N

> <FORMULA>
C29H44O4

> <MOLECULAR_WEIGHT>
456.667

> <EXACT_MASS>
456.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.7395304004252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,7S,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-15-carboxylic acid

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
6.140127587666667

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.4127468525995

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.736797104812552

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8686253441771207

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
132.0041

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7S,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-15-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    4.0036   -0.6587    4.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.4557    4.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.8647    5.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3738    3.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949    1.7986    3.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    2.6681    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.4679    3.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7161    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.4599    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.6094    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8545   -1.6278   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.0069   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541   -2.1362    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -1.8588    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -0.7206   -0.9819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1896    0.1324   -1.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4430   -0.7414   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    0.0850   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    1.0092   -2.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8277    1.7297   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    2.5830   -4.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    2.9020   -4.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.0926   -4.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    2.8346   -3.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    1.9912   -2.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    2.9839   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.1103   -2.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6997    1.9085   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    1.0183   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    0.1238   -0.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3274    1.0468    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    2.0676    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.6148    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -0.9955    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.2708    5.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.8802    6.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.2063    6.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.8242    5.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.3004    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.2230    4.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729    3.3414    2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    1.9853    3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338    3.4388    4.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122    1.8680    4.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031    1.4948    1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    0.3792    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.3359    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -1.3880    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    0.3426   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -1.6901   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -1.3357   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313   -2.6286   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5858   -1.3915   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.1931    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -3.1082   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -2.7507   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.5887    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995   -1.2125   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034    0.7186   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -1.4456   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5847   -1.3453   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5433   -0.5980   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530    0.6596   -0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963    0.3547   -3.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1868    2.3621   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    0.9872   -3.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    3.7134   -5.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    3.2967   -4.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    3.7040   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    2.4845   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    3.5783   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    0.4848   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    2.4668   -3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    2.6494   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    0.4012   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242    1.6539   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.1625    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 30  1  0
 18 17  1  0
 21 22  2  0
 17 16  1  0
 25 26  1  1
 27 16  1  0
 16 59  1  1
 20 19  1  0
 30 31  1  1
 25 24  1  0
 12 10  1  0
 25 19  1  0
 10  9  1  0
  9  8  1  0
 27 28  1  0
  8  4  1  0
 16 15  1  0
  4  2  1  0
 30 29  1  0
  2  1  2  3
 29 28  1  0
 10 11  1  0
 30 15  1  0
  4  6  1  0
 23 21  1  0
  4  5  1  6
 23 24  2  0
 27 72  1  6
 21 20  1  0
 15 58  1  6
 25 27  1  0
  2  3  1  0
 19 18  1  0
 31 32  2  0
 15 14  1  0
 31 33  1  0
 14 13  1  0
  6  7  1  0
 23 67  1  0
 20 65  1  0
 20 66  1  0
 24 68  1  0
 19 64  1  6
 18 62  1  0
 18 63  1  0
 17 60  1  0
 17 61  1  0
 29 75  1  0
 29 76  1  0
 28 73  1  0
 28 74  1  0
 14 56  1  0
 14 57  1  0
 13 54  1  0
 13 55  1  0
 12 53  1  6
 26 69  1  0
 26 70  1  0
 26 71  1  0
 10 49  1  6
  9 47  1  0
  9 48  1  0
  8 45  1  0
  8 46  1  0
  1 34  1  0
  1 35  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
  6 40  1  0
  6 41  1  0
  5 39  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 33 77  1  0
  7 42  1  0
  7 43  1  0
  7 44  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       4.004  -0.659   4.696  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.258   0.456   4.574  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.362   0.865   5.721  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.262   1.374   3.348  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.895   1.799   3.144  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.073   2.668   3.618  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.554   2.468   3.908  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.729   0.716   2.012  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.842  -0.460   1.553  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.791  -0.609   0.012  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.854  -1.628  -0.424  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.402  -1.007  -0.560  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.654  -2.136   0.193  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.850  -1.859   0.030  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.920  -0.721  -0.982  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.190   0.132  -1.091  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.443  -0.741  -1.230  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.703   0.085  -1.470  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.524   1.009  -2.677  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.828   1.730  -3.031  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.645   2.583  -4.267  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.589   2.902  -4.986  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.288   3.093  -4.583  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.243   2.835  -3.781  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.318   1.991  -2.513  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.519   2.984  -1.343  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.029   1.110  -2.304  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.700   1.909  -2.203  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.537   1.018  -1.959  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.343   0.124  -0.719  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.327   1.047   0.509  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.994   2.068   0.633  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.411   0.615   1.544  0.00  0.00           O+0
HETATM   34  H   UNK     0       4.685  -0.996   3.923  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.963  -1.271   5.593  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.595   1.880   6.054  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.479   0.206   6.588  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.310   0.824   5.423  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.883   2.300   2.301  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.622   3.223   4.451  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.973   3.341   2.756  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.068   1.985   3.072  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.034   3.439   4.072  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.712   1.868   4.809  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.703   1.495   1.238  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.770   0.379   2.069  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.841  -0.336   1.964  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.213  -1.388   2.005  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.064   0.343  -0.460  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.910  -1.690  -1.516  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.845  -1.336  -0.060  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.631  -2.629  -0.040  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.586  -1.391  -1.576  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.899  -2.193   1.257  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.915  -3.108  -0.241  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.375  -2.751  -0.330  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.301  -1.589   0.989  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.800  -1.212  -1.963  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.303   0.719  -0.173  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.313  -1.446  -2.062  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.585  -1.345  -0.327  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.543  -0.598  -1.645  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.953   0.660  -0.571  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.296   0.355  -3.535  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.187   2.362  -2.214  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.604   0.987  -3.251  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.203   3.713  -5.467  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.294   3.297  -4.039  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.695   3.704  -1.279  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.590   2.485  -0.374  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.431   3.578  -1.463  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.927   0.485  -3.205  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.522   2.467  -3.127  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.766   2.649  -1.400  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.706   0.401  -2.851  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.424   1.654  -1.856  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.121   1.163   2.311  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    8    2    6    5                                             
CONECT    5    4   39                                                       
CONECT    6    4    7   40   41                                             
CONECT    7    6   42   43   44                                             
CONECT    8    9    4   45   46                                             
CONECT    9   10    8   47   48                                             
CONECT   10   12    9   11   49                                             
CONECT   11   10   50   51   52                                             
CONECT   12   13   30   10   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   15   13   56   57                                             
CONECT   15   16   30   58   14                                             
CONECT   16   17   27   59   15                                             
CONECT   17   18   16   60   61                                             
CONECT   18   17   19   62   63                                             
CONECT   19   20   25   18   64                                             
CONECT   20   19   21   65   66                                             
CONECT   21   22   23   20                                                  
CONECT   22   21                                                            
CONECT   23   21   24   67                                                  
CONECT   24   25   23   68                                                  
CONECT   25   26   24   19   27                                             
CONECT   26   25   69   70   71                                             
CONECT   27   16   28   72   25                                             
CONECT   28   27   29   73   74                                             
CONECT   29   30   28   75   76                                             
CONECT   30   12   31   29   15                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   77                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   33                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
    4.0036   -0.6587    4.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.4557    4.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.8647    5.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    1.3738    3.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8949    1.7986    3.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731    2.6681    3.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.4679    3.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.7161    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.4599    1.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -0.6094    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8545   -1.6278   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -1.0069   -0.5598 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6541   -2.1362    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500   -1.8588    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196   -0.7206   -0.9819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1896    0.1324   -1.0910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4430   -0.7414   -1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030    0.0850   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236    1.0092   -2.6771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8277    1.7297   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    2.5830   -4.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    2.9020   -4.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    3.0926   -4.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    2.8346   -3.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    1.9912   -2.5128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5186    2.9839   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    1.1103   -2.3037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6997    1.9085   -2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    1.0183   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    0.1238   -0.7190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3274    1.0468    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9944    2.0676    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.6148    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853   -0.9955    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -1.2708    5.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953    1.8802    6.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.2063    6.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
Norselate b	Generator

Chemical Formula

C₂₉H₄₄O₄

Average Mass

456.6670 Da

Monoisotopic Mass

456.32396 Da

IUPAC Name

(1S,2R,7S,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-15-carboxylic acid

Traditional Name

(1S,2R,7S,10R,11S,14R,15S)-14-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-ene-15-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C(=O)C([H])=C([H])[C@]34C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@](O[H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H44O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h12,14,19-20,22-25,33H,2,6-11,13,15-17H2,1,3-5H3,(H,31,32)/t19-,20+,22-,23-,24+,25+,27+,28-,29+/m1/s1

InChI Key

KTOLWQCZNYCQTO-SHAFGOBASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Crella sp.	JEOL database	Ma, W. S., et al, J. Nat. Prod. 72, 1842 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.25	ALOGPS
logP	6.14	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	132 m³·mol⁻¹	ChemAxon
Polarizability	53.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

C00048024

Chemspider ID

25052643

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

Not Available

Good Scents ID

Not Available

References

General References

Ma, W. S., et al. (2009). Ma, W. S., et al, J. Nat. Prod. 72, 1842 (2009). J. Nat. Prod..

Showing NP-Card for norselic acid B (NP0034853)

MOL for NP0034853 (norselic acid B)

3D MOL for NP0034853 (norselic acid B)

3D SDF for NP0034853 (norselic acid B)

3D-SDF for NP0034853 (norselic acid B)

PDB for NP0034853 (norselic acid B)

3D PDB for NP0034853 (norselic acid B)

SMILES for NP0034853 (norselic acid B)

INCHI for NP0034853 (norselic acid B)

Structure for NP0034853 (norselic acid B)

3D Structure for NP0034853 (norselic acid B)