NP-MRD: Showing NP-Card for gemmacolide H (NP0036142)

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Record Information

Version

2.0

Created at

2021-06-20 19:23:40 UTC

Updated at

2021-06-30 00:07:38 UTC

NP-MRD ID

NP0036142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gemmacolide H

Provided By

JEOL Database JEOL Logo

Description

gemmacolide H is found in Dichotella gemmacea and Junceella juncea. gemmacolide H was first documented in 2011 (Li, C., et al.). (1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'R,14'S,16'R)-12',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecan]-10'-en-2'-yl acetate is a strongly basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121233D          

 76 79  0  0  0  0            999 V2000
   -2.5614   -0.5023   -2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.6790   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    0.9229   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.4344    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.5828    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9814   -1.5329    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -2.7217    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.5280    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -3.0966   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.0700    1.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7346    0.9052    2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.3321    2.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0165   -2.3172    1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -3.6255    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -4.4962    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -4.0400    3.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -1.0262    3.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6982   -0.2594    3.3510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5334   -1.1011    2.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.8633    3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -2.6270    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.9237    4.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.9153    2.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3313    2.3182    3.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3272    1.8120    2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.5604    1.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2601    1.6722    0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9417    2.4486    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    3.7965    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    4.4669    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    4.3761   -0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.1080   -1.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0885   -0.2748   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    1.1731   -1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8788    0.1088   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026    1.0338   -3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.7195   -3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    1.2970   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.8788   -2.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7038    1.8865   -2.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1901    2.3332   -4.2477 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.6843   -3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.3233   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.6495   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    0.7852    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.0901    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -3.0338    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946   -4.5194    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -3.6513    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.4326    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    1.8221    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    1.2163    3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -1.7476    3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -5.5242    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -4.1565    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -4.4745    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.4447    4.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -1.9707    4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.1139    4.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -3.2589    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -1.9310    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -3.2686    2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.4447    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    3.0927    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.2744    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.3562    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    4.2714    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    4.1097   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    5.5471    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.5877   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    2.1704   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9052   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.1990   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    0.2162   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    2.9307   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    2.7492   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0  0  0  0
 18 19  1  0  0  0  0
 10 26  1  0  0  0  0
 23 25  1  6  0  0  0
 24 25  1  0  0  0  0
 26 65  1  6  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
 17 12  1  0  0  0  0
 40 41  1  0  0  0  0
 39 38  1  0  0  0  0
  4  3  2  0  0  0  0
 32 33  1  1  0  0  0
 32 39  1  0  0  0  0
  5  6  1  0  0  0  0
 39 40  1  0  0  0  0
 27 28  1  0  0  0  0
 40  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  0  0  0  0
 20 22  2  0  0  0  0
 10  5  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 26 27  1  0  0  0  0
  7  9  2  0  0  0  0
 32 34  1  0  0  0  0
 20 21  1  0  0  0  0
 27 32  1  0  0  0  0
 14 16  2  0  0  0  0
 34 36  1  0  0  0  0
 10 11  1  1  0  0  0
  4  5  1  0  0  0  0
 34 35  1  0  0  0  0
 36 38  1  0  0  0  0
 28 29  1  0  0  0  0
 23 26  1  0  0  0  0
 29 31  2  0  0  0  0
 36 37  2  0  0  0  0
 29 30  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  1  0  0  0
 12 53  1  1  0  0  0
 27 66  1  1  0  0  0
  5 46  1  6  0  0  0
  4 45  1  0  0  0  0
 39 75  1  1  0  0  0
 40 76  1  1  0  0  0
  3 44  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 34 71  1  6  0  0  0
 33 70  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  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
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -2.5614   -0.5023   -2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.6790   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    0.9229   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.4344    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.5828    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9814   -1.5329    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -2.7217    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.5280    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -3.0966   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.0700    1.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7346    0.9052    2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.3321    2.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0165   -2.3172    1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -3.6255    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -4.4962    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -4.0400    3.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -1.0262    3.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.2594    3.3510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5334   -1.1011    2.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.8633    3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -2.6270    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.9237    4.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.9153    2.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3313    2.3182    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.8120    2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.5604    1.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2601    1.6722    0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9417    2.4486    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    3.7965    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    4.4669    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    4.3761   -0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.1080   -1.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0885   -0.2748   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    1.1731   -1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8788    0.1088   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026    1.0338   -3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.7195   -3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    1.2970   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.8788   -2.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7038    1.8865   -2.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1901    2.3332   -4.2477 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.6843   -3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.3233   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.6495   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    0.7852    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.0901    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -3.0338    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946   -4.5194    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -3.6513    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.4326    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    1.8221    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    1.2163    3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -1.7476    3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -5.5242    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -4.1565    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -4.4745    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.4447    4.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -1.9707    4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.1139    4.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -3.2589    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -1.9310    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -3.2686    2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.4447    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    3.0927    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.2744    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.3562    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    4.2714    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    4.1097   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    5.5471    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.5877   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    2.1704   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9052   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.1990   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    0.2162   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    2.9307   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    2.7492   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
 18 19  1  0
 10 26  1  0
 23 25  1  6
 24 25  1  0
 26 65  1  6
 17 18  1  0
 12 13  1  0
 17 12  1  0
 40 41  1  0
 39 38  1  0
  4  3  2  0
 32 33  1  1
 32 39  1  0
  5  6  1  0
 39 40  1  0
 27 28  1  0
 40  2  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
 18 23  1  0
 19 20  1  0
  2  1  2  0
 20 22  2  0
 10  5  1  0
 13 14  1  0
 23 24  1  0
 14 15  1  0
 26 27  1  0
  7  9  2  0
 32 34  1  0
 20 21  1  0
 27 32  1  0
 14 16  2  0
 34 36  1  0
 10 11  1  1
  4  5  1  0
 34 35  1  0
 36 38  1  0
 28 29  1  0
 23 26  1  0
 29 31  2  0
 36 37  2  0
 29 30  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 12 53  1  1
 27 66  1  1
  5 46  1  6
  4 45  1  0
 39 75  1  1
 40 76  1  1
  3 44  1  0
  1 42  1  0
  1 43  1  0
 24 63  1  0
 24 64  1  0
 34 71  1  6
 33 70  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 30 67  1  0
 30 68  1  0
 30 69  1  0
M  END


  Mrv1652306202121233D          

 76 79  0  0  0  0            999 V2000
   -2.5614   -0.5023   -2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.6790   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    0.9229   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.4344    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.5828    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9814   -1.5329    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -2.7217    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.5280    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -3.0966   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.0700    1.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7346    0.9052    2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.3321    2.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0165   -2.3172    1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -3.6255    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -4.4962    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -4.0400    3.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -1.0262    3.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6982   -0.2594    3.3510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5334   -1.1011    2.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.8633    3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -2.6270    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.9237    4.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.9153    2.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3313    2.3182    3.0854 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3272    1.8120    2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.5604    1.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2601    1.6722    0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9417    2.4486    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    3.7965    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    4.4669    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    4.3761   -0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.1080   -1.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0885   -0.2748   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    1.1731   -1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8788    0.1088   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026    1.0338   -3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.7195   -3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    1.2970   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.8788   -2.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7038    1.8865   -2.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1901    2.3332   -4.2477 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.6843   -3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.3233   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.6495   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    0.7852    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.0901    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -3.0338    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946   -4.5194    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -3.6513    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.4326    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    1.8221    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    1.2163    3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -1.7476    3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -5.5242    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -4.1565    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -4.4745    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.4447    4.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -1.9707    4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.1139    4.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -3.2589    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -1.9310    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -3.2686    2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.4447    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    3.0927    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.2744    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.3562    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    4.2714    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    4.1097   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    5.5471    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.5877   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    2.1704   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9052   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.1990   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    0.2162   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    2.9307   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    2.7492   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0  0  0  0
 18 19  1  0  0  0  0
 10 26  1  0  0  0  0
 23 25  1  6  0  0  0
 24 25  1  0  0  0  0
 26 65  1  6  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
 17 12  1  0  0  0  0
 40 41  1  0  0  0  0
 39 38  1  0  0  0  0
  4  3  2  0  0  0  0
 32 33  1  1  0  0  0
 32 39  1  0  0  0  0
  5  6  1  0  0  0  0
 39 40  1  0  0  0  0
 27 28  1  0  0  0  0
 40  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  2  0  0  0  0
 20 22  2  0  0  0  0
 10  5  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 26 27  1  0  0  0  0
  7  9  2  0  0  0  0
 32 34  1  0  0  0  0
 20 21  1  0  0  0  0
 27 32  1  0  0  0  0
 14 16  2  0  0  0  0
 34 36  1  0  0  0  0
 10 11  1  1  0  0  0
  4  5  1  0  0  0  0
 34 35  1  0  0  0  0
 36 38  1  0  0  0  0
 28 29  1  0  0  0  0
 23 26  1  0  0  0  0
 29 31  2  0  0  0  0
 36 37  2  0  0  0  0
 29 30  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  1  0  0  0
 12 53  1  1  0  0  0
 27 66  1  1  0  0  0
  5 46  1  6  0  0  0
  4 45  1  0  0  0  0
 39 75  1  1  0  0  0
 40 76  1  1  0  0  0
  3 44  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 34 71  1  6  0  0  0
 33 70  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  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
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H35ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h8-9,13,18-24,35H,1,10-11H2,2-7H3/b9-8-/t13-,18-,19-,20+,21-,22+,23-,24-,26-,27+,28-/m0/s1

> <INCHI_KEY>
SOPGXGVLWJRPKF-XBHVBOHCSA-N

> <FORMULA>
C28H35ClO12

> <MOLECULAR_WEIGHT>
599.03

> <EXACT_MASS>
598.1817043

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.07432319988436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'R,14'S,16'R)-12',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecan]-10'-en-2'-yl acetate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
0.5071787063333332

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.36752635914841

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9502439705084855

> <JCHEM_POLAR_SURFACE_AREA>
164.26

> <JCHEM_REFRACTIVITY>
137.79809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'R,14'S,16'R)-12',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecan]-10'-en-2'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -2.5614   -0.5023   -2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.6790   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    0.9229   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.4344    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.5828    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9814   -1.5329    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -2.7217    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.5280    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -3.0966   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.0700    1.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7346    0.9052    2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.3321    2.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0165   -2.3172    1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -3.6255    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -4.4962    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -4.0400    3.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -1.0262    3.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.2594    3.3510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5334   -1.1011    2.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.8633    3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -2.6270    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.9237    4.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.9153    2.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3313    2.3182    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.8120    2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.5604    1.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2601    1.6722    0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9417    2.4486    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    3.7965    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    4.4669    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    4.3761   -0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.1080   -1.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0885   -0.2748   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    1.1731   -1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8788    0.1088   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026    1.0338   -3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.7195   -3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    1.2970   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.8788   -2.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7038    1.8865   -2.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1901    2.3332   -4.2477 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -0.6843   -3.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -1.3233   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.6495   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    0.7852    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.0901    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626   -3.0338    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946   -4.5194    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193   -3.6513    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.4326    3.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0717    1.8221    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    1.2163    3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -1.7476    3.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -5.5242    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -4.1565    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -4.4745    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -0.4447    4.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -1.9707    4.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.1139    4.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -3.2589    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -1.9310    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -3.2686    2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.4447    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    3.0927    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.2744    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    2.3562    0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3255    4.2714    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    4.1097   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    5.5471    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.5877   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    2.1704   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -0.9052   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.1990   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839    0.2162   -1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    2.9307   -2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    2.7492   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
 18 19  1  0
 10 26  1  0
 23 25  1  6
 24 25  1  0
 26 65  1  6
 17 18  1  0
 12 13  1  0
 17 12  1  0
 40 41  1  0
 39 38  1  0
  4  3  2  0
 32 33  1  1
 32 39  1  0
  5  6  1  0
 39 40  1  0
 27 28  1  0
 40  2  1  0
  6  7  1  0
  2  3  1  0
  7  8  1  0
 18 23  1  0
 19 20  1  0
  2  1  2  0
 20 22  2  0
 10  5  1  0
 13 14  1  0
 23 24  1  0
 14 15  1  0
 26 27  1  0
  7  9  2  0
 32 34  1  0
 20 21  1  0
 27 32  1  0
 14 16  2  0
 34 36  1  0
 10 11  1  1
  4  5  1  0
 34 35  1  0
 36 38  1  0
 28 29  1  0
 23 26  1  0
 29 31  2  0
 36 37  2  0
 29 30  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 12 53  1  1
 27 66  1  1
  5 46  1  6
  4 45  1  0
 39 75  1  1
 40 76  1  1
  3 44  1  0
  1 42  1  0
  1 43  1  0
 24 63  1  0
 24 64  1  0
 34 71  1  6
 33 70  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 11 50  1  0
 11 51  1  0
 11 52  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 30 67  1  0
 30 68  1  0
 30 69  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      -2.561  -0.502  -2.733  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.495   0.679  -2.098  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.273   0.923  -0.899  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080   0.434   0.335  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.091  -0.583   0.863  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.981  -1.533   1.523  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.213  -2.722   0.902  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.188  -3.528   1.705  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.712  -3.097  -0.148  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.031  -0.070   1.944  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.735   0.905   2.929  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.568  -1.332   2.791  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.017  -2.317   1.886  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.275  -3.626   2.153  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.364  -4.496   1.116  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.926  -4.040   3.102  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.483  -1.026   3.875  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.698  -0.259   3.351  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.533  -1.101   2.536  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.440  -1.863   3.202  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.280  -2.627   2.225  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.563  -1.924   4.416  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.249   0.915   2.506  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.331   2.318   3.085  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.327   1.812   2.188  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.309   0.560   1.331  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.260   1.672   0.214  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.942   2.449   0.379  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.843   3.797   0.212  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.121   4.467   0.614  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.138   4.376  -0.226  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.471   1.108  -1.240  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.089  -0.275  -1.277  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.950   1.173  -1.684  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.879   0.109  -1.119  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.803   1.034  -3.182  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.677   0.720  -3.970  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.509   1.297  -3.544  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.165   1.879  -2.408  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.704   1.887  -2.571  0.00  0.00           C+0
HETATM   41 Cl   UNK     0      -2.190   2.333  -4.248  0.00  0.00          Cl+0
HETATM   42  H   UNK     0      -2.020  -0.684  -3.657  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.165  -1.323  -2.353  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.077   1.650  -1.034  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.789   0.785   1.086  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.565  -1.090   0.057  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.163  -3.034   1.705  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.295  -4.519   1.255  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.819  -3.651   2.726  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.615   0.433   3.380  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.072   1.822   2.442  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.093   1.216   3.757  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.440  -1.748   3.311  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.012  -5.524   1.240  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.080  -4.157   0.117  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.449  -4.474   1.234  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.013  -0.445   4.676  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.816  -1.971   4.322  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.282   0.114   4.202  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.643  -3.259   1.601  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.853  -1.931   1.607  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.978  -3.269   2.770  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.616   2.445   4.124  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.671   3.093   2.719  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.840  -0.274   0.862  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.098   2.356   0.367  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.325   4.271   1.669  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.943   4.110  -0.011  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.021   5.547   0.474  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.037  -0.588  -2.201  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.370   2.170  -1.500  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.542  -0.905  -1.358  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.971   0.199  -0.034  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.884   0.216  -1.542  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.154   2.931  -2.390  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.061   2.749  -1.999  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2   40    3    1                                                  
CONECT    3    4    2   44                                                  
CONECT    4    3    5   45                                                  
CONECT    5    6   10    4   46                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   47   48   49                                             
CONECT    9    7                                                            
CONECT   10   12   26    5   11                                             
CONECT   11   10   50   51   52                                             
CONECT   12   10   13   17   53                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   54   55   56                                             
CONECT   16   14                                                            
CONECT   17   18   12   57   58                                             
CONECT   18   19   17   23   59                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20   60   61   62                                             
CONECT   22   20                                                            
CONECT   23   25   18   24   26                                             
CONECT   24   25   23   63   64                                             
CONECT   25   23   24                                                       
CONECT   26   10   65   27   23                                             
CONECT   27   28   26   32   66                                             
CONECT   28   27   29                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29   67   68   69                                             
CONECT   31   29                                                            
CONECT   32   33   39   34   27                                             
CONECT   33   32   70                                                       
CONECT   34   32   36   35   71                                             
CONECT   35   34   72   73   74                                             
CONECT   36   34   38   37                                                  
CONECT   37   36                                                            
CONECT   38   39   36                                                       
CONECT   39   38   32   40   75                                             
CONECT   40   41   39    2   76                                             
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
   -2.5614   -0.5023   -2.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948    0.6790   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    0.9229   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    0.4344    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.5828    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9814   -1.5329    1.5228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -2.7217    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881   -3.5280    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -3.0966   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.0700    1.9435 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7346    0.9052    2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.3321    2.7910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0165   -2.3172    1.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -3.6255    2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639   -4.4962    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -4.0400    3.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828   -1.0262    3.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.2594    3.3510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5334   -1.1011    2.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.8633    3.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -2.6270    2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.9237    4.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.9153    2.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3313    2.3182    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272    1.8120    2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.5604    1.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2601    1.6722    0.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9417    2.4486    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    3.7965    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    4.4669    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    4.3761   -0.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    1.1080   -1.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0885   -0.2748   -1.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    1.1731   -1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8788    0.1088   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026    1.0338   -3.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.7195   -3.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    1.2970   -3.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.8788   -2.4081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7038    1.8865   -2.5708 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0795   -4.1565    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9775   -3.2686    2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    2.4447    4.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    3.0927    2.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.2744    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3255    4.2714    1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    4.1097   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    5.5471    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 69  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1's,2R,2's,3'r,4'r,7'r,8's,10'z,12's,13'r,14's,16'r)-12',14',16'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecan]-10'-en-2'-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₅ClO₁₂

Average Mass

599.0300 Da

Monoisotopic Mass

598.18170 Da

IUPAC Name

(1'S,2R,2'S,3'R,4'R,7'R,8'S,10'Z,12'S,13'R,14'S,16'R)-12',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecan]-10'-en-2'-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])\C([H])=C([H])/[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H35ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h8-9,13,18-24,35H,1,10-11H2,2-7H3/b9-8-/t13-,18-,19-,20+,21-,22+,23-,24-,26-,27+,28-/m0/s1

InChI Key

SOPGXGVLWJRPKF-XBHVBOHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Dichotella gemmacea	JEOL database	Li, C., et al, J. Nat. Prod. 74, 1658 (2011)
Junceella juncea	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.43	ALOGPS
logP	0.51	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	164.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	137.8 m³·mol⁻¹	ChemAxon
Polarizability	57.07 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

Not Available

Chemspider ID

65321541

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

Li, C., et al. (2011). Li, C., et al, J. Nat. Prod. 74, 1658 (2011). J. Nat. Prod..

Showing NP-Card for gemmacolide H (NP0036142)

MOL for NP0036142 (gemmacolide H)

3D MOL for NP0036142 (gemmacolide H)

3D SDF for NP0036142 (gemmacolide H)

3D-SDF for NP0036142 (gemmacolide H)

PDB for NP0036142 (gemmacolide H)

3D PDB for NP0036142 (gemmacolide H)

SMILES for NP0036142 (gemmacolide H)

INCHI for NP0036142 (gemmacolide H)

Structure for NP0036142 (gemmacolide H)

3D Structure for NP0036142 (gemmacolide H)