NP-MRD: Showing NP-Card for Atomaric acid (NP0026245)

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Record Information

Version

2.0

Created at

2021-06-19 18:09:38 UTC

Updated at

2021-06-29 23:51:40 UTC

NP-MRD ID

NP0026245

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Atomaric acid

Provided By

JEOL Database JEOL Logo

Description

Atomaric acid is also known as atomarate. Atomaric acid is found in Stypopodium zonale and Taonia atomaria. Atomaric acid was first documented in 2002 (PMID: 12444716). Based on a literature review a small amount of articles have been published on atomaric acid (PMID: 27618071) (PMID: 21986522) (PMID: 17713872).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120093D          

 74 76  0  0  0  0            999 V2000
    3.4642    1.7565    6.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    0.3897    6.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -0.4077    5.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7465    5.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.6863    4.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -4.1127    4.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.2505    3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -3.1225    2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.9072    3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -0.4428    2.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1017   -0.3052    2.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4244   -1.5764    2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.9653    3.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4039    2.2734    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.2099    2.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3344    1.4526    1.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0011    0.3026    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0115   -0.8434    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.8675   -0.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3506    1.5158   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2573    0.9447   -2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    2.2241   -4.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5214    0.8847   -2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    2.3632   -3.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.1963   -3.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.2275   -1.5926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2146   -1.3474   -0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4943   -0.1516    0.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7838    0.0043    4.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    2.2443    7.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.8577    6.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    2.2624    5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -2.0519    6.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -4.2534    5.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6468   -4.4155    4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -4.0097    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.1434    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    0.4953    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.4894    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -1.5991    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -1.6500    3.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    0.7830    4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    2.2502    2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.5031    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    3.1206    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.3763    3.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9108    2.3978    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -0.5216    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9981   -1.1650    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    1.9298   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -0.2481   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    1.2202   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    2.5974   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.0927   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    2.1196   -4.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    2.5204   -4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    2.8186   -3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    2.9195   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.0594   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -0.7705   -4.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    0.7915   -4.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -1.7802   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -1.7380   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.4133   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -2.3002    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.6805    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.0414    4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 17 16  1  0  0  0  0
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  7  5  2  0  0  0  0
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  5  4  1  0  0  0  0
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  4  3  2  0  0  0  0
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  2  1  1  0  0  0  0
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 10 41  1  0  0  0  0
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 18 54  1  0  0  0  0
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 18 56  1  0  0  0  0
 12 43  1  0  0  0  0
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 12 45  1  0  0  0  0
  4 36  1  0  0  0  0
 32 74  1  0  0  0  0
  8 40  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.4642    1.7565    6.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    0.3897    6.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -0.4077    5.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7465    5.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.6863    4.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -4.1127    4.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.2505    3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -3.1225    2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.9072    3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -0.4428    2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.3052    2.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4244   -1.5764    2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.9653    3.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4039    2.2734    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.2099    2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    1.4526    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.3026    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0115   -0.8434    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.8675   -0.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6359    0.7980   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    1.5483   -2.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506    1.5158   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5960    2.2241   -4.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 46  1  1
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 10 41  1  0
 10 42  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
  4 36  1  0
 32 74  1  0
  8 40  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652306192120093D          

 74 76  0  0  0  0            999 V2000
    3.4642    1.7565    6.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    0.3897    6.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -0.4077    5.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7465    5.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.6863    4.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -4.1127    4.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.2505    3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -3.1225    2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.9072    3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -0.4428    2.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1017   -0.3052    2.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4244   -1.5764    2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.9653    3.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4039    2.2734    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.2099    2.9853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3344    1.4526    1.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0011    0.3026    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0115   -0.8434    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.8675   -0.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6359    0.7980   -1.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8932    1.5483   -2.7527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3506    1.5158   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2573    0.9447   -2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    2.2241   -4.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.2236   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    0.8847   -2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    2.3632   -3.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.1963   -3.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.2275   -1.5926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2146   -1.3474   -0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4943   -0.1516    0.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7838    0.0043    4.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    2.2443    7.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.8577    6.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    2.2624    5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -2.0519    6.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -4.2534    5.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -4.7725    4.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -4.4155    4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -4.0097    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.1434    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    0.4953    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.4894    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -1.5991    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -1.6500    3.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    0.7830    4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    2.2502    2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.5031    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    3.1206    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.3763    3.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    2.0850    3.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    1.6204    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.3978    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -0.5216    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.7323    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -1.1650    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    1.9298   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -0.2481   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    1.2202   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    2.5974   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.0927   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    2.1196   -4.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    2.5204   -4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    2.8186   -3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    2.9195   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.0594   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -0.7705   -4.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    0.7915   -4.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -1.7802   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -1.7380   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.4133   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -2.3002    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.6805    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.0414    4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 17 16  1  0  0  0  0
 26 28  1  0  0  0  0
 31 11  1  0  0  0  0
 11 10  1  6  0  0  0
 11 13  1  0  0  0  0
 31 73  1  6  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 19 57  1  1  0  0  0
 17 31  1  0  0  0  0
 17 18  1  1  0  0  0
 19 20  1  0  0  0  0
 11 12  1  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
  9  7  1  0  0  0  0
 19 17  1  0  0  0  0
  7  5  2  0  0  0  0
 21 22  1  0  0  0  0
  5  4  1  0  0  0  0
 25 29  1  0  0  0  0
  4  3  2  0  0  0  0
 22 24  1  0  0  0  0
  3 32  1  0  0  0  0
 32  9  2  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
 22 23  2  0  0  0  0
  5  6  1  0  0  0  0
 31 30  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  2  3  0  0  0
  2  1  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 13 46  1  1  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 20 58  1  0  0  0  0
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 21 60  1  0  0  0  0
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 24 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
  4 36  1  0  0  0  0
 32 74  1  0  0  0  0
  8 40  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C3=C([H])C(OC([H])([H])[H])=C([H])C(=C3O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(29)30)13-12-19(4)28(24,6)16-20-15-21(32-7)14-18(3)26(20)31/h14-15,19,23-24,31H,8-13,16H2,1-7H3,(H,29,30)/t19-,23+,24-,27-,28-/m0/s1

> <INCHI_KEY>
OZFVNSYPXRUABC-ABYCQCASSA-N

> <FORMULA>
C28H42O4

> <MOLECULAR_WEIGHT>
442.64

> <EXACT_MASS>
442.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.475224075217284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-decahydronaphthalen-1-yl]propanoic acid

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
6.896835695333335

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.56902408816385

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.865336592976854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81063176183171

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
130.02929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1H-naphthalen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.4642    1.7565    6.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8521    0.3897    6.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   -0.4077    5.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.7465    5.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.6863    4.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -4.1127    4.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -2.2505    3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -3.1225    2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -0.9072    3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -0.4428    2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.3052    2.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4244   -1.5764    2.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.9653    3.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4039    2.2734    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.2099    2.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    1.4526    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.3026    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0115   -0.8434    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    0.8675   -0.9280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6359    0.7980   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    1.5483   -2.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506    1.5158   -3.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2573    0.9447   -2.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    2.2241   -4.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.2236   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214    0.8847   -2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    2.3632   -3.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495    0.1963   -3.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9116   -1.2275   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -1.3474   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -0.1516    0.7289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7838    0.0043    4.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    2.2443    7.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    1.8577    6.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    2.2624    5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -2.0519    6.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -4.2534    5.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -4.7725    4.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -4.4155    4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -4.0097    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9315   -1.1434    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262    0.4953    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.4894    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026   -1.5991    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -1.6500    3.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    0.7830    4.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    2.2502    2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939    2.5031    1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    3.1206    3.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.3763    3.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    2.0850    3.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    1.6204    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    2.3978    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458   -0.5216    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538   -1.7323    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -1.1650    1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    1.9298   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364   -0.2481   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    1.2202   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    2.5974   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.0927   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    2.1196   -4.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    2.5204   -4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    2.8186   -3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    2.9195   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0715   -0.7705   -4.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8570   -1.7802   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -1.7380   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.4133   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -2.3002    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.6805    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.0414    4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
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  1 35  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.464   1.757   6.475  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.852   0.390   6.535  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.478  -0.408   5.487  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.746   5.615  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.541  -2.686   4.622  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.970  -4.113   4.813  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.840  -2.251   3.487  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.512  -3.123   2.483  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.445  -0.907   3.336  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.680  -0.443   2.102  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.102  -0.305   2.199  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.424  -1.576   2.913  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.309   0.965   3.038  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.404   2.273   2.633  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.830   1.210   2.985  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.334   1.453   1.564  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.001   0.303   0.574  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.011  -0.843   0.868  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.176   0.868  -0.928  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.636   0.798  -1.444  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.893   1.548  -2.753  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.351   1.516  -3.127  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.257   0.945  -2.547  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.596   2.224  -4.248  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.186   0.224  -1.921  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.521   0.885  -2.905  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.628   2.363  -3.193  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.450   0.196  -3.839  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.912  -1.228  -1.593  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.215  -1.347  -0.227  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.494  -0.152   0.729  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.784   0.004   4.349  0.00  0.00           C+0
HETATM   33  H   UNK     0       3.818   2.244   7.388  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.374   1.858   6.444  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.934   2.262   5.625  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.392  -2.052   6.508  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.501  -4.253   5.760  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.096  -4.773   4.825  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.647  -4.415   4.008  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.833  -4.010   2.701  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.932  -1.143   1.301  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.126   0.495   1.750  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.136  -2.489   2.384  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.503  -1.599   3.034  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.030  -1.650   3.933  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.054   0.783   4.090  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.473   2.250   2.846  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.294   2.503   1.570  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.002   3.121   3.198  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.370   0.376   3.445  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.081   2.085   3.599  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.418   1.620   1.597  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.911   2.398   1.205  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.046  -0.522   0.707  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.854  -1.732   0.256  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.998  -1.165   1.906  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.919   1.930  -0.865  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.936  -0.248  -1.585  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.302   1.220  -0.681  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.601   2.597  -2.642  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.334   1.093  -3.575  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.561   2.120  -4.386  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.052   2.520  -4.191  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.369   2.819  -3.168  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.243   2.920  -2.486  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.418   0.059  -3.347  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.072  -0.771  -4.184  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.615   0.792  -4.744  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.857  -1.780  -1.605  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.292  -1.738  -2.335  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.861  -1.413  -0.421  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.505  -2.300   0.227  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.094   0.681   0.311  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.502   1.041   4.233  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    4   32    2                                                  
CONECT    4    5    3   36                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   37   38   39                                             
CONECT    7    9    5    8                                                  
CONECT    8    7   40                                                       
CONECT    9   10    7   32                                                  
CONECT   10   11    9   41   42                                             
CONECT   11   31   10   13   12                                             
CONECT   12   11   43   44   45                                             
CONECT   13   11   15   14   46                                             
CONECT   14   13   47   48   49                                             
CONECT   15   13   16   50   51                                             
CONECT   16   17   15   52   53                                             
CONECT   17   16   31   18   19                                             
CONECT   18   17   54   55   56                                             
CONECT   19   25   57   20   17                                             
CONECT   20   19   21   58   59                                             
CONECT   21   20   22   60   61                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   62                                                       
CONECT   25   19   29   26                                                  
CONECT   26   27   28   25                                                  
CONECT   27   26   63   64   65                                             
CONECT   28   26   66   67   68                                             
CONECT   29   25   30   69   70                                             
CONECT   30   29   31   71   72                                             
CONECT   31   11   73   17   30                                             
CONECT   32    3    9   74                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   24                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
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    3.5408   -2.6863    4.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -4.1127    4.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4446   -0.9072    3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -0.4428    2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -0.3052    2.1987 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4039    2.2734    2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9315   -1.1434    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4731    2.2502    2.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9364   -0.2481   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    1.2202   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    2.5974   -2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343    1.0927   -3.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5608    2.1196   -4.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    2.5204   -4.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3687    2.8186   -3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    2.9195   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177    0.0594   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -0.7705   -4.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    0.7915   -4.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570   -1.7802   -1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916   -1.7380   -2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.4133   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -2.3002    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    0.6805    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.0414    4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 25  1  0
 26 27  1  0
 17 16  1  0
 26 28  1  0
 31 11  1  0
 11 10  1  6
 11 13  1  0
 31 73  1  6
 13 15  1  0
 13 14  1  0
 15 16  1  0
 19 57  1  1
 17 31  1  0
 17 18  1  1
 19 20  1  0
 11 12  1  0
 10  9  1  0
 20 21  1  0
  9  7  1  0
 19 17  1  0
  7  5  2  0
 21 22  1  0
  5  4  1  0
 25 29  1  0
  4  3  2  0
 22 24  1  0
  3 32  1  0
 32  9  2  0
 29 30  1  0
  7  8  1  0
 22 23  2  0
  5  6  1  0
 31 30  1  0
  3  2  1  0
 25 26  2  3
  2  1  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 13 46  1  1
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 10 41  1  0
 10 42  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
  4 36  1  0
 32 74  1  0
  8 40  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Value	Source
Atomarate	Generator

Chemical Formula

C₂₈H₄₂O₄

Average Mass

442.6400 Da

Monoisotopic Mass

442.30831 Da

IUPAC Name

3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-decahydronaphthalen-1-yl]propanoic acid

Traditional Name

3-[(1S,4aR,5S,6S,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-(propan-2-ylidene)-hexahydro-1H-naphthalen-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])(C([H])([H])C3=C([H])C(OC([H])([H])[H])=C([H])C(=C3O[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(29)30)13-12-19(4)28(24,6)16-20-15-21(32-7)14-18(3)26(20)31/h14-15,19,23-24,31H,8-13,16H2,1-7H3,(H,29,30)/t19-,23+,24-,27-,28-/m0/s1

InChI Key

OZFVNSYPXRUABC-ABYCQCASSA-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
Stypopodium zonale	JEOL database	Dorta, E., et al, Tetrahedron 59, 2059 (2003)
Taonia atomaria	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Methoxyphenol
4-alkoxyphenol
Carbocyclic fatty acid
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
O-cresol
Alkyl aryl ether
Toluene
Phenol
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carboxylic acid
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.83	ALOGPS
logP	6.9	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.87	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.03 m³·mol⁻¹	ChemAxon
Polarizability	52.48 Å³	ChemAxon
Number of Rings	3	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

162286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

186689

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Soares DC, Szlachta MM, Teixeira VL, Soares AR, Saraiva EM: The Brown Alga Stypopodium zonale (Dictyotaceae): A Potential Source of Anti-Leishmania Drugs. Mar Drugs. 2016 Sep 8;14(9). pii: md14090163. doi: 10.3390/md14090163. [PubMed:27618071 ]
Mendes G, Soares AR, Sigiliano L, Machado F, Kaiser C, Romeiro N, Gestinari L, Santos N, Romanos MT: In vitro anti-HMPV activity of meroditerpenoids from marine alga Stypopodium zonale (Dictyotales). Molecules. 2011 Oct 10;16(10):8437-50. doi: 10.3390/molecules16108437. [PubMed:21986522 ]
Soares AR, Abrantes JL, Lopes Souza TM, Leite Fontes CF, Pereira RC, de Palmer Paixao Frugulhetti IC, Teixeira VL: In vitro antiviral effect of meroditerpenes isolated from the Brazilian seaweed Stypopodium zonale (Dictyotales). Planta Med. 2007 Sep;73(11):1221-4. doi: 10.1055/s-2007-981589. Epub 2007 Aug 23. [PubMed:17713872 ]
Dorta E, Cueto M, Brito I, Darias J: New terpenoids from the brown alga Stypopodium zonale. J Nat Prod. 2002 Nov;65(11):1727-30. doi: 10.1021/np020090g. [PubMed:12444716 ]
Dorta, E., et al. (2003). Dorta, E., et al, Tetrahedron 59, 2059 (2003). Tetrahedron.

Showing NP-Card for Atomaric acid (NP0026245)

MOL for NP0026245 (Atomaric acid)

3D MOL for NP0026245 (Atomaric acid)

3D SDF for NP0026245 (Atomaric acid)

3D-SDF for NP0026245 (Atomaric acid)

PDB for NP0026245 (Atomaric acid)

3D PDB for NP0026245 (Atomaric acid)

SMILES for NP0026245 (Atomaric acid)

INCHI for NP0026245 (Atomaric acid)

Structure for NP0026245 (Atomaric acid)

3D Structure for NP0026245 (Atomaric acid)