NP-MRD: Showing NP-Card for Cryptoporic acid H (NP0004263)

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Record Information

Version

1.0

Created at

2020-12-09 01:46:49 UTC

Updated at

2021-07-15 16:48:42 UTC

NP-MRD ID

NP0004263

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cryptoporic acid H

Provided By

NPAtlas

Description

Cryptoporic acid H is found in Cryptoporus volvatus, Lentinus substrictus and Polyporus ciliatus. It was first documented in 2002 (PMID: 12169314). Based on a literature review very few articles have been published on (1R,2S)-1-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}propane-1,2,3-tricarboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

 60 61  0  0  0  0            999 V2000
    0.5685   -1.2769   -2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -0.4254   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.7233   -2.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1685    0.8023   -1.7608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0615    0.6362   -0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3025    0.9543    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    1.8983    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    1.7646   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -0.2054    1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0630   -0.9663    1.9574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7192   -1.2124    1.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5053   -0.7457    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -1.7809   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.5965   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8561   -1.6519    0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1972   -1.4609   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -0.3232    0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4553   -0.9859    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.3913    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -2.3419    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.4378   -0.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2120    1.7174    0.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0179    1.7193    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.3764    2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260    1.0044    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.5026   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    1.5211   -2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.5559   -2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -1.1689   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.1131   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.5277   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    1.6751   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.1622   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.8618   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.4045    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    2.9109    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    1.8205    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.5726    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.2295   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    2.7411   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    1.9664    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.2554    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -0.8041    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -0.3890    2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.9134    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -0.7542    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -2.3120    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.7114   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -1.5405   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -2.0770   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.3882    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -1.6619    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.6806   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.2524    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -2.9194    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -0.2466   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.5418    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.0391   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.0027    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -1.1920   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14  2  1  0  0  0  0
 12  5  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  1  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  1  0  0  0
 20 55  1  0  0  0  0
 21 56  1  6  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 25 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
    0.5685   -1.2769   -2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -0.4254   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.7233   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    0.8023   -1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.6362   -0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3025    0.9543    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    1.8983    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    1.7646   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -0.2054    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -0.9663    1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -1.2124    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.7457    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -1.7809   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.5965   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8561   -1.6519    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -1.4609   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -0.3232    0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4553   -0.9859    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.3913    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -2.3419    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.4378   -0.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2120    1.7174    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    1.7193    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.3764    2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260    1.0044    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.5026   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    1.5211   -2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.5559   -2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -1.1689   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.1131   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.5277   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    1.6751   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.1622   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.8618   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.4045    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    2.9109    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    1.8205    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.5726    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.2295   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    2.7411   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    1.9664    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.2554    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -0.8041    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5147   -2.3120    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8075   -1.5405   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5363   -2.6806   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6192   -0.2466   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.5418    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.0391   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.0027    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -1.1920   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
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 14  2  1  0
 12  5  1  0
  1 29  1  0
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  3 31  1  0
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 17 54  1  1
 20 55  1  0
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 22 57  1  0
 22 58  1  0
 25 59  1  0
 28 60  1  0
M  END


  Mrv1652306242118053D          

 60 61  0  0  0  0            999 V2000
    0.5685   -1.2769   -2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -0.4254   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.7233   -2.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1685    0.8023   -1.7608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0615    0.6362   -0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3025    0.9543    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    1.8983    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    1.7646   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -0.2054    1.1086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0630   -0.9663    1.9574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7192   -1.2124    1.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5053   -0.7457    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -1.7809   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.5965   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8561   -1.6519    0.1879 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1972   -1.4609   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -0.3232    0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4553   -0.9859    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.3913    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -2.3419    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.4378   -0.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2120    1.7174    0.2403 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0179    1.7193    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.3764    2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260    1.0044    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.5026   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    1.5211   -2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.5559   -2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -1.1689   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.1131   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.5277   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    1.6751   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.1622   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.8618   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.4045    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    2.9109    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    1.8205    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.5726    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.2295   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    2.7411   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    1.9664    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.2554    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -0.8041    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -0.3890    2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.9134    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -0.7542    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -2.3120    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.7114   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -1.5405   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -2.0770   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.3882    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -1.6619    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.6806   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.2524    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -2.9194    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -0.2466   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.5418    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.0391   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.0027    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -1.1920   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14  2  1  0  0  0  0
 12  5  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  1  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 17 54  1  1  0  0  0
 20 55  1  0  0  0  0
 21 56  1  6  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 25 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004263

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h13-15,17H,1,5-11H2,2-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1

> <INCHI_KEY>
AFCITBAGIYUEPK-YIBSWQHHSA-N

> <FORMULA>
C21H32O7

> <MOLECULAR_WEIGHT>
396.48

> <EXACT_MASS>
396.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
40.861825599635814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-1-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}propane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.1370177640000003

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.149090519112567

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8825148909222515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.225051251800869

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
100.53419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}propane-1,2,3-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
    0.5685   -1.2769   -2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -0.4254   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.7233   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    0.8023   -1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.6362   -0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3025    0.9543    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    1.8983    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    1.7646   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -0.2054    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -0.9663    1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -1.2124    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.7457    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -1.7809   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.5965   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8561   -1.6519    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -1.4609   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -0.3232    0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4553   -0.9859    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.3913    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -2.3419    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.4378   -0.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2120    1.7174    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    1.7193    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.3764    2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260    1.0044    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.5026   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    1.5211   -2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.5559   -2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -1.1689   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.1131   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.5277   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    1.6751   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.1622   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.8618   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.4045    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    2.9109    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    1.8205    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.5726    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.2295   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    2.7411   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    1.9664    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.2554    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -0.8041    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -0.3890    2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.9134    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -0.7542    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -2.3120    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.7114   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -1.5405   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -2.0770   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.3882    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -1.6619    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.6806   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.2524    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -2.9194    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -0.2466   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.5418    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.0391   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.0027    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -1.1920   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 14  2  1  0
 12  5  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 15 53  1  0
 17 54  1  1
 20 55  1  0
 21 56  1  6
 22 57  1  0
 22 58  1  0
 25 59  1  0
 28 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.569  -1.277  -2.601  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.023  -0.425  -1.812  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.783   0.723  -2.390  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.168   0.802  -1.761  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.062   0.636  -0.264  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.303   0.954   0.475  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.980   1.898   1.648  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.268   1.765  -0.405  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.012  -0.205   1.109  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.063  -0.966   1.957  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.719  -1.212   1.396  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.505  -0.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.997  -1.781  -0.963  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.002  -0.597  -0.310  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.856  -1.652   0.188  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.197  -1.461  -0.077  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.685  -0.323   0.635  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.455  -0.986   1.798  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.886  -0.391   2.771  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.657  -2.342   1.704  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.628   0.438  -0.183  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.212   1.717   0.240  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.018   1.719   1.437  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.643   2.376   2.455  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.226   1.004   1.502  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.285   0.503  -1.654  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.732   1.521  -2.084  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.580  -0.556  -2.514  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.521  -1.169  -3.671  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.121  -2.113  -2.150  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.914   0.528  -3.469  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.236   1.675  -2.259  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.905   0.162  -2.239  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.512   1.862  -1.938  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.283   1.405   0.034  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.885   2.911   1.225  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.748   1.821   2.438  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.970   1.573   2.002  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.498   1.230  -1.345  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.766   2.741  -0.568  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.166   1.966   0.211  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.778   0.255   1.806  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.620  -0.804   0.411  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.932  -0.389   2.920  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.578  -1.913   2.293  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.899  -0.754   2.024  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.515  -2.312   1.422  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.394  -2.711  -0.759  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.808  -1.541  -2.026  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.038  -2.077  -0.849  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.273   0.388   0.144  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.779  -1.662   1.315  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.536  -2.681  -0.125  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.933   0.252   1.133  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.984  -2.919   1.177  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.619  -0.247  -0.264  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.434   2.542   0.312  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.910   2.039  -0.611  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.244  -0.003   1.386  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.347  -1.192  -2.279  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4   31   32                                             
CONECT    4    3    5   33   34                                             
CONECT    5    4    6   12   35                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   36   37   38                                             
CONECT    8    6   39   40   41                                             
CONECT    9    6   10   42   43                                             
CONECT   10    9   11   44   45                                             
CONECT   11   10   12   46   47                                             
CONECT   12   11   13   14    5                                             
CONECT   13   12   48   49   50                                             
CONECT   14   12   15    2   51                                             
CONECT   15   14   16   52   53                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   21   54                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   55                                                       
CONECT   21   17   22   26   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   59                                                       
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   60                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   25                                                            
CONECT   60   28                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

RDKit          3D

60 61  0  0  0  0  0  0  0  0999 V2000
    0.5685   -1.2769   -2.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229   -0.4254   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.7233   -2.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    0.8023   -1.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.6362   -0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3025    0.9543    0.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    1.8983    1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    1.7646   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -0.2054    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -0.9663    1.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -1.2124    1.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.7457    0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9970   -1.7809   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.5965   -0.3103 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8561   -1.6519    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -1.4609   -0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -0.3232    0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4553   -0.9859    1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -0.3913    2.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568   -2.3419    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.4378   -0.1826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2120    1.7174    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    1.7193    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.3764    2.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260    1.0044    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    0.5026   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    1.5211   -2.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -0.5559   -2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206   -1.1689   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -2.1131   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    0.5277   -3.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    1.6751   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.1622   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    1.8618   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.4045    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8845    2.9109    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    1.8205    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    1.5726    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979    1.2295   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661    2.7411   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    1.9664    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.2554    1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -0.8041    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324   -0.3890    2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -1.9134    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -0.7542    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -2.3120    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -2.7114   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8075   -1.5405   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -2.0770   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    0.3882    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -1.6619    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.6806   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    0.2524    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -2.9194    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -0.2466   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    2.5418    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    2.0391   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -0.0027    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -1.1920   -2.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  2  0
 26 28  1  0
 14  2  1  0
 12  5  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  1
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 15 53  1  0
 17 54  1  1
 20 55  1  0
 21 56  1  6
 22 57  1  0
 22 58  1  0
 25 59  1  0
 28 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,2S)-1-{[(1S,4as,8as)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}propane-1,2,3-tricarboxylate	Generator
Cryptopate H	Generator
Cryptopic acid H	Generator

Chemical Formula

C₂₁H₃₂O₇

Average Mass

396.4800 Da

Monoisotopic Mass

396.21480 Da

IUPAC Name

(1R,2S)-1-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}propane-1,2,3-tricarboxylic acid

Traditional Name

(1R,2S)-1-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}propane-1,2,3-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC[C@]2(C)[C@@H](CO[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O)C(=C)CC[C@@H]12

InChI Identifier

InChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h13-15,17H,1,5-11H2,2-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1

InChI Key

AFCITBAGIYUEPK-YIBSWQHHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cryptoporus volvatus	LOTUS Database	35616633
Lentinus substrictus	LOTUS Database	35616633
Polyporus ciliatus	NPAtlas	12169314

Species Where Detected

Species Name	Source	Reference
Ganoderma neojaponicum	KNApSAcK Database	22123792

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	2.97	ALOGPS
logP	3.14	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.53 m³·mol⁻¹	ChemAxon
Polarizability	40.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012849

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101602283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cabrera GM, Julia Roberti M, Wright JE, Seldes AM: Cryptoporic and isocryptoporic acids from the fungal cultures of Polyporus arcularius and P. ciliatus. Phytochemistry. 2002 Sep;61(2):189-93. doi: 10.1016/s0031-9422(02)00221-2. [PubMed:12169314 ]

Showing NP-Card for Cryptoporic acid H (NP0004263)

MOL for NP0004263 (Cryptoporic acid H)

3D MOL for NP0004263 (Cryptoporic acid H)

3D SDF for NP0004263 (Cryptoporic acid H)

3D-SDF for NP0004263 (Cryptoporic acid H)

PDB for NP0004263 (Cryptoporic acid H)

3D PDB for NP0004263 (Cryptoporic acid H)

SMILES for NP0004263 (Cryptoporic acid H)

INCHI for NP0004263 (Cryptoporic acid H)

Structure for NP0004263 (Cryptoporic acid H)

3D Structure for NP0004263 (Cryptoporic acid H)