NP-MRD: Showing NP-Card for aphanamixoid A (NP0041462)

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Record Information

Version

2.0

Created at

2021-06-20 23:22:16 UTC

Updated at

2021-06-30 00:15:59 UTC

NP-MRD ID

NP0041462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aphanamixoid A

Provided By

JEOL Database JEOL Logo

Description

Aphanamixoid A belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. aphanamixoid A is found in Aphanamixis polystachya. aphanamixoid A was first documented in 2012 (PMID: 22540189). Based on a literature review very few articles have been published on Aphanamixoid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101223D          

 72 75  0  0  0  0            999 V2000
   -6.3588   -6.1165   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -4.9422   -3.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -4.8944   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -5.7498   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -3.6127   -1.7286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1009   -3.5987   -0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2161    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -2.0300    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.2144   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.1780   -1.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7575    0.2645   -1.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1831    1.1929   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1199    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    3.0574    1.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8939    2.6845    1.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4450    3.8224    2.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    4.0298    3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    5.2395    4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    3.3378    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    2.2402    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2531    3.4134   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    1.1283   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    0.1915   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.4696    0.1484 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1082    1.4795    1.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2583    2.3062    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    2.9310    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    3.5696    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478    3.3779    3.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    2.6100    3.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.0685   -2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.6348   -3.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -3.4014   -2.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -4.1198   -0.9282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6964   -4.1582    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -5.5728   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294   -7.0115   -3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348   -6.0567   -4.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1424   -6.1699   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -2.8051   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.4748   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -4.2909    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -2.7490    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579   -1.0270    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -2.1828    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.3107    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -1.5231   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.2375   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    0.7027   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.2140   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    4.0804    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    3.0667    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    1.8508    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    5.0852    4.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    6.1194    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    5.4018    5.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    3.0982   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.8316   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    4.2337    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.6803   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.8650   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -0.4371    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    0.8766    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    2.9253   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    4.1687    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    2.3652    4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -4.8885    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -3.2024    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -4.4301   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -5.9620   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -5.6335   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -6.2408   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 23 24  1  0  0  0  0
  6  5  1  0  0  0  0
 24 25  1  0  0  0  0
 34 35  1  1  0  0  0
 25 20  1  0  0  0  0
 34 36  1  0  0  0  0
 20 15  1  0  0  0  0
  7  8  1  0  0  0  0
 12 11  1  0  0  0  0
  5  3  1  0  0  0  0
 20 22  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
 14 13  1  0  0  0  0
 25 26  1  0  0  0  0
 31 33  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  6  0  0  0
 26 30  2  0  0  0  0
 10  9  1  0  0  0  0
 13 12  2  0  0  0  0
 33 34  1  0  0  0  0
 12 22  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
  9  7  2  0  0  0  0
 16 17  1  0  0  0  0
 22 23  2  0  0  0  0
 17 19  2  0  0  0  0
 34  6  1  0  0  0  0
 17 18  1  0  0  0  0
 10 11  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 13 50  1  0  0  0  0
 15 53  1  1  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 47  1  1  0  0  0
  9 46  1  0  0  0  0
  6 42  1  1  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 30 66  1  0  0  0  0
 28 65  1  0  0  0  0
 27 64  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
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -6.3588   -6.1165   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -4.9422   -3.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -4.8944   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -5.7498   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -3.6127   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -3.5987   -0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2161    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -2.0300    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.2144   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.1780   -1.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7575    0.2645   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.1929   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1199    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    3.0574    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    2.6845    1.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4450    3.8224    2.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    4.0298    3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    5.2395    4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    3.3378    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    2.2402    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2531    3.4134   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    1.1283   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    0.1915   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.4696    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.4795    1.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2583    2.3062    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    2.9310    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    3.5696    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3050   -5.6335   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0
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  2  1  1  0
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 14 15  1  0
 20 21  1  6
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 36 72  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 30 66  1  0
 28 65  1  0
 27 64  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END


  Mrv1652306212101223D          

 72 75  0  0  0  0            999 V2000
   -6.3588   -6.1165   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -4.9422   -3.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -4.8944   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -5.7498   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -3.6127   -1.7286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1009   -3.5987   -0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2161    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -2.0300    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.2144   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.1780   -1.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7575    0.2645   -1.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1831    1.1929   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1199    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    3.0574    1.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8939    2.6845    1.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4450    3.8224    2.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    4.0298    3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    5.2395    4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    3.3378    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    2.2402    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2531    3.4134   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    1.1283   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    0.1915   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.4696    0.1484 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1082    1.4795    1.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2583    2.3062    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    2.9310    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    3.5696    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478    3.3779    3.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    2.6100    3.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.0685   -2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.6348   -3.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -3.4014   -2.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -4.1198   -0.9282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6964   -4.1582    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -5.5728   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294   -7.0115   -3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348   -6.0567   -4.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1424   -6.1699   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -2.8051   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.4748   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1797   -1.5231   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6761    0.7027   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.2140   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2224    3.0667    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    1.8508    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    5.0852    4.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    6.1194    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    5.4018    5.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    3.0982   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.8316   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    4.2337    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.6803   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.8650   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -0.4371    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    0.8766    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    2.9253   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    4.1687    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    2.3652    4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -4.8885    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -3.2024    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -4.4301   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -5.9620   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -5.6335   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -6.2408   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 23 24  1  0  0  0  0
  6  5  1  0  0  0  0
 24 25  1  0  0  0  0
 34 35  1  1  0  0  0
 25 20  1  0  0  0  0
 34 36  1  0  0  0  0
 20 15  1  0  0  0  0
  7  8  1  0  0  0  0
 12 11  1  0  0  0  0
  5  3  1  0  0  0  0
 20 22  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  2  1  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
 14 13  1  0  0  0  0
 25 26  1  0  0  0  0
 31 33  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  6  0  0  0
 26 30  2  0  0  0  0
 10  9  1  0  0  0  0
 13 12  2  0  0  0  0
 33 34  1  0  0  0  0
 12 22  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  2  0  0  0  0
 27 26  1  0  0  0  0
  9  7  2  0  0  0  0
 16 17  1  0  0  0  0
 22 23  2  0  0  0  0
 17 19  2  0  0  0  0
 34  6  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 50  1  0  0  0  0
 15 53  1  1  0  0  0
 23 60  1  0  0  0  0
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 25 63  1  1  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 47  1  1  0  0  0
  9 46  1  0  0  0  0
  6 42  1  1  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 70  1  0  0  0  0
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 36 72  1  0  0  0  0
  8 43  1  0  0  0  0
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  1 37  1  0  0  0  0
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  1 39  1  0  0  0  0
 21 57  1  0  0  0  0
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 30 66  1  0  0  0  0
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 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])C([H])([H])C([H])=C2C(=C([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(OC1=O)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O7/c1-17-13-21(27(32)36-28(3,4)24(17)15-26(31)33-6)14-19-7-10-25(35-18(2)30)29(5)22(19)8-9-23(29)20-11-12-34-16-20/h7-8,11-13,16,21,23-25H,9-10,14-15H2,1-6H3/t21-,23+,24-,25+,29-/m1/s1

> <INCHI_KEY>
OBNXQVVLWQRWCT-BNHWJRMGSA-N

> <FORMULA>
C29H36O7

> <MOLECULAR_WEIGHT>
496.6

> <EXACT_MASS>
496.246103499

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.65429048482082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(3R,6S)-6-{[(1R,7S,7aS)-7-(acetyloxy)-1-(furan-3-yl)-7a-methyl-2,6,7,7a-tetrahydro-1H-inden-4-yl]methyl}-2,2,4-trimethyl-7-oxo-2,3,6,7-tetrahydrooxepin-3-yl]acetate

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
3.656748567999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8775634927993683

> <JCHEM_POLAR_SURFACE_AREA>
92.04

> <JCHEM_REFRACTIVITY>
135.6938

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(3R,6S)-6-{[(1R,7S,7aS)-7-(acetyloxy)-1-(furan-3-yl)-7a-methyl-1,2,6,7-tetrahydroinden-4-yl]methyl}-2,2,4-trimethyl-7-oxo-3,6-dihydrooxepin-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -6.3588   -6.1165   -3.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662   -4.9422   -3.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -4.8944   -1.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -5.7498   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -3.6127   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -3.5987   -0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2161    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -2.0300    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.2144   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.1780   -1.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7575    0.2645   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.1929   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1199    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    3.0574    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    2.6845    1.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4450    3.8224    2.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    4.0298    3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    5.2395    4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    3.3378    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    2.2402    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2531    3.4134   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    1.1283   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    0.1915   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.4696    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.4795    1.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2583    2.3062    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    2.9310    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    3.5696    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478    3.3779    3.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    2.6100    3.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.0685   -2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.6348   -3.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -3.4014   -2.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -4.1198   -0.9282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6964   -4.1582    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -5.5728   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294   -7.0115   -3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348   -6.0567   -4.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1424   -6.1699   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -2.8051   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.4748   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -4.2909    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -2.7490    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2579   -1.0270    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -2.1828    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.3107    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1797   -1.5231   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.2375   -2.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    0.7027   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.2140   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648    4.0804    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    3.0667    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    1.8508    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    5.0852    4.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    6.1194    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962    5.4018    5.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    3.0982   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.8316   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    4.2337    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -0.6803   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.8650   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -0.4371    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    0.8766    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    2.9253   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    4.1687    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    2.3652    4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -4.8885    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -3.2024    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -4.4301   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -5.9620   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -5.6335   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -6.2408   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 23 24  1  0
  6  5  1  0
 24 25  1  0
 34 35  1  1
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  2  1  1  0
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 31 32  2  0
 14 13  1  0
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 15 16  1  0
 14 15  1  0
 20 21  1  6
 26 30  2  0
 10  9  1  0
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 12 22  1  0
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 27 26  1  0
  9  7  2  0
 16 17  1  0
 22 23  2  0
 17 19  2  0
 34  6  1  0
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 18 56  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.359  -6.117  -3.180  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.566  -4.942  -3.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.903  -4.894  -1.811  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.965  -5.750  -0.939  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.104  -3.613  -1.729  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.101  -3.599  -0.545  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.136  -2.216   0.113  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.254  -2.030   1.115  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.261  -1.214  -0.099  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.065  -1.178  -1.025  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.758   0.265  -1.522  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.183   1.193  -0.464  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.954   2.120   0.138  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.481   3.057   1.217  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.894   2.684   1.808  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.445   3.822   2.503  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.002   4.030   3.771  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.666   5.239   4.353  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.184   3.338   4.359  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.869   2.240   0.691  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.253   3.413  -0.242  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.229   1.128  -0.138  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.131   0.192  -0.468  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.469   0.470   0.148  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.108   1.480   1.254  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.258   2.306   1.745  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.301   2.931   0.999  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.110   3.570   1.908  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.648   3.378   3.168  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.535   2.610   3.065  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.223  -2.068  -2.250  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.391  -1.635  -3.386  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.096  -3.401  -2.052  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.671  -4.120  -0.928  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.696  -4.158   0.264  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.755  -5.573  -1.449  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.729  -7.011  -3.154  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.835  -6.057  -4.163  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.142  -6.170  -2.418  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.840  -2.805  -1.637  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.584  -3.475  -2.683  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.452  -4.291   0.234  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.150  -2.749   1.935  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.258  -1.027   1.555  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.228  -2.183   0.640  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.394  -0.311   0.496  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.180  -1.523  -0.484  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.054   0.238  -2.366  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.676   0.703  -1.939  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.003   2.214  -0.138  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.465   4.080   0.821  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.222   3.067   2.026  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.761   1.851   2.512  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.747   5.085   4.396  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.426   6.119   3.751  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.296   5.402   5.369  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.951   3.098  -1.026  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.379   3.832  -0.752  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.724   4.234   0.310  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.954  -0.680  -1.081  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.155   0.865  -0.607  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.907  -0.437   0.578  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.773   0.877   2.116  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.444   2.925  -0.073  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.006   4.169   1.824  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.054   2.365   4.002  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.022  -4.888   1.013  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.597  -3.202   0.779  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.312  -4.430  -0.071  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.753  -5.962  -1.671  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.305  -5.633  -2.394  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.223  -6.241  -0.719  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   40   41                                             
CONECT    6    7    5   34   42                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   43   44   45                                             
CONECT    9   10    7   46                                                  
CONECT   10   31    9   11   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   11   13   22                                                  
CONECT   13   14   12   50                                                  
CONECT   14   13   15   51   52                                             
CONECT   15   20   16   14   53                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17   54   55   56                                             
CONECT   19   17                                                            
CONECT   20   25   15   22   21                                             
CONECT   21   20   57   58   59                                             
CONECT   22   20   12   23                                                  
CONECT   23   24   22   60                                                  
CONECT   24   23   25   61   62                                             
CONECT   25   24   20   26   63                                             
CONECT   26   25   30   27                                                  
CONECT   27   28   26   64                                                  
CONECT   28   29   27   65                                                  
CONECT   29   30   28                                                       
CONECT   30   26   29   66                                                  
CONECT   31   10   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   35   36   33    6                                             
CONECT   35   34   67   68   69                                             
CONECT   36   34   70   71   72                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
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   -5.5662   -4.9422   -3.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9647   -5.7498   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -3.6127   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -3.5987   -0.5446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2161    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -2.0300    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.2144   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.1780   -1.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7575    0.2645   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.1929   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1199    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    3.0574    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    2.6845    1.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4450    3.8224    2.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    4.0298    3.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    5.2395    4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    3.3378    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694    2.2402    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2293    1.1283   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4687    0.4696    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082    1.4795    1.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3005    2.9310    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    3.5696    1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6478    3.3779    3.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    2.6100    3.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.0685   -2.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.6348   -3.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6713   -4.1198   -0.9282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6964   -4.1582    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546   -5.5728   -1.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7294   -7.0115   -3.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348   -6.0567   -4.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1424   -6.1699   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -2.8051   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -3.4748   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523   -4.2909    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502   -2.7490    1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1797   -1.5231   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6761    0.7027   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028    2.2140   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7605    1.8508    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    5.0852    4.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2962    5.4018    5.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    3.0982   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9540   -0.6803   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553    0.8650   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -0.4371    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730    0.8766    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    2.9253   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    4.1687    1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540    2.3652    4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -4.8885    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -3.2024    0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -4.4301   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -5.9620   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -5.6335   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -6.2408   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
 23 24  1  0
  6  5  1  0
 24 25  1  0
 34 35  1  1
 25 20  1  0
 34 36  1  0
 20 15  1  0
  7  8  1  0
 12 11  1  0
  5  3  1  0
 20 22  1  0
  3  2  1  0
  3  4  2  0
  2  1  1  0
 10 31  1  0
 31 32  2  0
 14 13  1  0
 25 26  1  0
 31 33  1  0
 15 16  1  0
 14 15  1  0
 20 21  1  6
 26 30  2  0
 10  9  1  0
 13 12  2  0
 33 34  1  0
 12 22  1  0
 30 29  1  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
  9  7  2  0
 16 17  1  0
 22 23  2  0
 17 19  2  0
 34  6  1  0
 17 18  1  0
 10 11  1  0
 14 51  1  0
 14 52  1  0
 13 50  1  0
 15 53  1  1
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  1
 11 48  1  0
 11 49  1  0
 10 47  1  1
  9 46  1  0
  6 42  1  1
  5 40  1  0
  5 41  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
 30 66  1  0
 28 65  1  0
 27 64  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₇

Average Mass

496.6000 Da

Monoisotopic Mass

496.24610 Da

IUPAC Name

methyl 2-[(3R,6S)-6-{[(1R,7S,7aS)-7-(acetyloxy)-1-(furan-3-yl)-7a-methyl-2,6,7,7a-tetrahydro-1H-inden-4-yl]methyl}-2,2,4-trimethyl-7-oxo-2,3,6,7-tetrahydrooxepin-3-yl]acetate

Traditional Name

methyl [(3R,6S)-6-{[(1R,7S,7aS)-7-(acetyloxy)-1-(furan-3-yl)-7a-methyl-1,2,6,7-tetrahydroinden-4-yl]methyl}-2,2,4-trimethyl-7-oxo-3,6-dihydrooxepin-3-yl]acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])C([H])([H])C([H])=C2C(=C([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(OC1=O)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O7/c1-17-13-21(27(32)36-28(3,4)24(17)15-26(31)33-6)14-19-7-10-25(35-18(2)30)29(5)22(19)8-9-23(29)20-11-12-34-16-20/h7-8,11-13,16,21,23-25H,9-10,14-15H2,1-6H3/t21-,23+,24-,25+,29-/m1/s1

InChI Key

OBNXQVVLWQRWCT-BNHWJRMGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Aphanamixis polystachya	JEOL database	Cai, J.-Y., et al, Org. Lett. 14, 2524 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Furan
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.04	ALOGPS
logP	3.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.69 m³·mol⁻¹	ChemAxon
Polarizability	54.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27471247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60145014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cai JY, Zhang Y, Luo SH, Chen DZ, Tang GH, Yuan CM, Di YT, Li SH, Hao XJ, He HP: Aphanamixoid A, a potent defensive limonoid, with a new carbon skeleton from Aphanamixis polystachya. Org Lett. 2012 May 18;14(10):2524-7. doi: 10.1021/ol3008149. Epub 2012 Apr 27. [PubMed:22540189 ]
Cai, J.-Y., et al. (2012). Cai, J.-Y., et al, Org. Lett. 14, 2524 (2012). Org. Lett..

Showing NP-Card for aphanamixoid A (NP0041462)

MOL for NP0041462 (aphanamixoid A)

3D MOL for NP0041462 (aphanamixoid A)

3D SDF for NP0041462 (aphanamixoid A)

3D-SDF for NP0041462 (aphanamixoid A)

PDB for NP0041462 (aphanamixoid A)

3D PDB for NP0041462 (aphanamixoid A)

SMILES for NP0041462 (aphanamixoid A)

INCHI for NP0041462 (aphanamixoid A)

Structure for NP0041462 (aphanamixoid A)

3D Structure for NP0041462 (aphanamixoid A)