NP-MRD: Showing NP-Card for dictamin A (NP0042566)

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Record Information

Version

2.0

Created at

2021-06-21 00:12:10 UTC

Updated at

2021-06-30 00:17:43 UTC

NP-MRD ID

NP0042566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dictamin A

Provided By

JEOL Database JEOL Logo

Description

Dictamin A belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. dictamin A is found in Dictamnus dasycarpus. dictamin A was first documented in 2013 (Chen, H.-Y., et al.). Based on a literature review very few articles have been published on Dictamin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102123D          

 84 88  0  0  0  0            999 V2000
    2.9030   -1.5969   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.3838   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.7967   -4.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9344   -2.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.8371   -2.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1126   -2.9759   -3.7403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9930   -4.2757   -3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -4.9963   -3.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -4.4995   -2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -4.3641   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5161   -4.5956   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -5.5290   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -2.9600   -0.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8609   -2.6660    0.9981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1788   -1.4434    1.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2506   -1.6782    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -2.3045    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -2.4289    2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -2.7177    3.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -0.1479    0.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9761    0.2401    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    1.0336    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    1.3749    2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    2.6938    2.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0408    3.3168    1.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9685    4.4710    1.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8555    5.1407   -0.1598 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8804    6.1408   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    7.0463    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    7.9025    0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    6.9745    1.8068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3657    7.8053    2.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    5.5469    2.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8887    2.2435   -0.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1298   -1.5273   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6628   -0.5875    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9878    4.0683    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4261   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    5.5995   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    7.3548    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    8.5284    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    5.3306    3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    5.4972    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    2.4158   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.7234   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    1.5368    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0132   -0.5845   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -1.4595   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4886   -2.3674   -2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  6  0  0  0
  5  6  1  0  0  0  0
 34 22  1  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  0  0  0  0
 38 20  1  0  0  0  0
  7  8  2  0  0  0  0
 20 22  1  0  0  0  0
 10 11  1  1  0  0  0
 13 14  1  0  0  0  0
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 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
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 36 37  1  0  0  0  0
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 33 31  1  0  0  0  0
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 14 15  1  0  0  0  0
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 34 35  1  6  0  0  0
 15 16  1  0  0  0  0
 39 40  1  6  0  0  0
 13 53  1  1  0  0  0
 25 66  1  1  0  0  0
  5  4  1  0  0  0  0
 15 20  1  0  0  0  0
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 31 32  1  0  0  0  0
 39 13  1  0  0  0  0
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  4  2  1  0  0  0  0
 39  5  1  0  0  0  0
  2  1  1  0  0  0  0
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  2  3  2  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    2.9030   -1.5969   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.3838   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6118   -1.9344   -2.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.8371   -2.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1126   -2.9759   -3.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -4.2757   -3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6628   -0.5875    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    1.0515    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.8179    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    2.5582    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0490    3.7601    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    4.0683    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4261   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    5.5995   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    7.3548    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    8.5284    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    5.3306    3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    5.4972    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    2.4158   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.7234   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    1.5368    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.6871   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    2.9564   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.8797   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    1.0419   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -0.5845   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -1.4595   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -0.6399   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -2.3674   -2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 20 21  1  6
  5  6  1  0
 34 22  1  0
  9  7  1  0
  6  7  1  0
 38 20  1  0
  7  8  2  0
 20 22  1  0
 10 11  1  1
 13 14  1  0
 10 12  1  0
 22 23  2  0
 25 26  1  0
 26 33  1  0
 23 24  1  0
 25 34  1  0
 25 24  1  0
 36 37  1  0
 37 38  1  0
 26 27  1  0
 33 31  1  0
 31 29  1  0
 29 28  1  0
 28 27  1  0
 14 15  1  0
 29 30  2  0
 34 35  1  6
 15 16  1  0
 39 40  1  6
 13 53  1  1
 25 66  1  1
  5  4  1  0
 15 20  1  0
 26 67  1  6
 38 81  1  1
 31 32  1  0
 39 13  1  0
 16 17  1  0
 36 34  1  0
 17 18  1  0
 13 10  1  0
 17 19  2  0
  4  2  1  0
 39  5  1  0
  2  1  1  0
 39 38  1  0
  2  3  2  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 37 79  1  0
 37 80  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
 36 77  1  0
 36 78  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 24 64  1  0
 24 65  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
  5 44  1  6
  6 45  1  0
  6 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 33 72  1  0
 33 73  1  0
 31 70  1  6
 27 68  1  0
 27 69  1  0
 32 71  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306212102123D          

 84 88  0  0  0  0            999 V2000
    2.9030   -1.5969   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.3838   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.7967   -4.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9344   -2.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.8371   -2.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1126   -2.9759   -3.7403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9930   -4.2757   -3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -4.9963   -3.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -4.4995   -2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618   -4.3641   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5161   -4.5956   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -5.5290   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -2.9600   -0.4698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8609   -2.6660    0.9981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1788   -1.4434    1.6109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2506   -1.6782    1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -2.3045    2.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -2.4289    2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -2.7177    3.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -0.1479    0.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9761    0.2401    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    1.0336    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    1.3749    2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    2.6938    2.8472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0408    3.3168    1.4396 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9685    4.4710    1.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8555    5.1407   -0.1598 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8804    6.1408   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    7.0463    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    7.9025    0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298    6.9745    1.8068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3657    7.8053    2.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    5.5469    2.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0141    2.0677    0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4319    1.6618    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    2.2435   -0.7598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1744    0.9356   -1.5199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0868   -0.3764   -0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6525   -1.6953   -1.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1298   -1.5273   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.1466   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -2.6673   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -1.1177   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -0.9194   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -3.0018   -4.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -2.8822   -4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -4.6837    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -5.5223   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -3.8006   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -5.6092    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -5.4096   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -6.4835   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -3.1135   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -3.5347    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -2.5522    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.3247    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -2.9102    3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -1.4361    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -3.0444    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.5778    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.5875    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    1.0515    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.8179    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    2.5582    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    3.2951    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    3.7601    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    4.0683    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4261   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    5.5995   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    7.3548    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    8.5284    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    5.3306    3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    5.4972    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    2.4158   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.7234   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    1.5368    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.6871   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    2.9564   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.8797   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    1.0419   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -0.5845   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -1.4595   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -0.6399   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -2.3674   -2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  6  0  0  0
  5  6  1  0  0  0  0
 34 22  1  0  0  0  0
  9  7  1  0  0  0  0
  6  7  1  0  0  0  0
 38 20  1  0  0  0  0
  7  8  2  0  0  0  0
 20 22  1  0  0  0  0
 10 11  1  1  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 33  1  0  0  0  0
 23 24  1  0  0  0  0
 25 34  1  0  0  0  0
 25 24  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 27  1  0  0  0  0
 33 31  1  0  0  0  0
 31 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 14 15  1  0  0  0  0
 29 30  2  0  0  0  0
 34 35  1  6  0  0  0
 15 16  1  0  0  0  0
 39 40  1  6  0  0  0
 13 53  1  1  0  0  0
 25 66  1  1  0  0  0
  5  4  1  0  0  0  0
 15 20  1  0  0  0  0
 26 67  1  6  0  0  0
 38 81  1  1  0  0  0
 31 32  1  0  0  0  0
 39 13  1  0  0  0  0
 16 17  1  0  0  0  0
 36 34  1  0  0  0  0
 17 18  1  0  0  0  0
 13 10  1  0  0  0  0
 17 19  2  0  0  0  0
  4  2  1  0  0  0  0
 39  5  1  0  0  0  0
  2  1  1  0  0  0  0
 39 38  1  0  0  0  0
  2  3  2  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  1  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
  5 44  1  6  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 31 70  1  6  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 32 71  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)OC([H])([H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O9/c1-16(32)38-24-13-23-28(3,4)40-26(35)14-25(39-17(2)33)31(23,7)22-10-11-29(5)19(8-9-21(29)30(22,24)6)18-12-20(34)27(36)37-15-18/h9,18-20,22-25,34H,8,10-15H2,1-7H3/t18-,19+,20-,22+,23+,24-,25+,29+,30+,31-/m1/s1

> <INCHI_KEY>
MRWNZFZBHFPPAV-GGUXSXGSSA-N

> <FORMULA>
C31H44O9

> <MOLECULAR_WEIGHT>
560.684

> <EXACT_MASS>
560.298532997

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.761341060550905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-10-yl acetate

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
2.4608550190000003

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.693225413148564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8077832042888184

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000002

> <JCHEM_REFRACTIVITY>
143.2527

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    2.9030   -1.5969   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.3838   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.7967   -4.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9344   -2.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.8371   -2.7772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1126   -2.9759   -3.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -4.2757   -3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -4.9963   -3.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -4.4995   -2.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9317    7.9025    0.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3657    7.8053    2.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    5.5469    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    2.0677    0.4873 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4319    1.6618    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    2.2435   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    0.9356   -1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -0.3764   -0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6525   -1.6953   -1.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1298   -1.5273   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -1.1466   -3.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -2.6673   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145   -1.1177   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -0.9194   -3.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -3.0018   -4.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -2.8822   -4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -4.6837    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -5.5223   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1851   -3.8006   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -5.6092    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -5.4096   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -6.4835   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -3.1135   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -3.5347    1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -2.5522    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.3247    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -2.9102    3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -1.4361    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -3.0444    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.5778    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.5875    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    1.0515    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.8179    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    2.5582    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    3.2951    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    3.7601    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    4.0683    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4261   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    5.5995   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    7.3548    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    8.5284    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    5.3306    3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    5.4972    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    2.4158   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.7234   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    1.5368    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.6871   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    2.9564   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.8797   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549    1.0419   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -0.5845   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -1.4595   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -0.6399   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -2.3674   -2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 20 21  1  6
  5  6  1  0
 34 22  1  0
  9  7  1  0
  6  7  1  0
 38 20  1  0
  7  8  2  0
 20 22  1  0
 10 11  1  1
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 10 12  1  0
 22 23  2  0
 25 26  1  0
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 25 34  1  0
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 37 38  1  0
 26 27  1  0
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 29 28  1  0
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 14 15  1  0
 29 30  2  0
 34 35  1  6
 15 16  1  0
 39 40  1  6
 13 53  1  1
 25 66  1  1
  5  4  1  0
 15 20  1  0
 26 67  1  6
 38 81  1  1
 31 32  1  0
 39 13  1  0
 16 17  1  0
 36 34  1  0
 17 18  1  0
 13 10  1  0
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 39  5  1  0
  2  1  1  0
 39 38  1  0
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 14 54  1  0
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 15 56  1  1
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 24 64  1  0
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 35 74  1  0
 35 75  1  0
 35 76  1  0
  5 44  1  6
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 11 47  1  0
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 12 50  1  0
 12 51  1  0
 12 52  1  0
 33 72  1  0
 33 73  1  0
 31 70  1  6
 27 68  1  0
 27 69  1  0
 32 71  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
  1 41  1  0
  1 42  1  0
  1 43  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       2.903  -1.597  -2.764  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.513  -1.384  -3.277  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.236  -0.797  -4.313  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.612  -1.934  -2.419  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.790  -1.837  -2.777  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.113  -2.976  -3.740  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.993  -4.276  -3.025  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.009  -4.996  -3.016  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.136  -4.500  -2.341  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.062  -4.364  -0.911  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.516  -4.596  -0.449  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.230  -5.529  -0.328  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.456  -2.960  -0.470  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.861  -2.666   0.998  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.179  -1.443   1.611  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.251  -1.678   1.603  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.771  -2.305   2.691  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.256  -2.429   2.541  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.134  -2.718   3.649  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.487  -0.148   0.811  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.976   0.240   0.985  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.684   1.034   1.383  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.562   1.375   2.677  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.110   2.694   2.847  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.041   3.317   1.440  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.969   4.471   1.210  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.856   5.141  -0.160  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.880   6.141  -0.314  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.053   7.046   0.680  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.932   7.902   0.647  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.030   6.974   1.807  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.366   7.805   2.914  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.857   5.547   2.313  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.014   2.068   0.487  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.432   1.662   0.134  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.889   2.244  -0.760  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.174   0.936  -1.520  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.087  -0.376  -0.684  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.653  -1.695  -1.434  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.130  -1.527  -1.845  0.00  0.00           C+0
HETATM   41  H   UNK     0       3.619  -1.147  -3.457  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.111  -2.667  -2.693  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.014  -1.118  -1.788  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.948  -0.919  -3.356  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.410  -3.002  -4.581  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.112  -2.882  -4.177  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.605  -4.684   0.638  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.912  -5.522  -0.884  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.185  -3.801  -0.787  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.339  -5.609   0.758  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.162  -5.410  -0.540  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.533  -6.484  -0.774  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.367  -3.114  -0.447  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.599  -3.535   1.613  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.945  -2.552   1.080  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.533  -1.325   2.644  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.671  -2.910   3.432  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.703  -1.436   2.443  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.490  -3.044   1.669  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.183   0.578   2.008  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.663  -0.588   0.815  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.275   1.052   0.315  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.960   0.818   3.515  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.155   2.558   3.146  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.404   3.295   3.603  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.049   3.760   1.388  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.988   4.068   1.289  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.026   4.426  -0.965  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.126   5.599  -0.326  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.085   7.355   1.402  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.921   8.528   2.557  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.594   5.331   3.098  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.117   5.497   2.818  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.916   2.416  -0.494  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.497   0.723  -0.419  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.047   1.537   1.032  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.852   2.687  -0.475  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.445   2.956  -1.462  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.447   0.880  -2.338  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.155   1.042  -1.992  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.013  -0.585  -0.625  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.800  -1.460  -0.990  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.288  -0.640  -2.463  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.489  -2.367  -2.445  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   39   44                                             
CONECT    6    5    7   45   46                                             
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10   47   48   49                                             
CONECT   12   10   50   51   52                                             
CONECT   13   14   53   39   10                                             
CONECT   14   13   15   54   55                                             
CONECT   15   14   16   20   56                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   57   58   59                                             
CONECT   19   17                                                            
CONECT   20   21   38   22   15                                             
CONECT   21   20   60   61   62                                             
CONECT   22   34   20   23                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   64   65                                             
CONECT   25   26   34   24   66                                             
CONECT   26   25   33   27   67                                             
CONECT   27   26   28   68   69                                             
CONECT   28   29   27                                                       
CONECT   29   31   28   30                                                  
CONECT   30   29                                                            
CONECT   31   33   29   32   70                                             
CONECT   32   31   71                                                       
CONECT   33   26   31   72   73                                             
CONECT   34   22   25   35   36                                             
CONECT   35   34   74   75   76                                             
CONECT   36   37   34   77   78                                             
CONECT   37   36   38   79   80                                             
CONECT   38   20   37   81   39                                             
CONECT   39   40   13    5   38                                             
CONECT   40   39   82   83   84                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
    2.9030   -1.5969   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.3838   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -0.7967   -4.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9344   -2.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9930   -4.2757   -3.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -4.9963   -3.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0618   -4.3641   -0.9108 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2298   -5.5290   -0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2560   -2.4289    2.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -2.7177    3.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9761    0.2401    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835    1.0336    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    1.3749    2.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103    2.6938    2.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5325   -1.3247    2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -2.9102    3.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -1.4361    2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -3.0444    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834    0.5778    2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.5875    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    1.0515    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.8179    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    2.5582    3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    3.2951    3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    3.7601    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    4.0683    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4261   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    5.5995   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    7.3548    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    8.5284    2.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5944    5.3306    3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    5.4972    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9158    2.4158   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.7234   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475    1.5368    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    2.6871   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    2.9564   -1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1549    1.0419   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7997   -1.4595   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -0.6399   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4886   -2.3674   -2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 20 21  1  6
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 34 22  1  0
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 38 20  1  0
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 18 57  1  0
 18 58  1  0
 18 59  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₉

Average Mass

560.6840 Da

Monoisotopic Mass

560.29853 Da

IUPAC Name

(1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-10-yl acetate

Traditional Name

(1R,2R,3S,8R,10R,11R,15S,16S)-3-(acetyloxy)-15-[(3S,5R)-5-hydroxy-6-oxooxan-3-yl]-2,7,7,11,16-pentamethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-10-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(=O)OC([H])([H])[C@@]([H])(C1([H])[H])[C@]1([H])C([H])([H])C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H44O9/c1-16(32)38-24-13-23-28(3,4)40-26(35)14-25(39-17(2)33)31(23,7)22-10-11-29(5)19(8-9-21(29)30(22,24)6)18-12-20(34)27(36)37-15-18/h9,18-20,22-25,34H,8,10-15H2,1-7H3/t18-,19+,20-,22+,23+,24-,25+,29+,30+,31-/m1/s1

InChI Key

MRWNZFZBHFPPAV-GGUXSXGSSA-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
Dictamnus dasycarpus	JEOL database	Chen, H.-Y., et al, Tetrahedron Lett. 54, 4150 (2013)

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	4.32	ALOGPS
logP	2.46	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	143.25 m³·mol⁻¹	ChemAxon
Polarizability	59.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

58826840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102527308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, H.-Y., et al. (2013). Chen, H.-Y., et al, Tetrahedron Lett. 54, 4150 (2013). Tetrahedron Lett.

Showing NP-Card for dictamin A (NP0042566)

MOL for NP0042566 (dictamin A)

3D MOL for NP0042566 (dictamin A)

3D SDF for NP0042566 (dictamin A)

3D-SDF for NP0042566 (dictamin A)

PDB for NP0042566 (dictamin A)

3D PDB for NP0042566 (dictamin A)

SMILES for NP0042566 (dictamin A)

INCHI for NP0042566 (dictamin A)

Structure for NP0042566 (dictamin A)

3D Structure for NP0042566 (dictamin A)