NP-MRD: Showing NP-Card for Micrandilactone A (NP0027015)

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Record Information

Version

2.0

Created at

2021-06-19 18:45:30 UTC

Updated at

2021-06-29 23:52:54 UTC

NP-MRD ID

NP0027015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micrandilactone A

Provided By

JEOL Database JEOL Logo

Description

Micrandilactone A is found in Schisandra henryi var.yunnanensis, Schisandra micrantha and Schisandra rubriflora. Micrandilactone A was first documented in 2004 (Li, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120453D          

 77 84  0  0  0  0            999 V2000
    2.0964    1.4649    3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.6207    4.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1148    1.4323    4.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    2.3495    5.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    0.9659    4.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.2306    3.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825    0.0104    3.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0848    0.9770    1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5861    1.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5707   -0.5805    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.3551   -1.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9680   -0.7868   -1.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1969   -0.1114   -0.9367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4400   -0.2762    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8892    0.1783    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.7260    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.6841    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.8819    2.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3971   -2.5441    2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.4080    2.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6120   -0.0040    3.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.4359    1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4664   -1.3298   -1.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9370   -1.2179   -1.2562 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8265   -2.3077    1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -3.2092   -0.3163 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7224   -2.4769   -1.6113 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9638   -2.0577   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -0.7839   -2.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1900   -1.0281   -4.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.0600   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9718    1.0856   -2.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0694    1.7386   -1.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3376    1.1438   -1.3255 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2976    2.8396    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    0.8842    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2112    0.9545   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5481   -3.7703    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5280   -2.3646    3.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -3.3924    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    0.7526    4.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.4398    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -1.2940   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -2.3410   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -4.0361   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -3.5519   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -3.1162   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -0.0926   -4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.6722   -4.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -1.5485   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    0.9362   -3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866   -0.6343   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    0.0430   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.3413   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.7906   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    1.8286   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    1.7612   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    3.5781   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    1.4884   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 21  1  0  0  0  0
  9  8  1  1  0  0  0
  8  7  1  0  0  0  0
  6 21  1  0  0  0  0
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 12 13  1  0  0  0  0
 30 25  1  0  0  0  0
  7  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 11 39  1  0  0  0  0
 14 15  1  6  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 39 37  1  0  0  0  0
  2  1  1  0  0  0  0
  9 40  1  0  0  0  0
 32 33  1  6  0  0  0
 11 24  1  6  0  0  0
 32 34  1  0  0  0  0
 25 26  1  1  0  0  0
 30 65  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 35 72  1  1  0  0  0
 29 30  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
 14 23  1  0  0  0  0
 40 41  2  0  0  0  0
 37 36  1  0  0  0  0
  7 47  1  6  0  0  0
 24 25  1  0  0  0  0
  6 46  1  1  0  0  0
 35 25  1  0  0  0  0
  3  4  2  0  0  0  0
 21 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 23 60  1  1  0  0  0
 16 14  1  0  0  0  0
 21 22  1  1  0  0  0
 23  9  1  0  0  0  0
 18 20  1  6  0  0  0
 40 39  1  0  0  0  0
 37 38  1  0  0  0  0
 11 12  1  0  0  0  0
 39 77  1  6  0  0  0
 12 48  1  0  0  0  0
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 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 29 63  1  0  0  0  0
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  2 45  1  1  0  0  0
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 22 59  1  0  0  0  0
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 38 76  1  0  0  0  0
M  END

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
    2.0964    1.4649    3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.6207    4.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1148    1.4323    4.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    2.3495    5.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    0.9659    4.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.2306    3.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825    0.0104    3.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0848    0.9770    1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5861    1.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5707   -0.5805    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.3551   -1.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9680   -0.7868   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.1114   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.2762    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8892    0.1783    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.7260    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.6841    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4994   -2.7329    3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.5441    2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0766   -0.0600   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9718    1.0856   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.7386   -1.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2264   -3.1162   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -0.0926   -4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.6722   -4.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -1.5485   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    0.9362   -3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866   -0.6343   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    0.0430   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.3413   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.7906   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    1.8286   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    1.7612   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    3.5781   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    1.4884   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 31 32  1  0
 23 21  1  0
  9  8  1  1
  8  7  1  0
  6 21  1  0
  6  7  1  0
 32 35  1  0
 36 35  1  0
 12 13  1  0
 30 25  1  0
  7  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  1  0
 11 39  1  0
 14 15  1  6
 13 14  1  0
 18 19  1  0
 39 37  1  0
  2  1  1  0
  9 40  1  0
 32 33  1  6
 11 24  1  6
 32 34  1  0
 25 26  1  1
 30 65  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 35 72  1  1
 29 30  1  0
 11 10  1  0
  9 10  1  0
 14 23  1  0
 40 41  2  0
 37 36  1  0
  7 47  1  6
 24 25  1  0
  6 46  1  1
 35 25  1  0
  3  4  2  0
 21 18  1  0
 16 17  2  0
 18 16  1  0
 23 60  1  1
 16 14  1  0
 21 22  1  1
 23  9  1  0
 18 20  1  6
 40 39  1  0
 37 38  1  0
 11 12  1  0
 39 77  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 37 75  1  1
 24 61  1  0
 24 62  1  0
 36 73  1  0
 36 74  1  0
 29 63  1  0
 29 64  1  0
  2 45  1  1
 15 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 22 59  1  0
 20 58  1  0
 38 76  1  0
M  END


  Mrv1652306192120453D          

 77 84  0  0  0  0            999 V2000
    2.0964    1.4649    3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.6207    4.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1148    1.4323    4.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    2.3495    5.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    0.9659    4.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.2306    3.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825    0.0104    3.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0848    0.9770    1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5861    1.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5707   -0.5805    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.3551   -1.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9680   -0.7868   -1.5764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1969   -0.1114   -0.9367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4400   -0.2762    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8892    0.1783    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.7260    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.6841    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.8819    2.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4994   -2.7329    3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.5441    2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.4080    2.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6120   -0.0040    3.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.4359    1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4664   -1.3298   -1.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9370   -1.2179   -1.2562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0304   -1.0960    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -2.1837    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.3077    1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -3.2092   -0.3163 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7224   -2.4769   -1.6113 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9638   -2.0577   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -0.7839   -2.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1900   -1.0281   -4.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.0600   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -0.0819   -1.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9718    1.0856   -2.4436 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0694    1.7386   -1.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9353    3.1065   -1.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    1.1438   -1.3255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9487    1.6709   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    2.8396    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    0.8842    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    2.3579    3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    1.8124    4.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.1600    4.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -1.0600    4.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -0.8967    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -1.8692   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -0.6231   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    0.9545   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -0.5365   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.0689    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933    1.2596    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -0.3166    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -3.7703    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -2.7650    4.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -2.3646    3.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -3.3924    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    0.7526    4.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.4398    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -1.2940   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -2.3410   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -4.0361   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -3.5519   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -3.1162   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -0.0926   -4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.6722   -4.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -1.5485   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    0.9362   -3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866   -0.6343   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    0.0430   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.3413   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.7906   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    1.8286   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    1.7612   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    3.5781   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    1.4884   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 21  1  0  0  0  0
  9  8  1  1  0  0  0
  8  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6  7  1  0  0  0  0
 32 35  1  0  0  0  0
 36 35  1  0  0  0  0
 12 13  1  0  0  0  0
 30 25  1  0  0  0  0
  7  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 11 39  1  0  0  0  0
 14 15  1  6  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 39 37  1  0  0  0  0
  2  1  1  0  0  0  0
  9 40  1  0  0  0  0
 32 33  1  6  0  0  0
 11 24  1  6  0  0  0
 32 34  1  0  0  0  0
 25 26  1  1  0  0  0
 30 65  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 35 72  1  1  0  0  0
 29 30  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
 14 23  1  0  0  0  0
 40 41  2  0  0  0  0
 37 36  1  0  0  0  0
  7 47  1  6  0  0  0
 24 25  1  0  0  0  0
  6 46  1  1  0  0  0
 35 25  1  0  0  0  0
  3  4  2  0  0  0  0
 21 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
 23 60  1  1  0  0  0
 16 14  1  0  0  0  0
 21 22  1  1  0  0  0
 23  9  1  0  0  0  0
 18 20  1  6  0  0  0
 40 39  1  0  0  0  0
 37 38  1  0  0  0  0
 11 12  1  0  0  0  0
 39 77  1  6  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 37 75  1  1  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
  2 45  1  1  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 22 59  1  0  0  0  0
 20 58  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])C(O[C@@]3([H])C([H])([H])C(=O)O[C@@]23C([H])([H])[C@]23O[C@@]4(O[C@@]5([H])[C@]([H])(C(=O)O[C@@]5([H])[C@@]5(O[H])[C@]4([H])[C@@](C(=O)[C@]5(O[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])C(=O)[C@@]13[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,40-17)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,19-,21+,24-,25-,26-,27+,28-,29+/m1/s1

> <INCHI_KEY>
GMAMWSYYSPPHAF-FDWDYJCWSA-N

> <FORMULA>
C29H36O12

> <MOLECULAR_WEIGHT>
576.595

> <EXACT_MASS>
576.220676599

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.88902153292777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,7S,10R,12R,13S,15R,17S,18R,21R,22S,23S,25R,29S)-12,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacosane-5,14,19,24-tetrone

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.6288227369999981

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.308022481078982

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.653164428216513

> <JCHEM_PKA_STRONGEST_BASIC>
-2.94922020505084

> <JCHEM_POLAR_SURFACE_AREA>
175.11999999999998

> <JCHEM_REFRACTIVITY>
132.17910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,7S,10R,12R,13S,15R,17S,18R,21R,22S,23S,25R,29S)-12,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacosane-5,14,19,24-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
    2.0964    1.4649    3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.6207    4.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1148    1.4323    4.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    2.3495    5.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    0.9659    4.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.2306    3.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825    0.0104    3.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0848    0.9770    1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5861    1.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5707   -0.5805    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.3551   -1.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9680   -0.7868   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.1114   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.2762    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8892    0.1783    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.7260    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.6841    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.8819    2.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4994   -2.7329    3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.5441    2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.4080    2.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6120   -0.0040    3.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.4359    1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4664   -1.3298   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.2179   -1.2562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0304   -1.0960    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318   -2.1837    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -2.3077    1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -3.2092   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -2.4769   -1.6113 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9638   -2.0577   -2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323   -0.7839   -2.8298 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1900   -1.0281   -4.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0766   -0.0600   -2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -0.0819   -1.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9718    1.0856   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.7386   -1.3956 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9353    3.1065   -1.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    1.1438   -1.3255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9487    1.6709   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    2.8396    0.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    0.8842    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    2.3579    3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    1.8124    4.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2777   -0.1600    4.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -1.0600    4.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -0.8967    2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -1.8692   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -0.6231   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    0.9545   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620   -0.5365   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.0689    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933    1.2596    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -0.3166    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -3.7703    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -2.7650    4.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -2.3646    3.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -3.3924    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    0.7526    4.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.4398    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -1.2940   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1419   -2.3410   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -4.0361   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9861   -3.5519   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -3.1162   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -0.0926   -4.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -1.6722   -4.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -1.5485   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    0.9362   -3.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866   -0.6343   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    0.0430   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    0.3413   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.7906   -3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    1.8286   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    1.7612   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944    3.5781   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    1.4884   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 31 32  1  0
 23 21  1  0
  9  8  1  1
  8  7  1  0
  6 21  1  0
  6  7  1  0
 32 35  1  0
 36 35  1  0
 12 13  1  0
 30 25  1  0
  7  2  1  0
  2  3  1  0
  3  5  1  0
  5  6  1  0
 11 39  1  0
 14 15  1  6
 13 14  1  0
 18 19  1  0
 39 37  1  0
  2  1  1  0
  9 40  1  0
 32 33  1  6
 11 24  1  6
 32 34  1  0
 25 26  1  1
 30 65  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 35 72  1  1
 29 30  1  0
 11 10  1  0
  9 10  1  0
 14 23  1  0
 40 41  2  0
 37 36  1  0
  7 47  1  6
 24 25  1  0
  6 46  1  1
 35 25  1  0
  3  4  2  0
 21 18  1  0
 16 17  2  0
 18 16  1  0
 23 60  1  1
 16 14  1  0
 21 22  1  1
 23  9  1  0
 18 20  1  6
 40 39  1  0
 37 38  1  0
 11 12  1  0
 39 77  1  6
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 37 75  1  1
 24 61  1  0
 24 62  1  0
 36 73  1  0
 36 74  1  0
 29 63  1  0
 29 64  1  0
  2 45  1  1
 15 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 33 66  1  0
 33 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
 22 59  1  0
 20 58  1  0
 38 76  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.096   1.465   3.654  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.930   0.621   4.135  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.115   1.432   4.860  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.089   2.349   5.638  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.369   0.966   4.553  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.221  -0.231   3.758  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.083   0.010   3.029  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.085   0.977   1.990  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.018   0.586   1.002  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.571  -0.581   0.334  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.561  -0.355  -1.078  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.968  -0.787  -1.576  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.197  -0.111  -0.937  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.440  -0.276   0.587  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.889   0.178   0.868  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.324  -1.726   1.037  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.701  -2.684   0.366  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.643  -1.882   2.394  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.499  -2.733   3.329  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.397  -2.544   2.204  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.455  -0.408   2.857  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.612  -0.004   3.621  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.434   0.436   1.552  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.466  -1.330  -1.697  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.937  -1.218  -1.256  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.030  -1.096   0.169  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.632  -2.184   0.719  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.826  -2.308   1.919  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.955  -3.209  -0.316  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.722  -2.477  -1.611  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.964  -2.058  -2.196  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.732  -0.784  -2.830  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.190  -1.028  -4.243  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.077  -0.060  -2.922  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.761  -0.082  -1.867  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.972   1.086  -2.444  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.069   1.739  -1.396  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.935   3.107  -1.818  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.338   1.144  -1.325  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.949   1.671  -0.064  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.298   2.840   0.073  0.00  0.00           O+0
HETATM   42  H   UNK     0       2.752   0.884   2.997  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.765   2.358   3.113  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.691   1.812   4.506  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.278  -0.160   4.822  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.149  -1.060   4.473  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.539  -0.897   2.625  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.079  -1.869  -1.436  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.021  -0.623  -2.661  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.211   0.955  -1.195  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.062  -0.537  -1.466  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.229  -0.069   1.877  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.993   1.260   0.727  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.595  -0.317   0.190  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.548  -3.770   2.977  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.064  -2.765   4.333  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.528  -2.365   3.401  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.596  -3.392   1.760  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.337   0.753   4.181  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.813   1.440   1.791  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.399  -1.294  -2.791  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.142  -2.341  -1.408  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.248  -4.036  -0.199  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.986  -3.552  -0.203  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.226  -3.116  -2.350  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.068  -0.093  -4.798  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.874  -1.672  -4.809  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.228  -1.549  -4.230  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.971   0.936  -3.362  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.787  -0.634  -3.528  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.537   0.043  -1.933  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.374   0.341  -1.055  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.375   0.791  -3.315  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.686   1.829  -2.824  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.564   1.761  -0.417  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.394   3.578  -1.151  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.929   1.488  -2.182  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    7    3    1   45                                             
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6   21    7    5   46                                             
CONECT    7    8    6    2   47                                             
CONECT    8    9    7                                                       
CONECT    9    8   40   10   23                                             
CONECT   10   11    9                                                       
CONECT   11   39   24   10   12                                             
CONECT   12   13   11   48   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   15   13   23   16                                             
CONECT   15   14   52   53   54                                             
CONECT   16   17   18   14                                                  
CONECT   17   16                                                            
CONECT   18   19   21   16   20                                             
CONECT   19   18   55   56   57                                             
CONECT   20   18   58                                                       
CONECT   21   23    6   18   22                                             
CONECT   22   21   59                                                       
CONECT   23   21   14   60    9                                             
CONECT   24   11   25   61   62                                             
CONECT   25   30   26   24   35                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   63   64                                             
CONECT   30   31   25   65   29                                             
CONECT   31   30   32                                                       
CONECT   32   31   35   33   34                                             
CONECT   33   32   66   67   68                                             
CONECT   34   32   69   70   71                                             
CONECT   35   32   36   72   25                                             
CONECT   36   35   37   73   74                                             
CONECT   37   39   36   38   75                                             
CONECT   38   37   76                                                       
CONECT   39   11   37   40   77                                             
CONECT   40    9   41   39                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   33                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

RDKit          3D

77 84  0  0  0  0  0  0  0  0999 V2000
    2.0964    1.4649    3.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.6207    4.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1148    1.4323    4.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    2.3495    5.6376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686    0.9659    4.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.2306    3.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825    0.0104    3.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0848    0.9770    1.9901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    0.5861    1.0018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5707   -0.5805    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -0.3551   -1.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9680   -0.7868   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -0.1114   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -0.2762    0.5872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8892    0.1783    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.7260    1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.6841    0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.8819    2.3936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4994   -2.7329    3.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -2.5441    2.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -0.4080    2.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6120   -0.0040    3.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    0.4359    1.5519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4664   -1.3298   -1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.2179   -1.2562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0304   -1.0960    0.1685 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₂

Average Mass

576.5950 Da

Monoisotopic Mass

576.22068 Da

IUPAC Name

(1R,3S,7S,10R,12R,13S,15R,17S,18R,21R,22S,23S,25R,29S)-12,22,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1^{15,22}.0^{1,13}.0^{3,7}.0^{3,10}.0^{17,21}.0^{25,29}]nonacosane-5,14,19,24-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2([H])C(O[C@@]3([H])C([H])([H])C(=O)O[C@@]23C([H])([H])[C@]23O[C@@]4(O[C@@]5([H])[C@]([H])(C(=O)O[C@@]5([H])[C@@]5(O[H])[C@]4([H])[C@@](C(=O)[C@]5(O[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H])C(=O)[C@@]13[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,40-17)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,19-,21+,24-,25-,26-,27+,28-,29+/m1/s1

InChI Key

GMAMWSYYSPPHAF-FDWDYJCWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Schisandra henryi var.yunnanensis	JEOL database	Li, R., et al, Eur. J. Org. Chem. 2004, 807
Schisandra micrantha	Plant	KNApSAcK
Schisandra rubriflora	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.5	ALOGPS
logP	0.63	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.18 m³·mol⁻¹	ChemAxon
Polarizability	55.89 Å³	ChemAxon
Number of Rings	8	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

Not Available

References

General References

Li, R., et al. (2004). Li, R., et al, Eur. J. Org. Chem. 2004, 807. Eur. J. Org. Chem..

Showing NP-Card for Micrandilactone A (NP0027015)

MOL for NP0027015 (Micrandilactone A)

3D MOL for NP0027015 (Micrandilactone A)

3D SDF for NP0027015 (Micrandilactone A)

3D-SDF for NP0027015 (Micrandilactone A)

PDB for NP0027015 (Micrandilactone A)

3D PDB for NP0027015 (Micrandilactone A)

SMILES for NP0027015 (Micrandilactone A)

INCHI for NP0027015 (Micrandilactone A)

Structure for NP0027015 (Micrandilactone A)

3D Structure for NP0027015 (Micrandilactone A)