NP-MRD: Showing NP-Card for daturamalakin B (NP0040804)

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Record Information

Version

2.0

Created at

2021-06-20 22:52:21 UTC

Updated at

2021-06-30 00:14:55 UTC

NP-MRD ID

NP0040804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daturamalakin B

Provided By

JEOL Database JEOL Logo

Description

daturamalakin B is found in Tunisian Datura metel L. daturamalakin B was first documented in 2011 (Bellila, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100523D          

 72 76  0  0  0  0            999 V2000
    3.6828    3.2290    4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    3.9612    3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    5.2798    3.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    6.2387    4.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5668    5.6716    5.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    5.9161    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    7.1318    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    5.0944    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    3.7068    1.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6065    2.9867    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6105    3.0311   -1.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6490    2.0705   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.5552    0.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8703    1.5028    1.5721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7718    0.2761    1.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2112   -0.3970    0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0530   -3.6730   -3.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -3.0872   -2.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0747   -2.4435   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -2.0062   -1.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7505   -0.8673   -2.7039 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0720    0.1894   -1.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3031   -0.3689   -1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.7838   -0.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8687    1.6609   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    3.1155    1.8620 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2019    3.8971    4.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    2.5790    4.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    2.6058    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    6.4746    4.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    7.1752    4.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    6.3486    6.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    3.7149    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    3.6008   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    4.0162   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.8682   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    1.1771   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    0.9456    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    2.4040    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    1.4175    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.3856    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    0.5842    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.9626    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -0.9054   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -2.1117    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -2.8700    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5582   -4.9018   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -5.8828   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -6.9251   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -5.9813   -4.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.6903   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.9682   -4.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -3.1789   -4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -2.5265   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.2916   -3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -0.3532   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.9726   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -1.0129   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    2.4416   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.0858   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.1661   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.0845    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    3.1167    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 20 19  2  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
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 28 17  1  0  0  0  0
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 21 20  1  0  0  0  0
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 26 24  1  0  0  0  0
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 10  9  1  0  0  0  0
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 28 29  1  0  0  0  0
 17 16  1  0  0  0  0
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  9 34  1  0  0  0  0
  8  6  1  0  0  0  0
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  2  1  1  0  0  0  0
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  3  4  1  0  0  0  0
 22 21  1  0  0  0  0
  6  7  2  0  0  0  0
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  4  5  1  0  0  0  0
  5 40  1  0  0  0  0
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 33 68  1  0  0  0  0
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 33 70  1  0  0  0  0
 10 42  1  6  0  0  0
  9 41  1  1  0  0  0
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 34 72  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
  1 35  1  0  0  0  0
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  1 37  1  0  0  0  0
 12 45  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
 31 67  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    3.6828    3.2290    4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    3.9612    3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    5.2798    3.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    6.2387    4.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    5.6716    5.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    5.9161    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    7.1318    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    5.0944    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    3.7068    1.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6065    2.9867    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6105    3.0311   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1016   -1.4090   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5515   -2.5180    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5892   -5.4162   -3.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 41  1  1
 34 71  1  0
 34 72  1  0
 11 43  1  0
 11 44  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 12 45  1  0
  4 38  1  0
  4 39  1  0
 31 67  1  0
M  END


  Mrv1652306212100523D          

 72 76  0  0  0  0            999 V2000
    3.6828    3.2290    4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    3.9612    3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    5.2798    3.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    6.2387    4.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5668    5.6716    5.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    5.9161    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    7.1318    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    5.0944    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    3.7068    1.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6065    2.9867    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6105    3.0311   -1.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6490    2.0705   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.5552    0.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8703    1.5028    1.5721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7718    0.2761    1.3728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2112   -0.3970    0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1016   -1.4090   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5515   -2.5180    0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1419   -3.6978   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -3.9585   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -5.1868   -2.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7320   -5.9177   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -5.4162   -3.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -4.0300   -3.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -3.6730   -3.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -3.0872   -2.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0747   -2.4435   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -2.0062   -1.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7505   -0.8673   -2.7039 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0720    0.1894   -1.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3031   -0.3689   -1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.7838   -0.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8687    1.6609   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    3.1155    1.8620 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2019    3.8971    4.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    2.5790    4.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    2.6058    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    6.4746    4.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    7.1752    4.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    6.3486    6.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    3.7149    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    3.6008   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    4.0162   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.8682   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    1.1771   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    0.9456    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    2.4040    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    1.4175    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.3856    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    0.5842    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.9626    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -0.9054   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -2.1117    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -2.8700    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -4.3717    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -4.9018   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -5.8828   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -6.9251   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -5.9813   -4.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.6903   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.9682   -4.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -3.1789   -4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -2.5265   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.2916   -3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -0.3532   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.9726   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -1.0129   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    2.4416   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.0858   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.1661   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.0845    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    3.1167    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 20 19  2  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 32 33  1  6  0  0  0
 28 17  1  0  0  0  0
 16 51  1  1  0  0  0
 21 20  1  0  0  0  0
 17 52  1  6  0  0  0
 26 24  1  0  0  0  0
 13 10  1  0  0  0  0
 26 20  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 28 29  1  0  0  0  0
 17 16  1  0  0  0  0
 32 30  1  0  0  0  0
 30 29  1  0  0  0  0
  9 34  1  0  0  0  0
  8  6  1  0  0  0  0
  6  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 34  1  0  0  0  0
 23 22  2  0  0  0  0
 10 11  1  0  0  0  0
 26 27  1  6  0  0  0
  2  1  1  0  0  0  0
 32 16  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
  3  4  1  0  0  0  0
 22 21  1  0  0  0  0
  6  7  2  0  0  0  0
 26 28  1  0  0  0  0
 13 46  1  1  0  0  0
 16 15  1  0  0  0  0
 28 63  1  1  0  0  0
 15 14  1  0  0  0  0
 24 25  2  0  0  0  0
 13 32  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5 40  1  0  0  0  0
 23 59  1  0  0  0  0
 22 58  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 19 55  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 30 66  1  6  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 10 42  1  6  0  0  0
  9 41  1  1  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 12 45  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
 31 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC1=O)[C@@]([H])(C([H])([H])O[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-15-11-23(34-26(33)18(15)13-29)19(14-30)21-10-9-20-17-8-7-16-5-4-6-24(31)27(16,2)22(17)12-25(32)28(20,21)3/h4,6-7,17,19-23,25,29-30,32H,5,8-14H2,1-3H3/t17-,19-,20-,21+,22-,23+,25-,27-,28-/m0/s1

> <INCHI_KEY>
KSVNZTZNIXLLPU-JUUSFCBFSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.9956423861884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1R)-2-hydroxy-1-[(1S,2R,10S,11S,14R,15S,16S)-16-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.541957623

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.496489879852678

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.75576747500503

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34604200561086607

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
130.8031

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1R)-2-hydroxy-1-[(1S,2R,10S,11S,14R,15S,16S)-16-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    3.6828    3.2290    4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    3.9612    3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    5.2798    3.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    6.2387    4.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    5.6716    5.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    5.9161    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    7.1318    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    5.0944    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    3.7068    1.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6065    2.9867    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6105    3.0311   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    2.0705   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.5552    0.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8703    1.5028    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    0.2761    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -0.3970    0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1016   -1.4090   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5515   -2.5180    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -3.6978   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -3.9585   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -5.1868   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -5.9177   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -5.4162   -3.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -4.0300   -3.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -3.6730   -3.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -3.0872   -2.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0747   -2.4435   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -2.0062   -1.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7505   -0.8673   -2.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    0.1894   -1.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3031   -0.3689   -1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.7838   -0.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8687    1.6609   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    3.1155    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    3.8971    4.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    2.5790    4.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    2.6058    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    6.4746    4.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    7.1752    4.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    6.3486    6.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    3.7149    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    3.6008   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    4.0162   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.8682   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    1.1771   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    0.9456    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    2.4040    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    1.4175    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.3856    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    0.5842    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.9626    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -0.9054   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -2.1117    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -2.8700    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -4.3717    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -4.9018   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -5.8828   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -6.9251   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -5.9813   -4.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.6903   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.9682   -4.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -3.1789   -4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -2.5265   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.2916   -3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -0.3532   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.9726   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -1.0129   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    2.4416   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.0858   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.1661   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.0845    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    3.1167    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
 32 33  1  6
 28 17  1  0
 16 51  1  1
 21 20  1  0
 17 52  1  6
 26 24  1  0
 13 10  1  0
 26 20  1  0
 10  9  1  0
  9  8  1  0
 28 29  1  0
 17 16  1  0
 32 30  1  0
 30 29  1  0
  9 34  1  0
  8  6  1  0
  6  3  1  0
  3  2  2  0
  2 34  1  0
 23 22  2  0
 10 11  1  0
 26 27  1  6
  2  1  1  0
 32 16  1  0
 11 12  1  0
 23 24  1  0
  3  4  1  0
 22 21  1  0
  6  7  2  0
 26 28  1  0
 13 46  1  1
 16 15  1  0
 28 63  1  1
 15 14  1  0
 24 25  2  0
 13 32  1  0
 30 31  1  0
  4  5  1  0
  5 40  1  0
 23 59  1  0
 22 58  1  0
 21 56  1  0
 21 57  1  0
 19 55  1  0
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 33 69  1  0
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  9 41  1  1
 34 71  1  0
 34 72  1  0
 11 43  1  0
 11 44  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 12 45  1  0
  4 38  1  0
  4 39  1  0
 31 67  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       3.683   3.229   4.087  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.906   3.961   3.030  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.607   5.280   3.061  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.922   6.239   4.173  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.567   5.672   5.433  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.969   5.916   1.873  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.975   7.132   1.715  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.402   5.094   0.952  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.182   3.707   1.289  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.607   2.987   0.032  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.611   3.031  -1.136  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.649   2.071  -1.003  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.092   1.555   0.350  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.870   1.503   1.572  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.772   0.276   1.373  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.211  -0.397   0.125  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.102  -1.409  -0.610  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.551  -2.518   0.351  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.142  -3.698  -0.347  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.998  -3.958  -1.659  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.649  -5.187  -2.258  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.732  -5.918  -3.188  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.589  -5.416  -3.670  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.164  -4.030  -3.341  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.053  -3.673  -3.735  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.154  -3.087  -2.601  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.075  -2.443  -3.657  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.314  -2.006  -1.809  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.751  -0.867  -2.704  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.072   0.189  -1.940  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.303  -0.369  -1.482  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.716   0.784  -0.751  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.869   1.661  -1.305  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.467   3.115   1.862  0.00  0.00           C+0
HETATM   35  H   UNK     0       4.202   3.897   4.779  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.017   2.579   4.664  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.454   2.606   3.621  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.991   6.475   4.179  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.363   7.175   4.087  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.762   6.349   6.103  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.404   3.715   2.063  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.247   3.601  -0.285  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.082   4.016  -1.214  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.107   2.868  -2.092  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.263   1.177  -1.124  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.962   0.946   0.630  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.490   2.404   1.643  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.304   1.418   2.506  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.738  -0.386   2.244  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.814   0.584   1.232  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.327  -0.963   0.465  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.001  -0.905  -0.986  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.300  -2.112   1.042  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.712  -2.870   0.962  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.721  -4.372   0.282  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.558  -4.902  -2.799  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.955  -5.883  -1.468  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.026  -6.925  -3.472  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.933  -5.981  -4.322  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.732  -1.690  -3.209  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.498  -1.968  -4.459  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.715  -3.179  -4.157  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.441  -2.527  -1.384  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.118  -1.292  -3.490  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.571  -0.353  -3.214  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.338   0.973  -2.656  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.607  -1.013  -2.151  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.475   2.442  -1.965  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.592   1.086  -1.889  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.435   2.166  -0.517  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.290   2.084   2.185  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.285   3.117   1.136  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3   34    1                                                  
CONECT    3    6    2    4                                                  
CONECT    4    3    5   38   39                                             
CONECT    5    4   40                                                       
CONECT    6    8    3    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   10    8   34   41                                             
CONECT   10   13    9   11   42                                             
CONECT   11   10   12   43   44                                             
CONECT   12   11   45                                                       
CONECT   13   14   10   46   32                                             
CONECT   14   13   15   47   48                                             
CONECT   15   16   14   49   50                                             
CONECT   16   51   17   32   15                                             
CONECT   17   18   28   52   16                                             
CONECT   18   19   17   53   54                                             
CONECT   19   20   18   55                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   56   57                                             
CONECT   22   23   21   58                                                  
CONECT   23   22   24   59                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   24   20   27   28                                             
CONECT   27   26   60   61   62                                             
CONECT   28   17   29   26   63                                             
CONECT   29   28   30   64   65                                             
CONECT   30   32   29   31   66                                             
CONECT   31   30   67                                                       
CONECT   32   33   30   16   13                                             
CONECT   33   32   68   69   70                                             
CONECT   34    9    2   71   72                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
    3.6828    3.2290    4.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    3.9612    3.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    5.2798    3.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    6.2387    4.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    5.6716    5.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686    5.9161    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    7.1318    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    5.0944    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815    3.7068    1.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6065    2.9867    0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6105    3.0311   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    2.0705   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.5552    0.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8703    1.5028    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    0.2761    1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112   -0.3970    0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1016   -1.4090   -0.6095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5515   -2.5180    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419   -3.6978   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -3.9585   -1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -5.1868   -2.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -5.9177   -3.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -5.4162   -3.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641   -4.0300   -3.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530   -3.6730   -3.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -3.0872   -2.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0747   -2.4435   -3.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -2.0062   -1.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7505   -0.8673   -2.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    0.1894   -1.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3031   -0.3689   -1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.7838   -0.7508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8687    1.6609   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    3.1155    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    3.8971    4.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    2.5790    4.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539    2.6058    3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    6.4746    4.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    7.1752    4.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624    6.3486    6.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    3.7149    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    3.6008   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    4.0162   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    2.8682   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    1.1771   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    0.9456    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    2.4040    1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037    1.4175    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.3856    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    0.5842    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.9626    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -0.9054   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -2.1117    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117   -2.8700    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -4.3717    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -4.9018   -2.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -5.8828   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -6.9251   -3.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -5.9813   -4.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.6903   -3.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -1.9682   -4.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -3.1789   -4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -2.5265   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.2916   -3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -0.3532   -3.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376    0.9726   -2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -1.0129   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    2.4416   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    1.0858   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4354    2.1661   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.0845    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    3.1167    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
 32 33  1  6
 28 17  1  0
 16 51  1  1
 21 20  1  0
 17 52  1  6
 26 24  1  0
 13 10  1  0
 26 20  1  0
 10  9  1  0
  9  8  1  0
 28 29  1  0
 17 16  1  0
 32 30  1  0
 30 29  1  0
  9 34  1  0
  8  6  1  0
  6  3  1  0
  3  2  2  0
  2 34  1  0
 23 22  2  0
 10 11  1  0
 26 27  1  6
  2  1  1  0
 32 16  1  0
 11 12  1  0
 23 24  1  0
  3  4  1  0
 22 21  1  0
  6  7  2  0
 26 28  1  0
 13 46  1  1
 16 15  1  0
 28 63  1  1
 15 14  1  0
 24 25  2  0
 13 32  1  0
 30 31  1  0
  4  5  1  0
  5 40  1  0
 23 59  1  0
 22 58  1  0
 21 56  1  0
 21 57  1  0
 19 55  1  0
 18 53  1  0
 18 54  1  0
 30 66  1  6
 29 64  1  0
 29 65  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 15 49  1  0
 15 50  1  0
 14 47  1  0
 14 48  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
 10 42  1  6
  9 41  1  1
 34 71  1  0
 34 72  1  0
 11 43  1  0
 11 44  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 12 45  1  0
  4 38  1  0
  4 39  1  0
 31 67  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₆

Average Mass

470.6060 Da

Monoisotopic Mass

470.26684 Da

IUPAC Name

(6R)-6-[(1R)-2-hydroxy-1-[(1S,2R,10S,11S,14R,15S,16S)-16-hydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,7-dien-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC1=O)[C@@]([H])(C([H])([H])O[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C28H38O6/c1-15-11-23(34-26(33)18(15)13-29)19(14-30)21-10-9-20-17-8-7-16-5-4-6-24(31)27(16,2)22(17)12-25(32)28(20,21)3/h4,6-7,17,19-23,25,29-30,32H,5,8-14H2,1-3H3/t17-,19-,20-,21+,22-,23+,25-,27-,28-/m0/s1

InChI Key

KSVNZTZNIXLLPU-JUUSFCBFSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tunisian Datura metel L.	JEOL database	Bellila, A., et al, Phytochem. 72, 2031 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.92	ALOGPS
logP	2.54	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.76	ChemAxon
pKa (Strongest Basic)	-0.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.8 m³·mol⁻¹	ChemAxon
Polarizability	53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Bellila, A., et al. (2011). Bellila, A., et al, Phytochem. 72, 2031 (2011). Phytochem..

Showing NP-Card for daturamalakin B (NP0040804)

MOL for NP0040804 (daturamalakin B)

3D MOL for NP0040804 (daturamalakin B)

3D SDF for NP0040804 (daturamalakin B)

3D-SDF for NP0040804 (daturamalakin B)

PDB for NP0040804 (daturamalakin B)

3D PDB for NP0040804 (daturamalakin B)

SMILES for NP0040804 (daturamalakin B)

INCHI for NP0040804 (daturamalakin B)

Structure for NP0040804 (daturamalakin B)

3D Structure for NP0040804 (daturamalakin B)