NP-MRD: Showing NP-Card for renillin D (NP0028082)

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Record Information

Version

2.0

Created at

2021-06-19 20:04:01 UTC

Updated at

2021-06-29 23:54:38 UTC

NP-MRD ID

NP0028082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

renillin D

Provided By

JEOL Database JEOL Logo

Description

renillin D is found in Renilla reniformis. renillin D was first documented in 2005 (Barsby, T., et al.). Based on a literature review very few articles have been published on Renillin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122043D          

 78 81  0  0  0  0            999 V2000
   -2.1706    6.0438   -3.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    6.1271   -1.9137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4543    4.8240   -1.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4472    3.7173   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    3.8674   -1.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    2.5130   -1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.3363   -1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0202    1.0302   -2.8046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4417    0.9031   -3.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6912   -0.4393   -3.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.6039   -5.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.4434   -3.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -1.4427   -2.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3455   -2.2258   -2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.8061   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -3.4589   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3291   -2.2112    0.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7924    0.7190    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3709   -0.3459    3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.4410    3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -1.4582   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.7713    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -4.1531    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -2.8551    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -2.7932    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -1.2543   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  1  0  0  0
 19 21  1  0  0  0  0
  7  6  1  0  0  0  0
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 26 65  1  6  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  6  0  0  0
 12 13  1  0  0  0  0
  6  4  1  0  0  0  0
 26 21  1  0  0  0  0
  4  3  1  0  0  0  0
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  3  2  1  0  0  0  0
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  4  5  2  0  0  0  0
  7 37  1  0  0  0  0
 22 23  1  0  0  0  0
 31 32  1  0  0  0  0
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  2  1  1  0  0  0  0
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 33 34  1  0  0  0  0
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M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.1706    6.0438   -3.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    6.1271   -1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    4.8240   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0318    2.5130   -1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.3363   -1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4417    0.9031   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -0.4393   -3.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.6039   -5.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1649   -1.4427   -2.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3455   -2.2258   -2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.8061   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8088   -2.7932    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -1.2543   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4322   -1.8832   -4.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.3432   -4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.1456    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -0.0651    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    1.5165    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  1
 19 21  1  0
  7  6  1  0
  7  8  1  0
 21 22  1  0
  8  9  1  0
 26 65  1  6
  9 10  1  0
 17 18  1  0
 10 12  2  0
 19 20  1  6
 12 13  1  0
  6  4  1  0
 26 21  1  0
  4  3  1  0
 10 11  1  0
  3  2  1  0
 13 19  1  0
  4  5  2  0
  7 37  1  0
 22 23  1  0
 31 32  1  0
 23 24  1  0
 27 26  1  0
 23 25  2  0
 37 32  1  0
 15 16  2  0
 37 26  1  0
 32 33  1  0
 19 17  1  0
  2  1  1  0
 17 15  1  0
 33 34  1  0
 15 14  1  0
 34 35  1  0
 34 36  2  0
 30 27  1  0
 30 29  1  0
 27 29  1  0
 37 38  1  1
 31 30  1  0
 13 14  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  6
 21 61  1  6
  7 46  1  1
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 12 54  1  0
 11 51  1  0
 11 52  1  0
 11 53  1  0
 13 55  1  1
 17 56  1  1
 38 76  1  0
 38 77  1  0
 38 78  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 20 60  1  0
  3 44  1  0
  3 45  1  0
  2 42  1  0
  2 43  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 30 69  1  1
M  END


  Mrv1652306192122043D          

 78 81  0  0  0  0            999 V2000
   -2.1706    6.0438   -3.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    6.1271   -1.9137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4543    4.8240   -1.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4472    3.7173   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    3.8674   -1.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    2.5130   -1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.3363   -1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0202    1.0302   -2.8046 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4417    0.9031   -3.2637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6912   -0.4393   -3.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.6039   -5.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.4434   -3.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -1.4427   -2.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3455   -2.2258   -2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.8061   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -3.4589   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -2.4660   -0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5977   -3.6231    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -2.0941   -0.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8333   -3.3192   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.0910   -0.1255 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6088   -1.1545    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.2537    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.4535    3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.5887    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.1983   -0.5084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8290   -2.3256    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1760   -3.3186    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -2.9292   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -2.2112    0.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0864   -0.9709    0.1269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3424   -0.0040   -0.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4600   -0.4957   -2.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6137   -0.2055   -2.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757   -0.8019   -4.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    0.4500   -2.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.1911   -0.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7924    0.7190    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    7.0074   -3.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    5.7930   -3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    5.2881   -3.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    6.4102   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164    6.9282   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    4.9924   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    4.4950   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.6056   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.1203   -3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    1.8215   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    1.0834   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    1.6924   -3.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.5751   -5.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    0.1701   -5.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -0.5230   -5.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -2.3699   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.4345   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -1.5939    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -3.8085    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -3.4108    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -4.5564    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -3.1490   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.0992   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.3064    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.3459    3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.4410    3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -1.4582   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.7713    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -4.1531    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -2.8551    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -2.7932    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -1.2543   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.4687    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    0.9670   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.6102   -4.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322   -1.8832   -4.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.3432   -4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.1456    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -0.0651    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    1.5165    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  1  0  0  0
 19 21  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  0  0  0  0
  8  9  1  0  0  0  0
 26 65  1  6  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 10 12  2  0  0  0  0
 19 20  1  6  0  0  0
 12 13  1  0  0  0  0
  6  4  1  0  0  0  0
 26 21  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
  3  2  1  0  0  0  0
 13 19  1  0  0  0  0
  4  5  2  0  0  0  0
  7 37  1  0  0  0  0
 22 23  1  0  0  0  0
 31 32  1  0  0  0  0
 23 24  1  0  0  0  0
 27 26  1  0  0  0  0
 23 25  2  0  0  0  0
 37 32  1  0  0  0  0
 15 16  2  0  0  0  0
 37 26  1  0  0  0  0
 32 33  1  0  0  0  0
 19 17  1  0  0  0  0
  2  1  1  0  0  0  0
 17 15  1  0  0  0  0
 33 34  1  0  0  0  0
 15 14  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 30 27  1  0  0  0  0
 30 29  1  0  0  0  0
 27 29  1  0  0  0  0
 37 38  1  1  0  0  0
 31 30  1  0  0  0  0
 13 14  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  6  0  0  0
 21 61  1  6  0  0  0
  7 46  1  1  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 12 54  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 13 55  1  1  0  0  0
 17 56  1  1  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 20 60  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 30 69  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0028082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]3(C([H])([H])[H])[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O10/c1-8-9-22(31)36-18-11-10-14(2)12-21-28(33,15(3)25(32)37-21)24(35-17(5)30)23-26(18,6)19(34-16(4)29)13-20-27(23,7)38-20/h12,15,18-21,23-24,33H,8-11,13H2,1-7H3/b14-12-/t15-,18+,19-,20+,21-,23+,24+,26-,27+,28-/m0/s1

> <INCHI_KEY>
JYKZNLVAPYOOQZ-QWTARDHPSA-N

> <FORMULA>
C28H40O10

> <MOLECULAR_WEIGHT>
536.618

> <EXACT_MASS>
536.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.46572970582492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4R,7S,8Z,12R,13S,14S,16R,18S)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0^{3,7}.0^{16,18}]octadec-8-en-12-yl butanoate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.1264600519999997

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.355478254804321

> <JCHEM_PKA_STRONGEST_BASIC>
-3.955513811348589

> <JCHEM_POLAR_SURFACE_AREA>
137.96

> <JCHEM_REFRACTIVITY>
132.02820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R,7S,8Z,12R,13S,14S,16R,18S)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0^{3,7}.0^{16,18}]octadec-8-en-12-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
   -2.1706    6.0438   -3.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    6.1271   -1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    4.8240   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    3.7173   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    3.8674   -1.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    2.5130   -1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.3363   -1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0202    1.0302   -2.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.9031   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -0.4393   -3.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.6039   -5.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.4434   -3.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -1.4427   -2.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3455   -2.2258   -2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.8061   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -3.4589   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -2.4660   -0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5977   -3.6231    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -2.0941   -0.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8333   -3.3192   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.0910   -0.1255 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6088   -1.1545    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.2537    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.4535    3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.5887    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.1983   -0.5084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8290   -2.3256    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1760   -3.3186    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -2.9292   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -2.2112    0.4258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0864   -0.9709    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -0.0040   -0.7948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4600   -0.4957   -2.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5757   -0.8019   -4.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443    0.4500   -2.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.1911   -0.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7924    0.7190    1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4316    4.4950   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.6056   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.1203   -3.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    1.8215   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    1.0834   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    1.6924   -3.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -1.5751   -5.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4703    0.1701   -5.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -0.5230   -5.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -2.3699   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.4345   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -1.5939    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -3.8085    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -3.4108    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -4.5564    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -3.1490   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8257   -0.0992   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.3064    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.3459    3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.4410    3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -1.4582   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.7713    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -4.1531    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -2.8551    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088   -2.7932    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -1.2543   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.4687    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    0.9670   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.6102   -4.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322   -1.8832   -4.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.3432   -4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.1456    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -0.0651    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    1.5165    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  1
 19 21  1  0
  7  6  1  0
  7  8  1  0
 21 22  1  0
  8  9  1  0
 26 65  1  6
  9 10  1  0
 17 18  1  0
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 13 19  1  0
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  7 37  1  0
 22 23  1  0
 31 32  1  0
 23 24  1  0
 27 26  1  0
 23 25  2  0
 37 32  1  0
 15 16  2  0
 37 26  1  0
 32 33  1  0
 19 17  1  0
  2  1  1  0
 17 15  1  0
 33 34  1  0
 15 14  1  0
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 27 29  1  0
 37 38  1  1
 31 30  1  0
 13 14  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  6
 21 61  1  6
  7 46  1  1
  8 47  1  0
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 12 54  1  0
 11 51  1  0
 11 52  1  0
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 38 76  1  0
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 28 68  1  0
 18 57  1  0
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  3 44  1  0
  3 45  1  0
  2 42  1  0
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 24 64  1  0
  1 39  1  0
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 35 73  1  0
 35 74  1  0
 35 75  1  0
 30 69  1  1
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      -2.171   6.044  -3.430  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.057   6.127  -1.914  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.454   4.824  -1.224  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.447   3.717  -1.431  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.281   3.867  -1.764  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.032   2.513  -1.166  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.185   1.336  -1.298  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.020   1.030  -2.805  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.442   0.903  -3.264  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.691  -0.439  -3.920  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.088  -0.604  -5.295  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.400  -1.443  -3.369  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.165  -1.443  -2.075  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.345  -2.226  -2.303  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.721  -2.806  -1.130  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.744  -3.459  -0.996  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.738  -2.466  -0.038  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.598  -3.623   0.941  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.481  -2.094  -0.847  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.833  -3.319  -1.224  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.492  -1.091  -0.126  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.609  -1.155   1.319  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.425  -0.254   1.931  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.395  -0.454   3.414  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.095   0.589   1.353  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.036  -1.198  -0.508  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.829  -2.326   0.216  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.176  -3.319   1.135  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.791  -2.929  -0.682  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.329  -2.211   0.426  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.086  -0.971   0.127  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.342  -0.004  -0.795  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.460  -0.496  -2.146  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.614  -0.206  -2.808  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.576  -0.802  -4.181  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.544   0.450  -2.363  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.826   0.191  -0.398  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.792   0.719   1.066  0.00  0.00           C+0
HETATM   39  H   UNK     0      -1.912   7.007  -3.880  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.192   5.793  -3.733  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.495   5.288  -3.842  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.034   6.410  -1.641  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.716   6.928  -1.559  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.534   4.992  -0.144  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.432   4.495  -1.595  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.218   1.606  -0.860  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.551   0.120  -3.076  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.491   1.821  -3.402  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.137   1.083  -2.441  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.661   1.692  -3.994  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.330  -1.575  -5.740  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.470   0.170  -5.969  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.002  -0.523  -5.257  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.502  -2.370  -3.938  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.526  -0.435  -1.841  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.163  -1.594   0.469  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.551  -3.809   1.450  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.854  -3.411   1.713  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.322  -4.556   0.439  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.181  -3.149  -1.928  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.826  -0.099  -0.429  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.017   0.306   3.895  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.371  -0.346   3.781  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.791  -1.441   3.663  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.056  -1.458  -1.573  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.282  -3.771   0.719  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.852  -4.153   1.361  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.933  -2.855   2.096  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.809  -2.793   1.204  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.055  -1.254  -0.301  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.303  -0.469   1.077  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.850   0.967  -0.733  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.527  -0.610  -4.686  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.432  -1.883  -4.112  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.771  -0.343  -4.761  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.817   1.146   1.317  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.006  -0.065   1.799  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.529   1.517   1.219  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42   43                                             
CONECT    3    4    2   44   45                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4                                                       
CONECT    7    6    8   37   46                                             
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10    9   12   11                                                  
CONECT   11   10   51   52   53                                             
CONECT   12   10   13   54                                                  
CONECT   13   12   19   14   55                                             
CONECT   14   15   13                                                       
CONECT   15   16   17   14                                                  
CONECT   16   15                                                            
CONECT   17   18   19   15   56                                             
CONECT   18   17   57   58   59                                             
CONECT   19   21   20   13   17                                             
CONECT   20   19   60                                                       
CONECT   21   19   22   26   61                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   62   63   64                                             
CONECT   25   23                                                            
CONECT   26   65   21   27   37                                             
CONECT   27   28   26   30   29                                             
CONECT   28   27   66   67   68                                             
CONECT   29   30   27                                                       
CONECT   30   27   29   31   69                                             
CONECT   31   32   30   70   71                                             
CONECT   32   31   37   33   72                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   73   74   75                                             
CONECT   36   34                                                            
CONECT   37    7   32   26   38                                             
CONECT   38   37   76   77   78                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

RDKit          3D

78 81  0  0  0  0  0  0  0  0999 V2000
   -2.1706    6.0438   -3.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    6.1271   -1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    4.8240   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    3.7173   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2809    3.8674   -1.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    2.5130   -1.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852    1.3363   -1.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0202    1.0302   -2.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    0.9031   -3.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6912   -0.4393   -3.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -0.6039   -5.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004   -1.4434   -3.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -1.4427   -2.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3455   -2.2258   -2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.8061   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -3.4589   -0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -2.4660   -0.0382 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5977   -3.6231    0.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -2.0941   -0.8466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8333   -3.3192   -1.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.0910   -0.1255 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6088   -1.1545    1.3185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254   -0.2537    1.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.4535    3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.5887    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.1983   -0.5084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8290   -2.3256    0.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1760   -3.3186    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -2.9292   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0864   -0.9709    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5022   -2.3699   -3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -0.4345   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -1.5939    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -3.8085    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -3.4108    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0172    0.3064    3.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2817   -3.7713    0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -4.1531    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -2.8551    2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0547   -1.2543   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.4687    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    0.9670   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5267   -0.6102   -4.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322   -1.8832   -4.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.3432   -4.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.1456    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -0.0651    1.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    1.5165    1.2186 H   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

C₂₈H₄₀O₁₀

Average Mass

536.6180 Da

Monoisotopic Mass

536.26215 Da

IUPAC Name

(1S,2R,3S,4R,7S,8Z,12R,13S,14S,16R,18S)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0^{3,7}.0^{16,18}]octadec-8-en-12-yl butanoate

Traditional Name

(1S,2R,3S,4R,7S,8Z,12R,13S,14S,16R,18S)-2,14-bis(acetyloxy)-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.0^{3,7}.0^{16,18}]octadec-8-en-12-yl butanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])O[C@@]3(C([H])([H])[H])[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O10/c1-8-9-22(31)36-18-11-10-14(2)12-21-28(33,15(3)25(32)37-21)24(35-17(5)30)23-26(18,6)19(34-16(4)29)13-20-27(23,7)38-20/h12,15,18-21,23-24,33H,8-11,13H2,1-7H3/b14-12-/t15-,18+,19-,20+,21-,23+,24+,26-,27+,28-/m0/s1

InChI Key

JYKZNLVAPYOOQZ-QWTARDHPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Renilla reniformis	JEOL database	Barsby, T., et al, J. Nat. Prod. 68, 511 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Oxepane
Gamma butyrolactone
Fatty acyl
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.81	ALOGPS
logP	2.13	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.03 m³·mol⁻¹	ChemAxon
Polarizability	55.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10480647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21778082

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Barsby, T., et al. (2005). Barsby, T., et al, J. Nat. Prod. 68, 511 (2005). J. Nat. Prod..

Showing NP-Card for renillin D (NP0028082)

MOL for NP0028082 (renillin D)

3D MOL for NP0028082 (renillin D)

3D SDF for NP0028082 (renillin D)

3D-SDF for NP0028082 (renillin D)

PDB for NP0028082 (renillin D)

3D PDB for NP0028082 (renillin D)

SMILES for NP0028082 (renillin D)

INCHI for NP0028082 (renillin D)

Structure for NP0028082 (renillin D)

3D Structure for NP0028082 (renillin D)