NP-MRD: Showing NP-Card for cinnacasside C (NP0034182)

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Record Information

Version

2.0

Created at

2021-06-20 17:59:04 UTC

Updated at

2021-06-30 00:04:24 UTC

NP-MRD ID

NP0034182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cinnacasside C

Provided By

JEOL Database JEOL Logo

Description

Cinnacasside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. cinnacasside C is found in Cinnamomum cassia. cinnacasside C was first documented in 2009 (Liao, S. -G., et al.). Based on a literature review very few articles have been published on Cinnacasside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119593D          

 72 74  0  0  0  0            999 V2000
   -0.3072    6.7912    3.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    5.4002    4.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    4.5691    3.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    4.9442    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    3.1297    3.7630 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0107    2.1315    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    1.9138    4.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.9383    3.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    0.7004    4.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.1498    2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    0.3602    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.5420    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.9438   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.8301   -1.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2391   -3.2074   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1817   -2.4736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4039   -1.6471   -3.6086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0369   -1.6195   -2.9511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0666   -2.4908   -3.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2394   -3.9908   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -2.0510   -5.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -2.2906   -2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -2.0269   -1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.3897    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.5682    1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    2.8249    0.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1017    3.6205    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.8893    0.2418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3376    5.6945    0.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2965    7.0541    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    4.6914   -1.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3245    5.9468   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    3.8484   -1.7785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3225    3.5887   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    2.5349   -1.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1295    1.8519   -1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1219    7.3577    4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    3.0241    4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6637   -0.6419    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1214   -3.8836   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -3.1432   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6959   -2.6586   -3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4168   -4.3314   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -4.2530   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -4.5687   -3.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -2.5973   -5.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.2147   -5.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.9887   -5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -2.4048   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.3541    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    5.4527    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    5.6780    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    5.2569    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    7.0444   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    4.1799   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    5.7156   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    4.4129   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    2.9103   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    1.8955   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    1.0296   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
  8  9  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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  7  8  2  0  0  0  0
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 27 26  1  0  0  0  0
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  8 10  1  0  0  0  0
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 36 72  1  0  0  0  0
 29 64  1  0  0  0  0
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  7 42  1  0  0  0  0
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  5 40  1  0  0  0  0
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  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 12 45  1  0  0  0  0
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 17 52  1  0  0  0  0
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 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
M  END

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
   -0.3072    6.7912    3.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    5.4002    4.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    4.5691    3.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    4.9442    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    3.1297    3.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    2.1315    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    1.9138    4.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.9383    3.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7654   -0.9438   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2666   -2.2906   -2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -2.0269   -1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.3897    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.5682    1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 54  1  1
 17 52  1  0
 17 53  1  0
 16 50  1  0
 16 51  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
M  END


  Mrv1652306202119593D          

 72 74  0  0  0  0            999 V2000
   -0.3072    6.7912    3.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    5.4002    4.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    4.5691    3.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    4.9442    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    3.1297    3.7630 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0107    2.1315    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    1.9138    4.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.9383    3.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    0.7004    4.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.1498    2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    0.3602    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.5420    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.9438   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.8301   -1.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2391   -3.2074   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1817   -2.4736 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4039   -1.6471   -3.6086 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0369   -1.6195   -2.9511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0666   -2.4908   -3.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2394   -3.9908   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -2.0510   -5.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -2.2906   -2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -2.0269   -1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.3897    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.5682    1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    2.8249    0.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1017    3.6205    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.8893    0.2418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3376    5.6945    0.7956 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2965    7.0541    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    4.6914   -1.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3245    5.9468   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    3.8484   -1.7785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3225    3.5887   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    2.5349   -1.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1295    1.8519   -1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    7.0760    4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    7.0293    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    7.3577    4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    3.0241    4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    2.9014    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    2.4982    5.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    1.3417    5.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.6419    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.8637    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.6094    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -3.8836   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -3.1432   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -3.6856   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -1.4585   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -0.0863   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -2.6586   -3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -1.0003   -4.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -0.5831   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -4.3314   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -4.2530   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -4.5687   -3.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -2.5973   -5.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.2147   -5.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.9887   -5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -2.4048   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.3541    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    5.4527    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    5.6780    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    5.2569    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    7.0444   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    4.1799   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    5.7156   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    4.4129   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    2.9103   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    1.8955   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    1.0296   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
  8  9  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
 33 34  1  0  0  0  0
  5  3  1  0  0  0  0
 35 36  1  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
 29 30  1  0  0  0  0
 11 12  1  0  0  0  0
 26 35  1  0  0  0  0
 12 13  2  0  0  0  0
 35 33  1  0  0  0  0
 14 13  1  1  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 33 31  1  0  0  0  0
 24  6  2  0  0  0  0
 31 28  1  0  0  0  0
 23 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
 28 27  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  2  0  0  0  0
 19 20  1  0  0  0  0
 27 26  1  0  0  0  0
 19 21  1  0  0  0  0
  8 10  1  0  0  0  0
 19 22  1  1  0  0  0
 28 29  1  0  0  0  0
 26 25  1  0  0  0  0
 26 62  1  6  0  0  0
 31 67  1  1  0  0  0
 32 68  1  0  0  0  0
 33 69  1  6  0  0  0
 34 70  1  0  0  0  0
 35 71  1  1  0  0  0
 36 72  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 28 63  1  6  0  0  0
 30 66  1  0  0  0  0
  7 42  1  0  0  0  0
 10 44  1  0  0  0  0
  9 43  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 18 54  1  1  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(\C([H])=C(/[H])[C@]2(O[C@@]([H])(C([H])([H])C2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O11/c1-24(2,32)17-6-8-25(3,36-17)7-5-13-9-15(27)10-14(11-18(28)33-4)22(13)35-23-21(31)20(30)19(29)16(12-26)34-23/h5,7,9-10,16-17,19-21,23,26-27,29-32H,6,8,11-12H2,1-4H3/b7-5+/t16-,17+,19-,20+,21-,23+,25-/m1/s1

> <INCHI_KEY>
CWNBWXAITUWZFQ-IVEHAFNCSA-N

> <FORMULA>
C25H36O11

> <MOLECULAR_WEIGHT>
512.552

> <EXACT_MASS>
512.225761979

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.78712269859282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{5-hydroxy-3-[(E)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}acetate

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.18033979033333325

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.198020186472785

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.675475247059154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923473674062

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
126.9955

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl {5-hydroxy-3-[(E)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
   -0.3072    6.7912    3.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    5.4002    4.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    4.5691    3.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    4.9442    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    3.1297    3.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    2.1315    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    1.9138    4.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.9383    3.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    0.7004    4.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.1498    2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    0.3602    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.5420    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.9438   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.8301   -1.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2391   -3.2074   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1817   -2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -1.6471   -3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -1.6195   -2.9511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0666   -2.4908   -3.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2394   -3.9908   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -2.0510   -5.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -2.2906   -2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -2.0269   -1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.3897    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.5682    1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    2.8249    0.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1017    3.6205    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.8893    0.2418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3376    5.6945    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    7.0541    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    4.6914   -1.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3245    5.9468   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    3.8484   -1.7785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3225    3.5887   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    2.5349   -1.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1295    1.8519   -1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    7.0760    4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    7.0293    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    7.3577    4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    3.0241    4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    2.9014    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    2.4982    5.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    1.3417    5.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.6419    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.8637    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.6094    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -3.8836   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -3.1432   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -3.6856   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -1.4585   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -0.0863   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -2.6586   -3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -1.0003   -4.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -0.5831   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -4.3314   -2.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -4.2530   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -4.5687   -3.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -2.5973   -5.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.2147   -5.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.9887   -5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -2.4048   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.3541    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    5.4527    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    5.6780    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    5.2569    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    7.0444   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    4.1799   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    5.7156   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    4.4129   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    2.9103   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    1.8955   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    1.0296   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
  8  9  1  0
 31 32  1  0
  6  5  1  0
 33 34  1  0
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  3  4  2  0
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 24 25  1  0
 29 30  1  0
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 14 13  1  1
 14 23  1  0
 11 24  1  0
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 31 28  1  0
 23 18  1  0
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 17 16  1  0
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  7  8  2  0
 19 20  1  0
 27 26  1  0
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  8 10  1  0
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 22 61  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.307   6.791   3.895  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.565   5.400   4.101  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.326   4.569   3.487  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.277   4.944   2.812  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.050   3.130   3.763  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.011   2.131   3.350  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.084   1.914   4.237  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.034   0.938   3.963  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.074   0.700   4.811  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.935   0.150   2.826  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.896   0.360   1.909  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.748  -0.542   0.755  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.765  -0.944  -0.027  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.640  -1.830  -1.244  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.239  -3.207  -0.948  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.287  -1.182  -2.474  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.404  -1.647  -3.609  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.037  -1.619  -2.951  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.067  -2.491  -3.589  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.239  -3.991  -3.546  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.366  -2.051  -5.022  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.267  -2.291  -2.822  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.250  -2.027  -1.579  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.958   1.390   2.152  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.046   1.568   1.226  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.031   2.825   0.518  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.102   3.620   0.903  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.153   4.889   0.242  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.338   5.694   0.796  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.297   7.054   0.375  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.299   4.691  -1.272  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.325   5.947  -1.961  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.134   3.848  -1.779  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.323   3.589  -3.179  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.031   2.535  -1.002  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.129   1.852  -1.499  0.00  0.00           O+0
HETATM   37  H   UNK     0       0.632   7.076   4.380  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.279   7.029   2.828  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.122   7.358   4.354  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.216   3.024   4.843  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.006   2.901   3.284  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.153   2.498   5.151  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.039   1.342   5.540  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.664  -0.642   2.673  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.729  -0.864   0.545  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.777  -0.609   0.198  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.121  -3.884  -1.802  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.305  -3.143  -0.704  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.722  -3.686  -0.107  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.337  -1.458  -2.612  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.242  -0.086  -2.414  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.696  -2.659  -3.907  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.465  -1.000  -4.488  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.678  -0.583  -2.895  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.417  -4.331  -2.520  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.109  -4.253  -4.155  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.617  -4.569  -3.912  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.227  -2.597  -5.425  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.488  -2.215  -5.686  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.634  -0.989  -5.054  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.002  -2.405  -1.888  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.965   3.354   0.750  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.235   5.453   0.454  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.334   5.678   1.890  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.292   5.257   0.482  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.094   7.044  -0.586  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.243   4.180  -1.503  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.198   5.716  -2.906  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.804   4.413  -1.709  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.348   2.910  -3.400  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.892   1.896  -1.234  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.199   1.030  -0.980  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   40   41                                             
CONECT    6    5   24    7                                                  
CONECT    7    6    8   42                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8   43                                                       
CONECT   10   11    8   44                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   23   16   15                                             
CONECT   15   14   47   48   49                                             
CONECT   16   17   14   50   51                                             
CONECT   17   18   16   52   53                                             
CONECT   18   23   17   19   54                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   55   56   57                                             
CONECT   21   19   58   59   60                                             
CONECT   22   19   61                                                       
CONECT   23   14   18                                                       
CONECT   24   25   11    6                                                  
CONECT   25   24   26                                                       
CONECT   26   35   27   25   62                                             
CONECT   27   28   26                                                       
CONECT   28   31   27   29   63                                             
CONECT   29   30   28   64   65                                             
CONECT   30   29   66                                                       
CONECT   31   32   33   28   67                                             
CONECT   32   31   68                                                       
CONECT   33   34   35   31   69                                             
CONECT   34   33   70                                                       
CONECT   35   36   26   33   71                                             
CONECT   36   35   72                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
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   -0.5647    5.4002    4.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    4.5691    3.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    4.9442    2.8122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    3.1297    3.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    2.1315    3.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    1.9138    4.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340    0.9383    3.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0741    0.7004    4.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    0.1498    2.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    0.3602    1.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -0.5420    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -0.9438   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -1.8301   -1.2441 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2391   -3.2074   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -1.1817   -2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -1.6471   -3.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -1.6195   -2.9511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0666   -2.4908   -3.5894 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2394   -3.9908   -3.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -2.0510   -5.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -2.2906   -2.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -2.0269   -1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.3897    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.5682    1.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313    2.8249    0.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1017    3.6205    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    4.8893    0.2418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3376    5.6945    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965    7.0541    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    4.6914   -1.2722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3245    5.9468   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    3.8484   -1.7785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3225    3.5887   -3.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    2.5349   -1.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1295    1.8519   -1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    7.0760    4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    7.0293    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1219    7.3577    4.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    3.0241    4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    2.9014    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    2.4982    5.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    1.3417    5.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -0.6419    2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.8637    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.6094    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -3.8836   -1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -3.1432   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -3.6856   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -1.4585   -2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -0.0863   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1091   -4.2530   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -4.5687   -3.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -2.5973   -5.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -2.2147   -5.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -0.9887   -5.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016   -2.4048   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.3541    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    5.4527    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    5.6780    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2919    5.2569    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    7.0444   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    4.1799   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    5.7156   -2.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    4.4129   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    2.9103   -3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    1.8955   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    1.0296   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0
  8  9  1  0
 31 32  1  0
  6  5  1  0
 33 34  1  0
  5  3  1  0
 35 36  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 24 25  1  0
 29 30  1  0
 11 12  1  0
 26 35  1  0
 12 13  2  0
 35 33  1  0
 14 13  1  1
 14 23  1  0
 11 24  1  0
 33 31  1  0
 24  6  2  0
 31 28  1  0
 23 18  1  0
 18 17  1  0
 17 16  1  0
 16 14  1  0
  6  7  1  0
 14 15  1  0
 28 27  1  0
 18 19  1  0
  7  8  2  0
 19 20  1  0
 27 26  1  0
 19 21  1  0
  8 10  1  0
 19 22  1  1
 28 29  1  0
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 32 68  1  0
 33 69  1  6
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 35 71  1  1
 36 72  1  0
 29 64  1  0
 29 65  1  0
 28 63  1  6
 30 66  1  0
  7 42  1  0
 10 44  1  0
  9 43  1  0
  5 40  1  0
  5 41  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 12 45  1  0
 13 46  1  0
 18 54  1  1
 17 52  1  0
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 15 48  1  0
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 20 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₁₁

Average Mass

512.5520 Da

Monoisotopic Mass

512.22576 Da

IUPAC Name

methyl 2-{5-hydroxy-3-[(E)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}acetate

Traditional Name

methyl {5-hydroxy-3-[(E)-2-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(\C([H])=C(/[H])[C@]2(O[C@@]([H])(C([H])([H])C2([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C25H36O11/c1-24(2,32)17-6-8-25(3,36-17)7-5-13-9-15(27)10-14(11-18(28)33-4)22(13)35-23-21(31)20(30)19(29)16(12-26)34-23/h5,7,9-10,16-17,19-21,23,26-27,29-32H,6,8,11-12H2,1-4H3/b7-5+/t16-,17+,19-,20+,21-,23+,25-/m1/s1

InChI Key

CWNBWXAITUWZFQ-IVEHAFNCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Cinnamomum aromaticum	JEOL database	Liao, S. -G., et al, Tetrahedron 65, 883 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Methyl ester
Tertiary alcohol
Oxolane
Secondary alcohol
Carboxylic acid ester
Acetal
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.37	ALOGPS
logP	0.18	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	127 m³·mol⁻¹	ChemAxon
Polarizability	52.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25214691

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liao, S. -G., et al. (2009). Liao, S. -G., et al, Tetrahedron 65, 883 (2009). Tetrahedron.

Showing NP-Card for cinnacasside C (NP0034182)

MOL for NP0034182 (cinnacasside C)

3D MOL for NP0034182 (cinnacasside C)

3D SDF for NP0034182 (cinnacasside C)

3D-SDF for NP0034182 (cinnacasside C)

PDB for NP0034182 (cinnacasside C)

3D PDB for NP0034182 (cinnacasside C)

SMILES for NP0034182 (cinnacasside C)

INCHI for NP0034182 (cinnacasside C)

Structure for NP0034182 (cinnacasside C)

3D Structure for NP0034182 (cinnacasside C)