NP-MRD: Showing NP-Card for cystodione E (NP0043326)

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Record Information

Version

1.0

Created at

2021-06-21 00:45:58 UTC

Updated at

2021-06-30 00:18:56 UTC

NP-MRD ID

NP0043326

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cystodione E

Provided By

JEOL Database JEOL Logo

Description

(2R,5S)-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. cystodione E is found in Cystoseira usneoides. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on (2R,5S)-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102453D          

 74 75  0  0  0  0            999 V2000
    0.7791    5.4856   -3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    5.1095   -2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    4.2264   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    4.7174   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    6.1881   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    3.8015    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    2.4354    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.5947    1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.9513   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.8447   -1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.2902   -3.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1274    1.8892   -3.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.6525   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.6216   -3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    0.4644   -2.8675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3667   -0.0516   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2871   -1.3428    3.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484   -0.4155    3.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6181   -2.8256    3.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5818   -3.2997    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -4.4738    2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6414   -0.4541    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.2341    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.5737    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.7677    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -1.9220    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -1.4792   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -2.6237   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -3.2024   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -1.1558    3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.8593    5.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.0946    5.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.8073    5.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -1.3102    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.3906    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.0169    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    1.2398    2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5995   -3.0429    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  2  0  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
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 13 14  1  0  0  0  0
 33 24  1  0  0  0  0
 10  3  2  0  0  0  0
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  3  4  1  0  0  0  0
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 24 26  1  0  0  0  0
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 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 15  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
 15 16  1  0  0  0  0
 28 29  1  0  0  0  0
  7  9  2  0  0  0  0
 28 30  1  0  0  0  0
 16 18  1  0  0  0  0
 28 31  1  1  0  0  0
  4  5  1  0  0  0  0
 33 34  2  0  0  0  0
  6 41  1  0  0  0  0
  9 43  1  0  0  0  0
  8 42  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  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
 11 44  1  0  0  0  0
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 23 61  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
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 27 65  1  1  0  0  0
 32 73  1  0  0  0  0
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 25 62  1  0  0  0  0
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 29 66  1  0  0  0  0
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 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
M  END

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    0.7791    5.4856   -3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    5.1095   -2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    4.2264   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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 33 24  1  0
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  3  4  1  0
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 26 27  1  0
 27 32  1  0
 32 33  1  0
 13 15  1  0
 24 25  1  0
  7  8  1  0
 27 28  1  0
 15 16  1  0
 28 29  1  0
  7  9  2  0
 28 30  1  0
 16 18  1  0
 28 31  1  1
  4  5  1  0
 33 34  2  0
  6 41  1  0
  9 43  1  0
  8 42  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
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 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 27 65  1  1
 32 73  1  0
 32 74  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
M  END


  Mrv1652306212102453D          

 74 75  0  0  0  0            999 V2000
    0.7791    5.4856   -3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    5.1095   -2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    4.2264   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    4.7174   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    6.1881   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    3.8015    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    2.4354    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.5947    1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.9513   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.8447   -1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.2902   -3.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1274    1.8892   -3.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.6525   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.6216   -3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    0.4644   -2.8675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3667   -0.0516   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253   -1.2550   -1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500    0.9846   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    0.8234    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    1.9798    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -0.4554    1.4895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0042   -0.6101    1.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4498   -1.9247    1.7323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0353   -2.1515    1.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3252   -2.3785   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -1.0345    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.3428    3.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484   -0.4155    3.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9930   -0.8276    5.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.3456    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    0.9119    3.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -2.8256    3.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5818   -3.2997    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -4.4738    2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    4.6111   -3.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    6.0989   -4.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    6.0870   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    6.3835    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    6.7438   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    6.5743   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    4.1498    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    0.6716    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.8830   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.4631   -3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    3.0281   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    2.7391   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -1.1576   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.4600   -3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -1.2740   -2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -0.2505   -3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    1.3958   -3.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    1.9557   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    1.7370    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5057    2.8918    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.2037    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -1.3254    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -0.4541    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.2341    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.5737    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.7677    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -1.9220    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -1.4792   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -2.6237   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -3.2024   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -1.1558    3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.8593    5.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.0946    5.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.8073    5.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -1.3102    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.3906    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.0169    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    1.2398    2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -3.2888    4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -3.0429    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  2  0  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 33 24  1  0  0  0  0
 10  3  2  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  2  0  0  0  0
  4  6  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 15  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  0  0  0  0
 15 16  1  0  0  0  0
 28 29  1  0  0  0  0
  7  9  2  0  0  0  0
 28 30  1  0  0  0  0
 16 18  1  0  0  0  0
 28 31  1  1  0  0  0
  4  5  1  0  0  0  0
 33 34  2  0  0  0  0
  6 41  1  0  0  0  0
  9 43  1  0  0  0  0
  8 42  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  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
 11 44  1  0  0  0  0
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 18 52  1  0  0  0  0
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 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 27 65  1  1  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1(O[C@@]([H])(C([H])([H])C1=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6/c1-18(9-8-12-28(6)24(31)17-25(34-28)27(4,5)32)13-22(29)14-19(2)10-11-21-16-23(30)15-20(3)26(21)33-7/h10,13,15-16,25,30,32H,8-9,11-12,14,17H2,1-7H3/b18-13-,19-10+/t25-,28+/m0/s1

> <INCHI_KEY>
OLSVQUVPVVOGCZ-YGKGSFJWSA-N

> <FORMULA>
C28H40O6

> <MOLECULAR_WEIGHT>
472.622

> <EXACT_MASS>
472.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13066867206311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S)-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.591882709999999

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.057381341750443

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.99646549726004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1016391980457785

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
135.94379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S)-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    0.7791    5.4856   -3.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    5.1095   -2.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    4.2264   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    4.7174   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    6.1881   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7912    3.8015    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    2.4354    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.5947    1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.9513   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.8447   -1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.2902   -3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    1.8892   -3.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.6525   -3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -0.6216   -3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478    0.4644   -2.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.0516   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253   -1.2550   -1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4500    0.9846   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1239    1.9798    1.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -0.4554    1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.6101    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -1.9247    1.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -2.1515    1.4144 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3252   -2.3785   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -1.0345    1.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.3428    3.2201 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484   -0.4155    3.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9930   -0.8276    5.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.3456    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    0.9119    3.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -2.8256    3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -3.2997    2.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531   -4.4738    2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    4.6111   -3.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    6.0989   -4.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785    6.0870   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    6.3835    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    6.7438   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    6.5743   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    4.1498    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    0.6716    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.8830   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    1.4631   -3.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    3.0281   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856    2.7391   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -1.1576   -4.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.4600   -3.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -1.2740   -2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -0.2505   -3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7963    1.9557   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4555    0.2341    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.5737    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.7677    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -1.9220    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -1.4792   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -2.6237   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -3.2024   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -1.1558    3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.8593    5.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.0946    5.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.8073    5.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2388   -0.0169    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    1.2398    2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -3.2888    4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -3.0429    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 20  1  0
  3  2  1  0
 16 17  2  0
  9 10  1  0
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  2  1  1  0
 21 22  1  0
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 13 14  1  0
 33 24  1  0
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 27 32  1  0
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 16 18  1  0
 28 31  1  1
  4  5  1  0
 33 34  2  0
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 31 72  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       0.779   5.486  -3.487  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.362   5.109  -2.712  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.005   4.226  -1.726  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.421   4.717  -0.476  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.510   6.188  -0.186  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.791   3.801   0.518  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.694   2.435   0.283  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.048   1.595   1.295  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.236   1.951  -0.936  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.122   2.845  -1.960  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.685   2.290  -3.251  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.127   1.889  -3.089  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.665   0.653  -3.118  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.903  -0.622  -3.369  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.148   0.464  -2.868  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.367  -0.052  -1.452  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.425  -1.255  -1.209  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.450   0.985  -0.373  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.056   0.823   0.906  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.124   1.980   1.869  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.495  -0.455   1.490  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.004  -0.610   1.176  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.450  -1.925   1.732  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.035  -2.151   1.414  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.325  -2.378  -0.063  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.845  -1.034   1.870  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.287  -1.343   3.220  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.448  -0.416   3.663  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.993  -0.828   5.034  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.592  -0.346   2.646  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.929   0.912   3.830  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.618  -2.826   3.204  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.582  -3.300   2.244  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.253  -4.474   2.128  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.292   4.611  -3.902  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.427   6.099  -4.322  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.478   6.087  -2.898  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.382   6.383   0.884  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.278   6.744  -0.704  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.486   6.574  -0.495  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.141   4.150   1.487  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.838   0.672   1.041  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.139   0.883  -1.102  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.049   1.463  -3.581  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.624   3.028  -4.059  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.786   2.739  -2.902  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.338  -1.158  -4.219  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.848  -0.460  -3.598  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.946  -1.274  -2.491  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.578  -0.251  -3.578  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.710   1.396  -3.004  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.796   1.956  -0.714  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.786   1.737   2.707  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.506   2.892   1.398  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.128   2.204   2.265  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.057  -1.325   1.135  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.641  -0.454   2.578  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.456   0.234   1.609  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.850  -0.574   0.092  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.038  -2.768   1.347  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.599  -1.922   2.820  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.130  -1.479  -0.653  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.383  -2.624  -0.218  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.272  -3.202  -0.467  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.424  -1.156   3.875  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.189  -0.859   5.778  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.722  -0.095   5.399  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.480  -1.807   5.006  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.094  -1.310   2.525  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.342   0.391   2.960  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.239  -0.017   1.664  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.642   1.240   2.951  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.506  -3.289   4.186  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.599  -3.043   2.775  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3    2   10    4                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   38   39   40                                             
CONECT    6    7    4   41                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   42                                                       
CONECT    9   10    7   43                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10   12   44   45                                             
CONECT   12   11   13   46                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   47   48   49                                             
CONECT   15   13   16   50   51                                             
CONECT   16   17   15   18                                                  
CONECT   17   16                                                            
CONECT   18   19   16   52                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   53   54   55                                             
CONECT   21   19   22   56   57                                             
CONECT   22   21   23   58   59                                             
CONECT   23   22   24   60   61                                             
CONECT   24   23   33   26   25                                             
CONECT   25   24   62   63   64                                             
CONECT   26   24   27                                                       
CONECT   27   26   32   28   65                                             
CONECT   28   27   29   30   31                                             
CONECT   29   28   66   67   68                                             
CONECT   30   28   69   70   71                                             
CONECT   31   28   72                                                       
CONECT   32   27   33   73   74                                             
CONECT   33   24   32   34                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
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    0.5096    6.1881   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0475    1.5947    1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.9513   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221    2.8447   -1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.2902   -3.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9930   -0.8276    5.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5923   -0.3456    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    0.9119    3.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2531   -4.4738    2.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    4.6111   -3.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5057    2.8918    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.2037    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -1.3254    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -0.4541    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.2341    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.5737    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -2.7677    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -1.9220    2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -1.4792   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -2.6237   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -3.2024   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242   -1.1558    3.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -0.8593    5.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -0.0946    5.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.8073    5.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -1.3102    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.3906    2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.0169    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    1.2398    2.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -3.2888    4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -3.0429    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
 19 20  1  0
  3  2  1  0
 16 17  2  0
  9 10  1  0
 19 21  1  0
  2  1  1  0
 21 22  1  0
  6  7  1  0
 22 23  1  0
 24 23  1  6
 10 11  1  0
 13 14  1  0
 33 24  1  0
 10  3  2  0
 11 12  1  0
  3  4  1  0
 12 13  2  0
  4  6  2  0
 24 26  1  0
 26 27  1  0
 27 32  1  0
 32 33  1  0
 13 15  1  0
 24 25  1  0
  7  8  1  0
 27 28  1  0
 15 16  1  0
 28 29  1  0
  7  9  2  0
 28 30  1  0
 16 18  1  0
 28 31  1  1
  4  5  1  0
 33 34  2  0
  6 41  1  0
  9 43  1  0
  8 42  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 27 65  1  1
 32 73  1  0
 32 74  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₆

Average Mass

472.6220 Da

Monoisotopic Mass

472.28249 Da

IUPAC Name

(2R,5S)-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one

Traditional Name

(2R,5S)-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dien-1-yl]-5-(2-hydroxypropan-2-yl)-2-methyloxolan-3-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1(O[C@@]([H])(C([H])([H])C1=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O6/c1-18(9-8-12-28(6)24(31)17-25(34-28)27(4,5)32)13-22(29)14-19(2)10-11-21-16-23(30)15-20(3)26(21)33-7/h10,13,15-16,25,30,32H,8-9,11-12,14,17H2,1-7H3/b18-13-,19-10+/t25-,28+/m0/s1

InChI Key

OLSVQUVPVVOGCZ-YGKGSFJWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, 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, 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, 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, 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
Cystoseira usneoides	JEOL database	Reyes, C., et al, J. Nat. Prod. 76, 621 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
M-cresol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Toluene
Phenol
Monocyclic benzene moiety
3-furanone
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Oxolane
Tertiary alcohol
Ketone
Cyclic ketone
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	4.77	ALOGPS
logP	5.59	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	10	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.94 m³·mol⁻¹	ChemAxon
Polarizability	53.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30770827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665625

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641 ]
Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326 ]
Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005 ]
Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468 ]
Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426 ]
Reyes, C., et al. (2013). Reyes, C., et al, J. Nat. Prod. 76, 621 (2013). J. Nat. Prod..

Showing NP-Card for cystodione E (NP0043326)

MOL for NP0043326 (cystodione E)

3D MOL for NP0043326 (cystodione E)

3D SDF for NP0043326 (cystodione E)

3D-SDF for NP0043326 (cystodione E)

PDB for NP0043326 (cystodione E)

3D PDB for NP0043326 (cystodione E)

SMILES for NP0043326 (cystodione E)

INCHI for NP0043326 (cystodione E)

Structure for NP0043326 (cystodione E)

3D Structure for NP0043326 (cystodione E)