NP-MRD: Showing NP-Card for 11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid (NP0303989)

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Record Information

Version

2.0

Created at

2022-09-10 18:45:57 UTC

Updated at

2022-09-10 18:45:58 UTC

NP-MRD ID

NP0303989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid

Description

11,19-Dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on 11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220462D          

 47 48  0  0  0  0            999 V2000
   12.8539    4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8539    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4249    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4249    4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9960    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9960    4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    4.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    2.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -3.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -4.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -4.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -3.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -2.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -3.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2828    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2828    4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9973    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7117    4.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9973    2.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 32 40  1  0  0  0  0
 30 41  1  0  0  0  0
 27 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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   -7.5628    0.5457    2.1369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3493   -0.9114    2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7857   -1.6988    1.1504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8282   -3.1972    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859   -1.4067    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846   -0.7291    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -1.8991   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -1.7138   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -2.3296   -2.2711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.9884   -0.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3756   -0.8876    2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706   -0.4097    2.0481 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2875   -1.7516    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3839   -1.3823   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8854    0.9731   -1.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.4017    0.5126   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5324    2.2250   -2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2070    3.7190    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 38  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 37  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 14 13  1  0
 13 11  1  0
 11 12  1  0
 11  9  1  0
  9 10  1  0
  9  8  2  0
  8  6  1  0
  6  7  2  0
  6  4  1  0
  4  5  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 47  1  0
 45 46  2  0
 38 24  1  0
 37 29  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 14 66  1  1
 16 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  1
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  1
 22 79  1  0
 23 80  1  0
 23 81  1  0
 24 82  1  1
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 28 87  1  0
 28 88  1  0
 28 89  1  0
 29 90  1  6
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 33 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  1
 35 99  1  0
 35100  1  0
 35101  1  0
 36102  1  0
 13 64  1  0
 13 65  1  0
 11 60  1  1
 12 61  1  0
 12 62  1  0
 12 63  1  0
 10 59  1  0
  8 58  1  0
  4 54  1  6
  5 55  1  0
  5 56  1  0
  5 57  1  0
  3 52  1  0
  3 53  1  0
  2 51  1  1
  1 48  1  0
  1 49  1  0
  1 50  1  0
 39103  1  0
 39104  1  0
 40105  1  1
 41106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  6
 44112  1  0
 44113  1  0
 44114  1  0
 47115  1  0
M  END


  Mrv1652309102220462D          

 47 48  0  0  0  0            999 V2000
   12.8539    4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8539    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4249    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4249    4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9960    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9960    4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    4.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    2.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2815    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236   -1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4236   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -2.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -3.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947   -3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -4.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -4.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890   -3.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -2.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -3.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2828    4.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2828    4.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9973    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7117    4.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9973    2.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 32 40  1  0  0  0  0
 30 41  1  0  0  0  0
 27 41  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC=CC(C)C(O)CC1CCC(C)(O1)C1CCC(C)(O1)C(C)O)CC(C)C(O)=CC(=O)C(C)CC(C)CC(C)CC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O8/c1-24(19-28(5)34(42)23-35(43)29(6)20-25(2)18-26(3)21-30(7)37(44)45)12-11-13-27(4)33(41)22-32-14-16-39(10,46-32)36-15-17-38(9,47-36)31(8)40/h11,13,23-33,36,40-42H,12,14-22H2,1-10H3,(H,44,45)

> <INCHI_KEY>
QYNFKUAGTMNTQY-UHFFFAOYSA-N

> <FORMULA>
C39H68O8

> <MOLECULAR_WEIGHT>
664.965

> <EXACT_MASS>
664.49141915

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
78.75348077607501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid

> <JCHEM_LOGP>
7.8245807580000015

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.769839072381792

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.799938029082964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8771473381942494

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
189.82380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      23.994   9.258   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.994   7.718   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.660   6.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.327   7.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.327   9.258   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.993   6.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.659   7.718   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.659   9.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.325   6.948   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.992   7.718   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.325   5.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.992   4.638   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.658   5.408   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.992   3.098   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.325   2.328   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.658   2.328   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.658   0.788   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.992   0.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.324   0.018   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.324  -1.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.991  -2.292   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.991  -3.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.324  -4.602   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.657  -4.602   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.323  -3.832   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.657  -6.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.323  -6.912   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.162  -8.443   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.656  -8.763   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.886  -7.430   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.640  -8.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.856  -6.285   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.324  -6.446   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.698  -5.039   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.842  -4.009   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.698  -2.978   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.747  -2.763   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.279  -2.924   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.121  -1.356   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.176  -4.779   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.917  -6.285   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      25.328   6.948   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.661   7.718   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.661   9.258   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.995   6.948   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      29.329   7.718   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      27.995   5.408   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   41                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   41                                             
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   40                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   32                                                       
CONECT   41   30   27                                                       
CONECT   42    2   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Value	Source
11,19-Dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoate	Generator

Chemical Formula

C₃₉H₆₈O₈

Average Mass

664.9650 Da

Monoisotopic Mass

664.49142 Da

IUPAC Name

11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid

Traditional Name

11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolane]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid

CAS Registry Number

Not Available

SMILES

CC(CC=CC(C)C(O)CC1CCC(C)(O1)C1CCC(C)(O1)C(C)O)CC(C)C(O)=CC(=O)C(C)CC(C)CC(C)CC(C)C(O)=O

InChI Identifier

InChI=1S/C39H68O8/c1-24(19-28(5)34(42)23-35(43)29(6)20-25(2)18-26(3)21-30(7)37(44)45)12-11-13-27(4)33(41)22-32-14-16-39(10,46-32)36-15-17-38(9,47-36)31(8)40/h11,13,23-33,36,40-42H,12,14-22H2,1-10H3,(H,44,45)

InChI Key

QYNFKUAGTMNTQY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Hydroxyeicosapolyenoic acid
Eicosanoid
Diterpenoid
Long-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acid
Fatty acyl
Unsaturated fatty acid
Vinylogous acid
Enone
Alpha,beta-unsaturated ketone
Acryloyl-group
Oxolane
Ketone
Secondary alcohol
Oxacycle
Ether
Monocarboxylic acid or derivatives
Enol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	7.82	ChemAxon
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	189.82 m³·mol⁻¹	ChemAxon
Polarizability	78.75 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

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

85047663

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid (NP0303989)

MOL for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)

3D MOL for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)

3D SDF for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)

3D-SDF for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)

PDB for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)

3D PDB for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)

SMILES for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)

INCHI for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)

Structure for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)

3D Structure for NP0303989 (11,19-dihydroxy-20-[5'-(1-hydroxyethyl)-2,5'-dimethyl-[2,2'-bioxolan]-5-yl]-2,4,6,8,12,14,18-heptamethyl-9-oxoicosa-10,16-dienoic acid)