NP-MRD: Showing NP-Card for {5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate (NP0186981)

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Record Information

Version

1.0

Created at

2022-09-04 02:59:50 UTC

Updated at

2022-09-04 02:59:50 UTC

NP-MRD ID

NP0186981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate

Description

{5-Hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]Dec-9-en-5-yl}methyl 3-methylbutanoate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. {5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate is found in Valeriana officinalis. {5-Hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]Dec-9-en-5-yl}methyl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191516182D          

 50 54  0  0  0  0            999 V2000
    4.0781   -3.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    3.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    4.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    5.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    5.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    6.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    6.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    7.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    7.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524    6.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    4.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    5.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    4.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    5.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    3.7270    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 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
 31 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 29 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
   -9.6976    2.7592    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2961    3.4267    0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5654    4.7265    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4618    2.5931   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1931    2.1753   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9759    2.5019    1.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2167    1.4374   -0.6918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    1.0681   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.2898   -0.9620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7233   -0.8631   -1.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7424    1.1291   -2.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7872    2.1043   -1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596    0.9466   -2.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9245   -0.2324   -1.5821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5264   -0.1976   -1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    0.7565   -1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.8796   -1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.2677    0.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7956    0.3847    0.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    0.1953    0.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0518    0.0785    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -0.1192    0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651   -0.2165    1.6050 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0129   -1.3593    1.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7582   -1.5819    0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1942   -1.9612    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980   -3.1145    1.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7517   -0.4447   -0.4932 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8655   -0.5979   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8662    0.9041    0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1913    1.8177   -0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2172    0.9757    1.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1864    0.9269    2.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0494    0.7282   -2.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.5763   -0.7333 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9225    3.3997   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8465    3.6903   -0.1024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216   -1.0565   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3927   -1.8582    0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -1.3494    0.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6557   -2.2870   -0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -2.9069    0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791   -2.6274    1.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5522   -3.9007    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -5.1927    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563   -5.5494    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2374   -6.2890    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978   -0.0313   -0.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9483    2.8553    2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9893    1.7283    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2371    3.6946   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9452    4.9452   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3021    5.5344    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9904    1.6458   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6480   -0.5901   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9764    0.8847   -3.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0836    1.0777    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -0.7344    1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844   -0.1189    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498   -2.4740   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8028   -2.1446   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738   -1.1034    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804   -3.6575    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.5276   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9145    1.2525    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3805    1.6702   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2536    0.0871    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    1.2262   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682   -0.0126   -2.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.9862   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6702   -6.5532    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -4.7931    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180   -5.4464   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2039   -6.4056   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623   -6.0506    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637   -7.2408    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125    0.7947    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 50  1  0
 50 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 42 41  1  0
 41 40  1  0
 40 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 26 27  1  0
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 28 30  1  0
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 32 33  1  0
 20 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 50  9  1  0
 38 18  1  0
 13 11  1  0
 15 14  1  0
 32 23  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  8 60  1  0
  8 61  1  0
 10 62  1  0
 11 63  1  6
 13 64  1  6
 14 65  1  6
 50100  1  1
 42 90  1  1
 46 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 48 95  1  0
 48 96  1  0
 49 97  1  0
 49 98  1  0
 49 99  1  0
 40 89  1  0
 16 66  1  0
 16 67  1  0
 18 68  1  1
 20 69  1  6
 21 70  1  0
 21 71  1  0
 23 72  1  1
 25 73  1  6
 26 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  6
 29 78  1  0
 30 79  1  1
 31 80  1  0
 32 81  1  6
 33 82  1  0
 34 83  1  6
 35 84  1  0
 36 85  1  6
 37 86  1  0
 38 87  1  1
 39 88  1  0
M  END


  Mrv1533004191516182D          

 50 54  0  0  0  0            999 V2000
    4.0781   -3.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659   -2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711   -2.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -1.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -2.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -0.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    3.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    4.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    5.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    5.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    6.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    6.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    7.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    7.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8524    6.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    5.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    4.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720    5.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757    4.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    5.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    3.7270    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 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
 31 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 29 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OCC1(O)C2OC2C2C1C(OC(=O)CC(C)C)OC=C2COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O18/c1-12(2)5-17(34)46-11-32(42)20-19(27-28(32)50-27)14(8-43-29(20)49-18(35)6-13(3)4)9-44-30-26(41)24(39)22(37)16(48-30)10-45-31-25(40)23(38)21(36)15(7-33)47-31/h8,12-13,15-16,19-31,33,36-42H,5-7,9-11H2,1-4H3

> <INCHI_KEY>
NGYOKRAMXZLLQJ-UHFFFAOYSA-N

> <FORMULA>
C32H50O18

> <MOLECULAR_WEIGHT>
722.734

> <EXACT_MASS>
722.29971477

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.4649031158732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-2.4935511030000015

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.28594302099152

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.828160672642268

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
273.11999999999995

> <JCHEM_REFRACTIVITY>
161.51750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       7.613  -7.016   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.030  -5.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.973  -4.373   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.504  -5.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.921  -3.957   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.864  -2.739   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.395  -3.749   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.812  -2.323   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.755  -1.106   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.868  -2.171   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.931  -0.111   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.874   1.107   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.348   1.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.812   1.201   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.446  -0.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.967  -0.726   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.601  -2.222   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.878  -2.652   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.244  -4.148   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.990  -1.587   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.468  -2.018   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.835  -3.514   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.581  -0.953   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.145   0.339   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.221   1.835   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.700   2.266   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.066   3.762   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.954   4.827   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.320   6.323   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.799   6.753   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.165   8.249   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.644   8.680   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.010  10.175   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.489  10.606   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.855  12.102   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.334  12.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.700  14.028   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.179  14.459   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.446  11.467   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.924  11.898   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.080   9.972   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.192   8.906   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.601   9.541   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.235   8.045   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.053   9.314   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.419  10.810   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.575   8.883   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.538   9.949   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.208   7.388   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.270   6.957   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11   14                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   14   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   49                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   31   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   29   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
{5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0,]dec-9-en-5-yl}methyl 3-methylbutanoic acid	Generator
{5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₂H₅₀O₁₈

Average Mass

722.7340 Da

Monoisotopic Mass

722.29971 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OCC1(O)C2OC2C2C1C(OC(=O)CC(C)C)OC=C2COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H50O18/c1-12(2)5-17(34)46-11-32(42)20-19(27-28(32)50-27)14(8-43-29(20)49-18(35)6-13(3)4)9-44-30-26(41)24(39)22(37)16(48-30)10-45-31-25(40)23(38)21(36)15(7-33)47-31/h8,12-13,15-16,19-31,33,36-42H,5-7,9-11H2,1-4H3

InChI Key

NGYOKRAMXZLLQJ-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

Species Name	Source	Reference
Valeriana officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.64	ALOGPS
logP	-2.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	273.12 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	161.52 m³·mol⁻¹	ChemAxon
Polarizability	72.46 Å³	ChemAxon
Number of Rings	5	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

73003397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate (NP0186981)

MOL for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)

3D MOL for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)

3D SDF for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)

3D-SDF for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)

PDB for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)

3D PDB for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)

SMILES for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)

INCHI for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)

Structure for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)

3D Structure for NP0186981 ({5-hydroxy-7-[(3-methylbutanoyl)oxy]-10-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,8-dioxatricyclo[4.4.0.0²,⁴]dec-9-en-5-yl}methyl 3-methylbutanoate)