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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:50:56 UTC

Update Date

2021-09-23 16:50:56 UTC

HMDB ID

HMDB0302317

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lappaol H

Description

Lappaol h is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Lappaol h is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Lappaol h can be found in burdock, which makes lappaol h a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241223402D          

 54 58  0  0  0  0            999 V2000
   -0.5814    3.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    4.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    4.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    4.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    5.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    5.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    4.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    4.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -1.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -5.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660   -4.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -4.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    5.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    4.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172    2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -0.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -2.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  2  0  0  0  0
  2  3  1  0  0  0  0
  2 42  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 53  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 48  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  END

HMDB0302317
     RDKit          3D
Lappaol H
100104  0  0  0  0  0  0  0  0999 V2000
   -8.0801    0.6503   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7792   -0.2973   -2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8483   -1.3002   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -1.3792   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -2.3564   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045   -2.3391    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -2.5773    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -1.0375    1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -1.2261    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332   -0.1222    4.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    0.1628    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    0.0789    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.2259   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    1.1236   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.1805   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    2.4794   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    2.6100   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    2.2305   -2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    2.7454   -2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    1.1999   -2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.1375   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -0.6667   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -1.5488   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -2.0344    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.9160    1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -3.3190    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.6205    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -2.1569    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -0.7430   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -0.3014   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    0.4536   -1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.2922   -3.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.6941    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.1607    1.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802    0.9971    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.1908    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    2.4433    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154    1.5043    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670    1.7367    0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    0.2888    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177   -0.6629    1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430   -1.8897    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    0.0799    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.2847   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    2.4555   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    2.5683    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    3.8456    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    4.9852    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    1.4336    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    1.5631    2.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -3.2791   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972   -3.2489   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -2.2589   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1332   -2.1811   -3.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.2415   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8604    1.3682   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647    0.1516   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1692   -3.1821    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7681   -2.0810    3.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9008   -0.2969    4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -0.8687   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    0.1566   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.9350   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    0.3370   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    2.5124    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    3.2970   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    1.5642   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -0.0020   -3.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -0.8208   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -1.9071   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -3.9735    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -2.4061    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -3.8523    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -2.8019    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9397    1.3671   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2379    0.2095   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    1.6314    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    0.8954    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    2.9361   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367    3.4008   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5185    1.0602    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074   -2.5694    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -1.6272    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -2.3143    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   -0.8621    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.3943   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    3.3834   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770    5.9065    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    4.9111   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3236   -4.0103   -3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -2.8429   -4.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
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 18 19  2  0
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 49 50  1  0
  5 51  2  0
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 53 54  1  0
 53  3  1  0
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 51 98  1  0
 52 99  1  0
 54100  1  0
M  END


  Mrv0541 02241223402D          

 54 58  0  0  0  0            999 V2000
   -0.5814    3.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    4.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255    4.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016    4.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9793    1.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    5.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5227    4.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    4.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4262   -3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2212    2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9107    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -5.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -5.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5227   -3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7647   -4.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2724    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    4.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5821   -2.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  2  0  0  0  0
  2  3  1  0  0  0  0
  2 42  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 53  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 16 27  1  0  0  0  0
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 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302317

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C(O)C(CO)C1=CC(CC2COC(=O)C2CC2=CC(C(CO)C(O)C3=CC=C(O)C(OC)=C3)=C(O)C(OC)=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O14/c1-50-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(52-3)38(26)47)9-24-19-54-40(49)25(24)10-21-12-27(39(48)35(14-21)53-4)29(18-42)37(46)23-6-8-31(44)33(16-23)51-2/h5-8,11-16,24-25,28-29,36-37,41-48H,9-10,17-19H2,1-4H3

> <INCHI_KEY>
ZBAWFXNLUOUBMU-UHFFFAOYSA-N

> <FORMULA>
C40H46O14

> <MOLECULAR_WEIGHT>
750.7848

> <EXACT_MASS>
750.28875618

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
76.2664106415445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-bis({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)oxolan-2-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.920114459666668

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.849316709604027

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.412626671332822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7104756162002

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
196.83300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302317
     RDKit          3D
Lappaol H
100104  0  0  0  0  0  0  0  0999 V2000
   -8.0801    0.6503   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7792   -0.2973   -2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8483   -1.3002   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -1.3792   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -2.3564   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045   -2.3391    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -2.5773    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -1.0375    1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -1.2261    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332   -0.1222    4.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    0.1628    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    0.0789    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.2259   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    1.1236   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.1805   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    2.4794   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    2.6100   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    2.2305   -2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    2.7454   -2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    1.1999   -2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.1375   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -0.6667   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -1.5488   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -2.0344    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.9160    1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -3.3190    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.6205    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -2.1569    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -0.7430   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -0.3014   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    0.4536   -1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.2922   -3.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.6941    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.1607    1.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802    0.9971    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.1908    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    2.4433    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154    1.5043    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670    1.7367    0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    0.2888    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177   -0.6629    1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430   -1.8897    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    0.0799    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.2847   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    2.4555   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    2.5683    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    3.8456    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    4.9852    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    1.4336    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    1.5631    2.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -3.2791   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972   -3.2489   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -2.2589   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1332   -2.1811   -3.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.2415   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8604    1.3682   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647    0.1516   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162   -0.6210    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -3.1821    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -3.1638    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979   -0.8829    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -2.0810    3.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.5874    3.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   -0.2969    4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -0.8687   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    0.1566   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.9350   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    0.3370   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    2.5124    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    3.2970   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    1.5642   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -0.0020   -3.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -0.8208   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -1.9071   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -3.9735    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -2.4061    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -3.8523    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -2.8019    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.1518   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    1.3671   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    0.7758   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    0.2095   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    1.6314    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    0.8954    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    2.9361   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367    3.4008   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5185    1.0602    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074   -2.5694    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -1.6272    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -2.3143    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   -0.8621    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.3943   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    3.3834   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770    5.9065    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    4.9111   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    5.0830    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255    2.4736    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818   -4.0769   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236   -4.0103   -3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -2.8429   -4.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 24 27  2  0
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 33 34  1  0
 33 35  1  0
 35 36  2  0
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 40 41  1  0
 41 42  1  0
 40 43  2  0
 29 44  2  0
 13 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  2  0
 49 50  1  0
  5 51  2  0
 51 52  1  0
 52 53  2  0
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 53  3  1  0
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 20 15  1  0
 44 22  1  0
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  1 55  1  0
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  4 58  1  0
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 51 98  1  0
 52 99  1  0
 54100  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.085   6.810   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.796   8.259   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.101   9.273   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.550   8.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.521  -1.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.811  -2.753   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.260  -3.333   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.550  -4.781   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.825   3.333   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.695   2.029   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.681   1.014   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.550  -0.290   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.709  11.013   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.260  10.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.260   8.694   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.709   8.114   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.013   8.983   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.695  -1.884   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.405  -3.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.101  -4.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.956  -5.506   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.796  -6.520   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.593   1.594   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.027   3.043   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.013   4.202   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.158   5.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.854   6.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.405   6.230   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.405   4.781   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.564   3.912   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.433   2.608   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.681 -11.013   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.129 -10.434   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.274  -8.838   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.970  -7.969   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.260  -6.375   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.709  -5.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.868  -6.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.723  -8.259   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.027  -8.983   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.654  10.579   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.508   8.983   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.811   8.114   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.376   6.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.219   5.796   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.219   4.347   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.376   3.333   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.376   1.884   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.074   1.014   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.219  -0.580   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.940  -1.594   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.796  -3.043   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.654  -3.622   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.087  -5.216   0.000  0.00  0.00           O+0
CONECT    1    2   45                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6   50                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10   47                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   16   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   21   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   34   38   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42    2   41   43                                                  
CONECT   43   15   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45    1   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47    9   46   48                                                  
CONECT   48   11   47   49                                                  
CONECT   49   48   50                                                       
CONECT   50    5   49   51                                                  
CONECT   51   50   52                                                       
CONECT   52   20   51   53                                                  
CONECT   53    6   52   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

COMPND    HMDB0302317
HETATM    1  C1  UNL     1      -8.080   0.650  -1.058  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.779  -0.297  -2.064  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.848  -1.300  -1.772  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.231  -1.379  -0.544  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.300  -2.356  -0.206  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.705  -2.339   1.140  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.349  -2.577   1.072  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.928  -1.038   1.876  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.223  -1.226   3.227  1.00  0.00           C  
HETATM   10  O3  UNL     1      -4.333  -0.122   4.016  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.470   0.163   1.164  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.637   0.079   0.074  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.210   1.226  -0.583  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.299   1.124  -1.753  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.834   1.181  -1.345  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.510   2.479  -0.648  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.884   2.610  -0.928  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.052   2.230  -2.277  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.940   2.745  -2.997  1.00  0.00           O  
HETATM   20  C15 UNL     1       0.030   1.200  -2.565  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.669  -0.138  -2.884  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.536  -0.667  -1.843  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.070  -1.549  -0.898  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.890  -2.034   0.109  1.00  0.00           C  
HETATM   25  O6  UNL     1       1.357  -2.916   1.025  1.00  0.00           O  
HETATM   26  C20 UNL     1       0.018  -3.319   0.956  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.215  -1.621   0.165  1.00  0.00           C  
HETATM   28  O7  UNL     1       3.962  -2.157   1.204  1.00  0.00           O  
HETATM   29  C22 UNL     1       3.717  -0.743  -0.759  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.110  -0.301  -0.669  1.00  0.00           C  
HETATM   31  C24 UNL     1       5.530   0.454  -1.922  1.00  0.00           C  
HETATM   32  O8  UNL     1       5.429  -0.292  -3.068  1.00  0.00           O  
HETATM   33  C25 UNL     1       5.317   0.694   0.473  1.00  0.00           C  
HETATM   34  O9  UNL     1       4.991   0.161   1.713  1.00  0.00           O  
HETATM   35  C26 UNL     1       6.780   0.997   0.506  1.00  0.00           C  
HETATM   36  C27 UNL     1       7.284   2.191   0.041  1.00  0.00           C  
HETATM   37  C28 UNL     1       8.642   2.443   0.085  1.00  0.00           C  
HETATM   38  C29 UNL     1       9.515   1.504   0.594  1.00  0.00           C  
HETATM   39  O10 UNL     1      10.867   1.737   0.646  1.00  0.00           O  
HETATM   40  C30 UNL     1       9.037   0.289   1.071  1.00  0.00           C  
HETATM   41  O11 UNL     1       9.918  -0.663   1.587  1.00  0.00           O  
HETATM   42  C31 UNL     1       9.343  -1.890   2.058  1.00  0.00           C  
HETATM   43  C32 UNL     1       7.679   0.080   1.008  1.00  0.00           C  
HETATM   44  C33 UNL     1       2.861  -0.285  -1.747  1.00  0.00           C  
HETATM   45  C34 UNL     1      -3.625   2.456  -0.143  1.00  0.00           C  
HETATM   46  C35 UNL     1      -4.461   2.568   0.947  1.00  0.00           C  
HETATM   47  O12 UNL     1      -4.866   3.846   1.373  1.00  0.00           O  
HETATM   48  C36 UNL     1      -4.410   4.985   0.675  1.00  0.00           C  
HETATM   49  C37 UNL     1      -4.882   1.434   1.597  1.00  0.00           C  
HETATM   50  O13 UNL     1      -5.726   1.563   2.693  1.00  0.00           O  
HETATM   51  C38 UNL     1      -5.001  -3.279  -1.173  1.00  0.00           C  
HETATM   52  C39 UNL     1      -5.597  -3.249  -2.440  1.00  0.00           C  
HETATM   53  C40 UNL     1      -6.515  -2.259  -2.726  1.00  0.00           C  
HETATM   54  O14 UNL     1      -7.133  -2.181  -3.959  1.00  0.00           O  
HETATM   55  H1  UNL     1      -7.146   1.242  -0.830  1.00  0.00           H  
HETATM   56  H2  UNL     1      -8.860   1.368  -1.383  1.00  0.00           H  
HETATM   57  H3  UNL     1      -8.365   0.152  -0.121  1.00  0.00           H  
HETATM   58  H4  UNL     1      -6.516  -0.621   0.189  1.00  0.00           H  
HETATM   59  H5  UNL     1      -5.169  -3.182   1.735  1.00  0.00           H  
HETATM   60  H6  UNL     1      -3.108  -3.164   0.339  1.00  0.00           H  
HETATM   61  H7  UNL     1      -5.998  -0.883   2.144  1.00  0.00           H  
HETATM   62  H8  UNL     1      -4.768  -2.081   3.708  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.193  -1.587   3.045  1.00  0.00           H  
HETATM   64  H10 UNL     1      -4.901  -0.297   4.806  1.00  0.00           H  
HETATM   65  H11 UNL     1      -3.276  -0.869  -0.334  1.00  0.00           H  
HETATM   66  H12 UNL     1      -2.443   0.157  -2.278  1.00  0.00           H  
HETATM   67  H13 UNL     1      -2.465   1.935  -2.462  1.00  0.00           H  
HETATM   68  H14 UNL     1      -0.575   0.337  -0.670  1.00  0.00           H  
HETATM   69  H15 UNL     1      -0.757   2.512   0.407  1.00  0.00           H  
HETATM   70  H16 UNL     1      -1.028   3.297  -1.201  1.00  0.00           H  
HETATM   71  H17 UNL     1      -0.555   1.564  -3.450  1.00  0.00           H  
HETATM   72  H18 UNL     1       1.188  -0.002  -3.865  1.00  0.00           H  
HETATM   73  H19 UNL     1      -0.192  -0.821  -3.133  1.00  0.00           H  
HETATM   74  H20 UNL     1       0.048  -1.907  -0.907  1.00  0.00           H  
HETATM   75  H21 UNL     1      -0.232  -3.974   1.828  1.00  0.00           H  
HETATM   76  H22 UNL     1      -0.631  -2.406   0.963  1.00  0.00           H  
HETATM   77  H23 UNL     1      -0.203  -3.852   0.018  1.00  0.00           H  
HETATM   78  H24 UNL     1       3.606  -2.802   1.888  1.00  0.00           H  
HETATM   79  H25 UNL     1       5.775  -1.152  -0.542  1.00  0.00           H  
HETATM   80  H26 UNL     1       4.940   1.367  -2.003  1.00  0.00           H  
HETATM   81  H27 UNL     1       6.600   0.776  -1.847  1.00  0.00           H  
HETATM   82  H28 UNL     1       5.238   0.209  -3.876  1.00  0.00           H  
HETATM   83  H29 UNL     1       4.763   1.631   0.252  1.00  0.00           H  
HETATM   84  H30 UNL     1       5.100   0.895   2.367  1.00  0.00           H  
HETATM   85  H31 UNL     1       6.594   2.936  -0.363  1.00  0.00           H  
HETATM   86  H32 UNL     1       9.037   3.401  -0.288  1.00  0.00           H  
HETATM   87  H33 UNL     1      11.518   1.060   1.016  1.00  0.00           H  
HETATM   88  H34 UNL     1      10.107  -2.569   2.453  1.00  0.00           H  
HETATM   89  H35 UNL     1       8.582  -1.627   2.835  1.00  0.00           H  
HETATM   90  H36 UNL     1       8.782  -2.314   1.197  1.00  0.00           H  
HETATM   91  H37 UNL     1       7.268  -0.862   1.372  1.00  0.00           H  
HETATM   92  H38 UNL     1       3.226   0.394  -2.480  1.00  0.00           H  
HETATM   93  H39 UNL     1      -3.307   3.383  -0.651  1.00  0.00           H  
HETATM   94  H40 UNL     1      -4.877   5.906   1.028  1.00  0.00           H  
HETATM   95  H41 UNL     1      -4.637   4.911  -0.427  1.00  0.00           H  
HETATM   96  H42 UNL     1      -3.290   5.083   0.720  1.00  0.00           H  
HETATM   97  H43 UNL     1      -6.025   2.474   3.010  1.00  0.00           H  
HETATM   98  H44 UNL     1      -4.282  -4.077  -0.967  1.00  0.00           H  
HETATM   99  H45 UNL     1      -5.324  -4.010  -3.178  1.00  0.00           H  
HETATM  100  H46 UNL     1      -6.933  -2.843  -4.685  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4    4   53
CONECT    4    5   58
CONECT    5    6   51   51
CONECT    6    7    8   59
CONECT    7   60
CONECT    8    9   11   61
CONECT    9   10   62   63
CONECT   10   64
CONECT   11   12   12   49
CONECT   12   13   65
CONECT   13   14   45   45
CONECT   14   15   66   67
CONECT   15   16   20   68
CONECT   16   17   69   70
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   71
CONECT   21   22   72   73
CONECT   22   23   23   44
CONECT   23   24   74
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   75   76   77
CONECT   27   28   29
CONECT   28   78
CONECT   29   30   44   44
CONECT   30   31   33   79
CONECT   31   32   80   81
CONECT   32   82
CONECT   33   34   35   83
CONECT   34   84
CONECT   35   36   36   43
CONECT   36   37   85
CONECT   37   38   38   86
CONECT   38   39   40
CONECT   39   87
CONECT   40   41   43   43
CONECT   41   42
CONECT   42   88   89   90
CONECT   43   91
CONECT   44   92
CONECT   45   46   93
CONECT   46   47   49   49
CONECT   47   48
CONECT   48   94   95   96
CONECT   49   50
CONECT   50   97
CONECT   51   52   98
CONECT   52   53   53   99
CONECT   53   54
CONECT   54  100
END

HMDB0302317
     RDKit          3D
Lappaol H
100104  0  0  0  0  0  0  0  0999 V2000
   -8.0801    0.6503   -1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7792   -0.2973   -2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8483   -1.3002   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2314   -1.3792   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -2.3564   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045   -2.3391    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494   -2.5773    1.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -1.0375    1.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2231   -1.2261    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332   -0.1222    4.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703    0.1628    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    0.0789    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.2259   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    1.1236   -1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    1.1805   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101    2.4794   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    2.6100   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519    2.2305   -2.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400    2.7454   -2.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    1.1999   -2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.1375   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -0.6667   -1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695   -1.5488   -0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -2.0344    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568   -2.9160    1.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -3.3190    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.6205    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -2.1569    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -0.7430   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1100   -0.3014   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    0.4536   -1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -0.2922   -3.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.6941    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    0.1607    1.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7802    0.9971    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.1908    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    2.4433    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5154    1.5043    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8670    1.7367    0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371    0.2888    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9177   -0.6629    1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430   -1.8897    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6785    0.0799    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606   -0.2847   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    2.4555   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608    2.5683    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    3.8456    1.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    4.9852    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816    1.4336    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    1.5631    2.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -3.2791   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972   -3.2489   -2.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -2.2589   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1332   -2.1811   -3.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1458    1.2415   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8604    1.3682   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3647    0.1516   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162   -0.6210    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -3.1821    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -3.1638    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9979   -0.8829    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681   -2.0810    3.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -1.5874    3.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   -0.2969    4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764   -0.8687   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    0.1566   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.9350   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    0.3370   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    2.5124    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    3.2970   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553    1.5642   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -0.0020   -3.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923   -0.8208   -3.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -1.9071   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -3.9735    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -2.4061    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -3.8523    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -2.8019    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   -1.1518   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    1.3671   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    0.7758   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379    0.2095   -3.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    1.6314    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004    0.8954    2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    2.9361   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0367    3.4008   -0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5185    1.0602    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074   -2.5694    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -1.6272    2.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7816   -2.3143    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   -0.8621    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    0.3943   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    3.3834   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770    5.9065    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    4.9111   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    5.0830    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255    2.4736    3.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818   -4.0769   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3236   -4.0103   -3.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -2.8429   -4.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 29 44  2  0
 13 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  2  0
 49 50  1  0
  5 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53  3  1  0
 49 11  1  0
 20 15  1  0
 44 22  1  0
 43 35  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  6 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 23 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 28 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 36 85  1  0
 37 86  1  0
 39 87  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 44 92  1  0
 45 93  1  0
 48 94  1  0
 48 95  1  0
 48 96  1  0
 50 97  1  0
 51 98  1  0
 52 99  1  0
 54100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₁₄

Average Molecular Weight

750.7848

Monoisotopic Molecular Weight

750.28875618

IUPAC Name

3,4-bis({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)oxolan-2-one

Traditional Name

3,4-bis({3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl}methyl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(O)C(CO)C1=CC(CC2COC(=O)C2CC2=CC(C(CO)C(O)C3=CC=C(O)C(OC)=C3)=C(O)C(OC)=C2)=CC(OC)=C1O

InChI Identifier

InChI=1S/C40H46O14/c1-50-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(52-3)38(26)47)9-24-19-54-40(49)25(24)10-21-12-27(39(48)35(14-21)53-4)29(18-42)37(46)23-6-8-31(44)33(16-23)51-2/h5-8,11-16,24-25,28-29,36-37,41-48H,9-10,17-19H2,1-4H3

InChI Key

ZBAWFXNLUOUBMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Stilbene
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic alcohol
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.04	ALOGPS
logP	2.92	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	196.83 m³·mol⁻¹	ChemAxon
Polarizability	76.27 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	269.568	32859911
AllCCS	[M+H-H2O]+	268.724	32859911
AllCCS	[M+Na]+	270.527	32859911
AllCCS	[M+NH4]+	270.318	32859911
AllCCS	[M-H]-	271.754	32859911
AllCCS	[M+Na-2H]-	277.005	32859911
AllCCS	[M+HCOO]-	282.854	32859911
DeepCCS	[M+H]+	263.015	30932474
DeepCCS	[M-H]-	260.772	30932474
DeepCCS	[M-2H]-	294.019	30932474
DeepCCS	[M+Na]+	268.769	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 10V, Positive-QTOF	splash10-00lr-0100000900-324b2b5ae33c8fd8b8bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 20V, Positive-QTOF	splash10-014i-0202132900-ba2529275a4c53386c1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 40V, Positive-QTOF	splash10-0udi-0904003200-7c6464386847b4a843d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 10V, Negative-QTOF	splash10-0002-0100020900-7b1c032278cb244ee89f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 20V, Negative-QTOF	splash10-0v0s-0400050900-c48660f5a36b27b63286	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 40V, Negative-QTOF	splash10-0zfr-0002290300-b99d49fb455c5a1e9f1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 10V, Positive-QTOF	splash10-0ue9-0300010900-30f4738c94e0024e6367	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 20V, Positive-QTOF	splash10-0fsi-0400030900-9711219e98860b5cd844	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 40V, Positive-QTOF	splash10-057r-0900000200-657be76103a5e5359391	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 10V, Negative-QTOF	splash10-0f6t-0000000900-081ee19da962ab08b5b7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 20V, Negative-QTOF	splash10-0pb9-0600012900-09a2fafa8213ca286abe	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lappaol H 40V, Negative-QTOF	splash10-0zfr-0501017900-e0813206b64e66bbc330	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004113

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

24758070

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Lappaol H (HMDB0302317)

MOL for HMDB0302317 (Lappaol H)

3D MOL for HMDB0302317 (Lappaol H)

3D SDF for HMDB0302317 (Lappaol H)

3D-SDF for HMDB0302317 (Lappaol H)

PDB for HMDB0302317 (Lappaol H)

3D PDB for HMDB0302317 (Lappaol H)

SMILES for HMDB0302317 (Lappaol H)

INCHI for HMDB0302317 (Lappaol H)

Structure for HMDB0302317 (Lappaol H)

3D Structure for HMDB0302317 (Lappaol H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra