Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:16:09 UTC

Update Date

2021-09-22 21:16:09 UTC

HMDB ID

HMDB0301807

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(-)-Pinoresinol

Description

(-)-pinoresinol is a member of the class of compounds known as lignan glycosides. Lignan glycosides are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones (-)-pinoresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (-)-pinoresinol can be found in a number of food items such as java plum, peach, soursop, and oregon yampah, which makes (-)-pinoresinol a potential biomarker for the consumption of these food products (-)-pinoresinol is a lignan found in Styrax species and in Forsythia suspensa. It is also found in the caterpillar of the cabbage butterfly, Pieris rapae where it serves as a defence against ants .

Structure

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

 
  Mrv0541 02241220482D          
 
 39 43  0  0  1  0            999 V2000
   19.0537   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0537  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549  -10.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549   -8.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -13.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -10.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7750   -9.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0737  -10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1462  -11.2570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3212  -11.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0737  -12.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7338  -12.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -12.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -13.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986   -8.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986  -10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8999  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5264  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5132  -14.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8087  -13.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942  -14.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0941  -14.9337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7986  -15.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5131  -14.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3687  -13.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984  -16.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736  -15.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2374  -15.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634  -14.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 13  2  1  1  0  0  0
  8  9  1  0  0  0  0
 16 21  1  1  0  0  0
  9 10  2  0  0  0  0
 17 22  1  1  0  0  0
 18 11  1  1  0  0  0
 10 11  1  0  0  0  0
  7 23  1  0  0  0  0
 11 12  2  0  0  0  0
  8 24  1  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  5 25  1  0  0  0  0
  1  2  2  0  0  0  0
  4 26  1  0  0  0  0
 16 13  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 23 28  1  0  0  0  0
 29 24  1  1  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
 29 34  1  0  0  0  0
 31 35  1  1  0  0  0
 33 36  1  1  0  0  0
 32 37  1  6  0  0  0
 34 38  1  6  0  0  0
 35 39  1  0  0  0  0
M  END

HMDB0301807
     RDKit          3D
(-)-Pinoresinol
 69 73  0  0  0  0  0  0  0  0999 V2000
   -8.8338   -1.2369    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7843    0.1911    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.7429    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331   -0.0179   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557    0.5260   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.4291   -1.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4376   -1.3730   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -0.6137    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.1601   -0.5504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3502    0.0773   -1.7953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7104   -0.8455   -2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -1.7224   -2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -1.3149   -0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2242   -1.0037   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -0.2534   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    0.0605   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -0.3803   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.0584   -0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -0.2731    0.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2581    0.9529    1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    1.1096    1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8790    2.4260    1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2714    2.5800    2.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    1.1739   -0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5568    1.5636   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0168   -0.1691   -0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6726   -0.0465   -2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -1.0254   -0.1185 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6795   -1.8241    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -1.1292    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -1.6159    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -2.3772    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -1.4420    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    1.8753   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777    2.6616   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501    2.1146    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055    2.9517    0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6837   -1.5726    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8686   -1.6762    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098   -1.6492    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310   -1.1005   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -0.9312   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.2370    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -1.2650    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    0.7431   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062    1.1256   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -1.4280   -3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -0.2821   -3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -2.1542   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    0.0851   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    0.6504   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -0.8932    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    0.2599    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    2.4231    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    3.2738    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356    2.7213    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.9242   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7489    2.2011   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -0.6882   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -0.9001   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -1.7369   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -1.9925    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.7524    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -2.6243    3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -3.2953    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -2.0351    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    2.3372   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    3.7542   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3799    2.5636    1.3220 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 10  6  1  0
 33 14  1  0
 13  9  1  0
 28 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  6
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  6
 11 47  1  0
 11 48  1  0
 13 49  1  1
 15 50  1  0
 16 51  1  0
 19 52  1  1
 21 53  1  1
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  6
 29 62  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 37 69  1  0
M  END

 
  Mrv0541 02241220482D          
 
 39 43  0  0  1  0            999 V2000
   19.0537   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0537  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549  -10.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4561   -9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7549   -8.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -13.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -13.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3725  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6713  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -10.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7750   -9.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0737  -10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1462  -11.2570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3212  -11.2570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0737  -12.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7338  -12.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4349  -12.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0125  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963  -11.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -12.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2276  -13.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986   -8.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1986  -10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8999  -10.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5264  -12.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5132  -14.1031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8087  -13.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0942  -14.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0941  -14.9337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7986  -15.3405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5131  -14.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3687  -13.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7984  -16.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736  -15.3496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2374  -15.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6634  -14.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 13  2  1  1  0  0  0
  8  9  1  0  0  0  0
 16 21  1  1  0  0  0
  9 10  2  0  0  0  0
 17 22  1  1  0  0  0
 18 11  1  1  0  0  0
 10 11  1  0  0  0  0
  7 23  1  0  0  0  0
 11 12  2  0  0  0  0
  8 24  1  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  5 25  1  0  0  0  0
  1  2  2  0  0  0  0
  4 26  1  0  0  0  0
 16 13  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 23 28  1  0  0  0  0
 29 24  1  1  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
 29 34  1  0  0  0  0
 31 35  1  1  0  0  0
 33 36  1  1  0  0  0
 32 37  1  6  0  0  0
 34 38  1  6  0  0  0
 35 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301807

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CO[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1

> <INCHI_KEY>
QLJNETOQFQXTLI-JKUDBEEXSA-N

> <FORMULA>
C26H32O11

> <MOLECULAR_WEIGHT>
520.5257

> <EXACT_MASS>
520.194461866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.26248130093377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.009691453999999891

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202015174201058

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908521419511155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
156.53

> <JCHEM_REFRACTIVITY>
127.24459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301807
     RDKit          3D
(-)-Pinoresinol
 69 73  0  0  0  0  0  0  0  0999 V2000
   -8.8338   -1.2369    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7843    0.1911    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.7429    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331   -0.0179   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557    0.5260   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.4291   -1.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4376   -1.3730   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -0.6137    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.1601   -0.5504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3502    0.0773   -1.7953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7104   -0.8455   -2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -1.7224   -2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -1.3149   -0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2242   -1.0037   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -0.2534   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    0.0605   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -0.3803   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.0584   -0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -0.2731    0.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2581    0.9529    1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    1.1096    1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8790    2.4260    1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2714    2.5800    2.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    1.1739   -0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5568    1.5636   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0168   -0.1691   -0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6726   -0.0465   -2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -1.0254   -0.1185 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6795   -1.8241    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -1.1292    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -1.6159    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -2.3772    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -1.4420    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    1.8753   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777    2.6616   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501    2.1146    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055    2.9517    0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6837   -1.5726    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8686   -1.6762    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098   -1.6492    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310   -1.1005   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -0.9312   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.2370    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -1.2650    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    0.7431   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062    1.1256   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -1.4280   -3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -0.2821   -3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -2.1542   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    0.0851   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    0.6504   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -0.8932    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    0.2599    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    2.4231    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    3.2738    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356    2.7213    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.9242   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7489    2.2011   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -0.6882   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -0.9001   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -1.7369   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -1.9925    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.7524    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -2.6243    3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -3.2953    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -2.0351    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    2.3372   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    3.7542   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3799    2.5636    1.3220 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 10  6  1  0
 33 14  1  0
 13  9  1  0
 28 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  6
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  6
 11 47  1  0
 11 48  1  0
 13 49  1  1
 15 50  1  0
 16 51  1  0
 19 52  1  1
 21 53  1  1
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  6
 29 62  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 37 69  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      35.567 -17.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.567 -18.703   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.876 -19.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.185 -18.703   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.185 -17.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.876 -16.393   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.867 -23.246   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.867 -24.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.253 -25.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.562 -24.786   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.562 -23.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.253 -22.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.412 -19.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.180 -18.626   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      31.871 -19.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.873 -21.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.333 -21.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.871 -22.476   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      33.103 -23.400   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      34.412 -22.476   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      35.490 -21.013   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      30.793 -21.013   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      26.558 -22.476   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      26.558 -25.556   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      39.571 -16.393   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      39.571 -19.473   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      40.880 -18.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.249 -23.246   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.225 -26.326   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      23.910 -25.566   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      22.576 -26.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.576 -27.876   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.891 -28.636   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.224 -27.866   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.222 -25.554   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      23.890 -30.175   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      21.231 -28.653   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      26.576 -28.647   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      19.905 -26.314   0.000  0.00  0.00           O+0
CONECT    1    6    2                                                       
CONECT    2    3   13    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    1                                                       
CONECT    7    8   23   12                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   18   10   12                                                  
CONECT   12   11    7                                                       
CONECT   13    2   16   14                                                  
CONECT   14   15   13                                                       
CONECT   15   14   17                                                       
CONECT   16   17   20   21   13                                             
CONECT   17   15   16   18   22                                             
CONECT   18   17   19   11                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23    7   28                                                       
CONECT   24    8   29                                                       
CONECT   25    5                                                            
CONECT   26    4   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29   24   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   29   38                                                  
CONECT   35   31   39                                                       
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   34                                                            
CONECT   39   35                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0301807
HETATM    1  C1  UNL     1      -8.834  -1.237   1.171  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.784   0.191   1.069  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.717   0.743   0.370  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.733  -0.018  -0.210  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.656   0.526  -0.916  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.702  -0.429  -1.470  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.438  -1.373  -0.451  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.623  -0.614   0.420  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.552  -0.160  -0.550  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.350   0.077  -1.795  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.710  -0.846  -2.805  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.887  -1.722  -2.166  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.665  -1.315  -0.862  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.224  -1.004  -0.697  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.440  -0.253  -1.644  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.770   0.061  -1.540  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.533  -0.380  -0.436  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.846  -0.058  -0.353  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.876  -0.273   0.498  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.258   0.953   1.053  1.00  0.00           O  
HETATM   21  C16 UNL     1       6.619   1.110   1.201  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.879   2.426   1.915  1.00  0.00           C  
HETATM   23  O6  UNL     1       8.271   2.580   2.060  1.00  0.00           O  
HETATM   24  C18 UNL     1       7.233   1.174  -0.183  1.00  0.00           C  
HETATM   25  O7  UNL     1       8.557   1.564  -0.173  1.00  0.00           O  
HETATM   26  C19 UNL     1       7.017  -0.169  -0.848  1.00  0.00           C  
HETATM   27  O8  UNL     1       6.673  -0.046  -2.187  1.00  0.00           O  
HETATM   28  C20 UNL     1       6.043  -1.025  -0.118  1.00  0.00           C  
HETATM   29  O9  UNL     1       6.679  -1.824   0.816  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.868  -1.129   0.509  1.00  0.00           C  
HETATM   31  O10 UNL     1       2.512  -1.616   1.633  1.00  0.00           O  
HETATM   32  C22 UNL     1       1.818  -2.377   2.583  1.00  0.00           C  
HETATM   33  C23 UNL     1       0.500  -1.442   0.385  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.604   1.875  -1.017  1.00  0.00           C  
HETATM   35  C25 UNL     1      -6.578   2.662  -0.445  1.00  0.00           C  
HETATM   36  C26 UNL     1      -7.650   2.115   0.258  1.00  0.00           C  
HETATM   37  O11 UNL     1      -8.605   2.952   0.816  1.00  0.00           O  
HETATM   38  H1  UNL     1      -9.684  -1.573   1.779  1.00  0.00           H  
HETATM   39  H2  UNL     1      -8.869  -1.676   0.133  1.00  0.00           H  
HETATM   40  H3  UNL     1      -7.910  -1.649   1.636  1.00  0.00           H  
HETATM   41  H4  UNL     1      -6.831  -1.101  -0.093  1.00  0.00           H  
HETATM   42  H5  UNL     1      -5.146  -0.931  -2.353  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.177   0.237   0.858  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.217  -1.265   1.223  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.021   0.743  -0.192  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.306   1.126  -2.149  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.521  -1.428  -3.316  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.225  -0.282  -3.631  1.00  0.00           H  
HETATM   49  H12 UNL     1      -1.876  -2.154  -0.147  1.00  0.00           H  
HETATM   50  H13 UNL     1      -0.155   0.085  -2.494  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.279   0.650  -2.291  1.00  0.00           H  
HETATM   52  H15 UNL     1       4.574  -0.893   1.367  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.011   0.260   1.781  1.00  0.00           H  
HETATM   54  H17 UNL     1       6.458   2.423   2.939  1.00  0.00           H  
HETATM   55  H18 UNL     1       6.449   3.274   1.368  1.00  0.00           H  
HETATM   56  H19 UNL     1       8.536   2.721   3.000  1.00  0.00           H  
HETATM   57  H20 UNL     1       6.659   1.924  -0.763  1.00  0.00           H  
HETATM   58  H21 UNL     1       8.749   2.201  -0.908  1.00  0.00           H  
HETATM   59  H22 UNL     1       8.017  -0.688  -0.822  1.00  0.00           H  
HETATM   60  H23 UNL     1       6.219  -0.900  -2.459  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.589  -1.737  -0.869  1.00  0.00           H  
HETATM   62  H25 UNL     1       6.147  -1.993   1.612  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.971  -1.752   2.977  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.505  -2.624   3.424  1.00  0.00           H  
HETATM   65  H28 UNL     1       1.425  -3.295   2.092  1.00  0.00           H  
HETATM   66  H29 UNL     1       0.006  -2.035   1.147  1.00  0.00           H  
HETATM   67  H30 UNL     1      -4.808   2.337  -1.541  1.00  0.00           H  
HETATM   68  H31 UNL     1      -6.546   3.754  -0.519  1.00  0.00           H  
HETATM   69  H32 UNL     1      -9.380   2.564   1.322  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   41
CONECT    5    6   34   34
CONECT    6    7   10   42
CONECT    7    8
CONECT    8    9   43   44
CONECT    9   10   13   45
CONECT   10   11   46
CONECT   11   12   47   48
CONECT   12   13
CONECT   13   14   49
CONECT   14   15   15   33
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   30
CONECT   18   19
CONECT   19   20   28   52
CONECT   20   21
CONECT   21   22   24   53
CONECT   22   23   54   55
CONECT   23   56
CONECT   24   25   26   57
CONECT   25   58
CONECT   26   27   28   59
CONECT   27   60
CONECT   28   29   61
CONECT   29   62
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   63   64   65
CONECT   33   66
CONECT   34   35   67
CONECT   35   36   36   68
CONECT   36   37
CONECT   37   69
END

HMDB0301807
     RDKit          3D
(-)-Pinoresinol
 69 73  0  0  0  0  0  0  0  0999 V2000
   -8.8338   -1.2369    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7843    0.1911    1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7174    0.7429    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7331   -0.0179   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6557    0.5260   -0.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.4291   -1.4705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4376   -1.3730   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -0.6137    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -0.1601   -0.5504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3502    0.0773   -1.7953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7104   -0.8455   -2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -1.7224   -2.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654   -1.3149   -0.8619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2242   -1.0037   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402   -0.2534   -1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    0.0605   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -0.3803   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.0584   -0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -0.2731    0.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2581    0.9529    1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    1.1096    1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8790    2.4260    1.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2714    2.5800    2.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    1.1739   -0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5568    1.5636   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0168   -0.1691   -0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6726   -0.0465   -2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433   -1.0254   -0.1185 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6795   -1.8241    0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682   -1.1292    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -1.6159    1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -2.3772    2.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4998   -1.4420    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6041    1.8753   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5777    2.6616   -0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6501    2.1146    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6055    2.9517    0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6837   -1.5726    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8686   -1.6762    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098   -1.6492    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310   -1.1005   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -0.9312   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.2370    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -1.2650    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    0.7431   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062    1.1256   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -1.4280   -3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -0.2821   -3.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -2.1542   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    0.0851   -2.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789    0.6504   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740   -0.8932    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0114    0.2599    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    2.4231    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    3.2738    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356    2.7213    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    1.9242   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7489    2.2011   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -0.6882   -0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186   -0.9001   -2.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -1.7369   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474   -1.9925    1.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -1.7524    2.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -2.6243    3.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -3.2953    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -2.0351    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8079    2.3372   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5465    3.7542   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3799    2.5636    1.3220 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  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
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  2  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 10  6  1  0
 33 14  1  0
 13  9  1  0
 28 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  6
  8 43  1  0
  8 44  1  0
  9 45  1  1
 10 46  1  6
 11 47  1  0
 11 48  1  0
 13 49  1  1
 15 50  1  0
 16 51  1  0
 19 52  1  1
 21 53  1  1
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  6
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  6
 29 62  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  0
 34 67  1  0
 35 68  1  0
 37 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₁₁

Average Molecular Weight

520.5257

Monoisotopic Molecular Weight

520.194461866

IUPAC Name

(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-[(1R,3aS,4R,6aS)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

81446-29-9

SMILES

[H][C@@]12CO[C@@H](C3=CC=C(O)C(OC)=C3)[C@]1([H])CO[C@H]2C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1

InChI Key

QLJNETOQFQXTLI-JKUDBEEXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Methoxybenzene
Furofuran
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Dialkyl ether
Ether
Acetal
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:81162 )
lignan (CHEBI:81162 )
Lignan glycosides (C17529 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301807)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	0.93	ALOGPS
logP	0.0097	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	127.24 m³·mol⁻¹	ChemAxon
Polarizability	53.26 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]+	222.206	32859911
AllCCS	[M+H-H2O]+	220.438	32859911
AllCCS	[M+Na]+	224.274	32859911
AllCCS	[M+NH4]+	223.816	32859911
AllCCS	[M-H]-	216.038	32859911
AllCCS	[M+Na-2H]-	217.822	32859911
AllCCS	[M+HCOO]-	219.932	32859911
DeepCCS	[M-2H]-	250.782	30932474
DeepCCS	[M+Na]+	224.555	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 - (-)-Pinoresinol 10V, Positive-QTOF	splash10-0ab9-0109050000-f95626158e89f1f84c3d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 20V, Positive-QTOF	splash10-0a4i-0129000000-d0defe6f3fd203f7a47b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 40V, Positive-QTOF	splash10-000i-2920000000-c09d174487f5bf74857e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 10V, Negative-QTOF	splash10-066r-2306090000-866f1a12a36be1f4b072	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 20V, Negative-QTOF	splash10-0a4l-1209110000-a3202f8a52387e964f40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 40V, Negative-QTOF	splash10-0a6u-3529000000-0c99c155afff2436260d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 10V, Positive-QTOF	splash10-00di-0112090000-ea588e0f1a3564065d5d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 20V, Positive-QTOF	splash10-0kms-1149360000-2da464f87d53b79f5ccf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 40V, Positive-QTOF	splash10-00kb-5208910000-f593f3b6a112e12f5f8f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 10V, Negative-QTOF	splash10-014i-0000090000-fe279838b7497ff13d42	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 20V, Negative-QTOF	splash10-0ldl-3105690000-9a84ba2f03cb131948ca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Pinoresinol 40V, Negative-QTOF	splash10-066r-2335290000-020cdc12bd6369011aba	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

FDB001440

KNApSAcK ID

Not Available

Chemspider ID

9343457

KEGG Compound ID

C17529

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11168362

PDB ID

Not Available

ChEBI ID

81162

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 (-)-Pinoresinol (HMDB0301807)

MOL for HMDB0301807 ((-)-Pinoresinol)

3D MOL for HMDB0301807 ((-)-Pinoresinol)

3D SDF for HMDB0301807 ((-)-Pinoresinol)

3D-SDF for HMDB0301807 ((-)-Pinoresinol)

PDB for HMDB0301807 ((-)-Pinoresinol)

3D PDB for HMDB0301807 ((-)-Pinoresinol)

SMILES for HMDB0301807 ((-)-Pinoresinol)

INCHI for HMDB0301807 ((-)-Pinoresinol)

Structure for HMDB0301807 ((-)-Pinoresinol)

3D Structure for HMDB0301807 ((-)-Pinoresinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra