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

2012-09-11 22:19:37 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037084

Secondary Accession Numbers

HMDB37084

Metabolite Identification

Common Name

(8S,8'S)-Secoisolariciresinol 9-xyloside

Description

(8S,8'S)-Secoisolariciresinol 9-xyloside 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 (8S,8'S)-Secoisolariciresinol 9-xyloside has been detected, but not quantified in, several different foods, such as herbs and spices, black tea, herbal tea, teas (Camellia sinensis), and green tea. This could make (8S,8's)-secoisolariciresinol 9-xyloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (8S,8'S)-Secoisolariciresinol 9-xyloside.

Structure

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


  Mrv0541 05061309332D          

 35 37  0  0  0  0            999 V2000
   -4.7289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  2  0  0  0  0
 22 10  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  1  1  0  0  0  0
 32 21  1  0  0  0  0
 33  2  1  0  0  0  0
 33 22  1  0  0  0  0
 34 12  1  0  0  0  0
 34 25  1  0  0  0  0
 35 13  1  0  0  0  0
 35 25  1  0  0  0  0
M  END

HMDB0037084
     RDKit          3D
(8S,8'S)-Secoisolariciresinol 9-xyloside
 69 71  0  0  0  0  0  0  0  0999 V2000
    6.6577   -1.5292   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347   -2.8361   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -3.1855   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -2.2925   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -2.6009   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.5730   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -0.6987    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -1.5347    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.2322    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.5383    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.3928   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.2732    0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.3289   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.2362   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    0.5222   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -0.3363   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061   -0.4735   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -1.6998   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -2.6593   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -1.7673   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -2.3197    0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    1.4452    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    2.7069    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    2.7631    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    3.9465    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    5.1022    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    6.3071    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    5.0509    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    6.1874    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    6.1643   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    3.8879    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -3.8550    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -4.7856    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -4.4491    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -5.3931    0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658   -1.4294   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209   -0.8105    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269   -1.2310   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -1.2962   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.8707   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.9890   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.3601    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -2.3340    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -1.0108    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -3.0308    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    1.0765   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.4380   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.0047   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.1917   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    1.5852   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863    0.5007   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.2053   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259   -0.5427   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -2.0434   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -3.4360   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -2.3391   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -1.6430    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.6335    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    0.8639    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.9189    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    3.9972    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    6.3664    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.8566    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    7.1839   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    5.4819   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.8599    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -4.1441    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -5.7541    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -6.3173    0.9360 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 20 13  1  0
 31 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
M  END


  Mrv0541 05061309332D          

 35 37  0  0  0  0            999 V2000
   -4.7289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20 13  1  0  0  0  0
 21  9  1  0  0  0  0
 21 18  2  0  0  0  0
 22 10  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32  1  1  0  0  0  0
 32 21  1  0  0  0  0
 33  2  1  0  0  0  0
 33 22  1  0  0  0  0
 34 12  1  0  0  0  0
 34 25  1  0  0  0  0
 35 13  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037084

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3

> <INCHI_KEY>
KAXGCKCCFQIHTO-UHFFFAOYSA-N

> <FORMULA>
C25H34O10

> <MOLECULAR_WEIGHT>
494.5315

> <EXACT_MASS>
494.215197308

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.95623998029265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.1923603790000001

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.558533062278842

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.960919257804532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603215875919889

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
125.73779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037084
     RDKit          3D
(8S,8'S)-Secoisolariciresinol 9-xyloside
 69 71  0  0  0  0  0  0  0  0999 V2000
    6.6577   -1.5292   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347   -2.8361   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -3.1855   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -2.2925   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -2.6009   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.5730   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -0.6987    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -1.5347    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.2322    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.5383    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.3928   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.2732    0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.3289   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.2362   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    0.5222   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -0.3363   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061   -0.4735   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -1.6998   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -2.6593   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -1.7673   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -2.3197    0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    1.4452    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    2.7069    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    2.7631    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    3.9465    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    5.1022    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    6.3071    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    5.0509    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    6.1874    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    6.1643   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    3.8879    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -3.8550    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -4.7856    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -4.4491    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -5.3931    0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658   -1.4294   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209   -0.8105    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269   -1.2310   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -1.2962   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.8707   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.9890   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.3601    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -2.3340    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -1.0108    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -3.0308    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    1.0765   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.4380   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.0047   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.1917   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    1.5852   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863    0.5007   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.2053   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259   -0.5427   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -2.0434   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -3.4360   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -2.3391   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -1.6430    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.6335    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    0.8639    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.9189    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    3.9972    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    6.3664    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.8566    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    7.1839   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    5.4819   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.8599    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -4.1441    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -5.7541    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -6.3173    0.9360 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 20 13  1  0
 31 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.827   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.977  12.828   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.977  10.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.413  11.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.517  10.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.357  12.828   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   8.827   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.413   8.827   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.977   7.494   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.897  10.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.413   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.723   2.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.207   8.827   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.357  10.161   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.897   7.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.357   7.494   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.287   8.827   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.897  12.828   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.263   2.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.517   7.494   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  11.495   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.033   3.493   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.263   4.826   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.723   4.826   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.207   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.827   8.827   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  14.162   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.033   0.825   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.573   3.493   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.033   6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.287   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.207  11.495   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.953   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.953   3.493   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3    5   14                                                       
CONECT    4    6   15                                                       
CONECT    5    3   18                                                       
CONECT    6    4   19                                                       
CONECT    7   14   16                                                       
CONECT    8   15   17                                                       
CONECT    9   14   21                                                       
CONECT   10   15   22                                                       
CONECT   11   16   26                                                       
CONECT   12   17   34                                                       
CONECT   13   20   35                                                       
CONECT   14    3    7    9                                                  
CONECT   15    4    8   10                                                  
CONECT   16    7   11   17                                                  
CONECT   17    8   12   16                                                  
CONECT   18    5   21   27                                                  
CONECT   19    6   22   28                                                  
CONECT   20   13   23   29                                                  
CONECT   21    9   18   32                                                  
CONECT   22   10   19   33                                                  
CONECT   23   20   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   34   35                                                  
CONECT   26   11                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32    1   21                                                       
CONECT   33    2   22                                                       
CONECT   34   12   25                                                       
CONECT   35   13   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0037084
HETATM    1  C1  UNL     1       6.658  -1.529  -0.641  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.335  -2.836  -0.211  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.004  -3.186  -0.086  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.012  -2.293  -0.370  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.665  -2.601  -0.258  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.679  -1.573  -0.596  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.323  -0.699   0.584  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.753  -1.535   1.656  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.412  -2.232   1.292  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.603   0.538   0.200  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.682   0.393  -0.503  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.690  -0.273   0.123  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.815  -0.329  -0.649  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.937   0.236  -0.063  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.890   0.522  -1.023  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.816  -0.336  -2.244  1.00  0.00           C  
HETATM   17  O5  UNL     1      -6.106  -0.473  -2.758  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.259  -1.700  -2.020  1.00  0.00           C  
HETATM   19  O6  UNL     1      -5.247  -2.659  -1.749  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.180  -1.767  -0.978  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.725  -2.320   0.180  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.484   1.445   1.383  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.200   2.707   1.170  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.563   2.763   1.378  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.288   3.946   1.189  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.636   5.102   0.783  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.307   6.307   0.581  1.00  0.00           O  
HETATM   28  C20 UNL     1      -0.284   5.051   0.576  1.00  0.00           C  
HETATM   29  O9  UNL     1       0.390   6.187   0.171  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.797   6.164  -0.052  1.00  0.00           C  
HETATM   31  C22 UNL     1       0.405   3.888   0.765  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.290  -3.855   0.156  1.00  0.00           C  
HETATM   33  C24 UNL     1       3.294  -4.786   0.452  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.620  -4.449   0.331  1.00  0.00           C  
HETATM   35  O10 UNL     1       5.572  -5.393   0.632  1.00  0.00           O  
HETATM   36  H1  UNL     1       7.766  -1.429  -0.803  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.321  -0.811   0.154  1.00  0.00           H  
HETATM   38  H3  UNL     1       6.127  -1.231  -1.568  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.286  -1.296  -0.697  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.123  -0.871  -1.362  1.00  0.00           H  
HETATM   41  H6  UNL     1       0.780  -1.989  -1.094  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.338  -0.360   0.972  1.00  0.00           H  
HETATM   43  H8  UNL     1       1.491  -2.334   1.896  1.00  0.00           H  
HETATM   44  H9  UNL     1       0.614  -1.011   2.629  1.00  0.00           H  
HETATM   45  H10 UNL     1      -0.548  -3.031   1.855  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.296   1.077  -0.521  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.072   1.438  -0.694  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.498  -0.005  -1.540  1.00  0.00           H  
HETATM   49  H14 UNL     1      -2.620   0.192  -1.608  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.735   1.585  -1.330  1.00  0.00           H  
HETATM   51  H16 UNL     1      -5.886   0.501  -0.528  1.00  0.00           H  
HETATM   52  H17 UNL     1      -4.236   0.205  -3.043  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.726  -0.543  -1.974  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.786  -2.043  -2.986  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.859  -3.436  -1.278  1.00  0.00           H  
HETATM   56  H21 UNL     1      -2.290  -2.339  -1.326  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.928  -1.643   0.852  1.00  0.00           H  
HETATM   58  H23 UNL     1       1.509   1.634   1.807  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.060   0.864   2.184  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.158   1.919   1.696  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.356   3.997   1.350  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.309   6.366   0.728  1.00  0.00           H  
HETATM   63  H28 UNL     1       2.342   5.857   0.868  1.00  0.00           H  
HETATM   64  H29 UNL     1       2.153   7.184  -0.307  1.00  0.00           H  
HETATM   65  H30 UNL     1       2.055   5.482  -0.871  1.00  0.00           H  
HETATM   66  H31 UNL     1       1.453   3.860   0.601  1.00  0.00           H  
HETATM   67  H32 UNL     1       1.245  -4.144   0.257  1.00  0.00           H  
HETATM   68  H33 UNL     1       2.981  -5.754   0.772  1.00  0.00           H  
HETATM   69  H34 UNL     1       5.343  -6.317   0.936  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   32   32
CONECT    6    7   40   41
CONECT    7    8   10   42
CONECT    8    9   43   44
CONECT    9   45
CONECT   10   11   22   46
CONECT   11   12   47   48
CONECT   12   13
CONECT   13   14   20   49
CONECT   14   15
CONECT   15   16   50   51
CONECT   16   17   18   52
CONECT   17   53
CONECT   18   19   20   54
CONECT   19   55
CONECT   20   21   56
CONECT   21   57
CONECT   22   23   58   59
CONECT   23   24   24   31
CONECT   24   25   60
CONECT   25   26   26   61
CONECT   26   27   28
CONECT   27   62
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   63   64   65
CONECT   31   66
CONECT   32   33   67
CONECT   33   34   34   68
CONECT   34   35
CONECT   35   69
END

HMDB0037084
     RDKit          3D
(8S,8'S)-Secoisolariciresinol 9-xyloside
 69 71  0  0  0  0  0  0  0  0999 V2000
    6.6577   -1.5292   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347   -2.8361   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -3.1855   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0117   -2.2925   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -2.6009   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788   -1.5730   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -0.6987    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -1.5347    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.2322    1.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    0.5383    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.3928   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.2732    0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153   -0.3289   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.2362   -0.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    0.5222   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -0.3363   -2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1061   -0.4735   -2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591   -1.6998   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468   -2.6593   -1.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1795   -1.7673   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -2.3197    0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    1.4452    1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1998    2.7069    1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    2.7631    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    3.9465    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    5.1022    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    6.3071    0.5805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    5.0509    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    6.1874    0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    6.1643   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    3.8879    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -3.8550    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944   -4.7856    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -4.4491    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -5.3931    0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658   -1.4294   -0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209   -0.8105    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269   -1.2310   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -1.2962   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -0.8707   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.9890   -1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378   -0.3601    0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905   -2.3340    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -1.0108    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477   -3.0308    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963    1.0765   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.4380   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -0.0047   -1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.1917   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7355    1.5852   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863    0.5007   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.2053   -3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259   -0.5427   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7859   -2.0434   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -3.4360   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -2.3391   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281   -1.6430    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    1.6335    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    0.8639    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579    1.9189    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    3.9972    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    6.3664    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.8566    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534    7.1839   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0548    5.4819   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.8599    0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -4.1441    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -5.7541    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -6.3173    0.9360 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 20 13  1  0
 31 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 27 62  1  0
 30 63  1  0
 30 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₁₀

Average Molecular Weight

494.5315

Monoisotopic Molecular Weight

494.215197308

IUPAC Name

2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

Traditional Name

2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

CAS Registry Number

145213-58-7

SMILES

COC1=C(O)C=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3

InChI Key

KAXGCKCCFQIHTO-UHFFFAOYSA-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
Dibenzylbutane lignan skeleton
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Pentose monosaccharide
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Polyol
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037084)
Cytoplasm (HMDB: HMDB0037084)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037084)

Source

Exogenous

Exogenous (HMDB: HMDB0037084)

Food

Food (HMDB: HMDB0037084)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037084)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037084)

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
Water Solubility	0.2 g/L	ALOGPS
logP	0.84	ALOGPS
logP	1.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.74 m³·mol⁻¹	ChemAxon
Polarizability	50.96 Å³	ChemAxon
Number of Rings	3	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
DarkChem	[M+H]+	214.149	31661259
DarkChem	[M-H]-	207.532	31661259
DeepCCS	[M+H]+	215.907	30932474
DeepCCS	[M-H]-	213.549	30932474
DeepCCS	[M-2H]-	246.433	30932474
DeepCCS	[M+Na]+	222.0	30932474
AllCCS	[M+H]+	217.7	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.2	32859911
AllCCS	[M-H]-	214.3	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	218.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8S,8'S)-Secoisolariciresinol 9-xyloside	COC1=C(O)C=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1	4957.3	Standard polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside	COC1=C(O)C=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1	4140.5	Standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside	COC1=C(O)C=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1	4180.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TMS,isomer #1	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4201.8	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TMS,isomer #2	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4159.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TMS,isomer #3	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4155.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TMS,isomer #4	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4110.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TMS,isomer #5	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4128.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TMS,isomer #6	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4196.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4071.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #10	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3997.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #11	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4043.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #12	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4065.7	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #13	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3991.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #14	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4006.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #15	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4036.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #2	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4013.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #3	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4041.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #4	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4061.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #5	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4137.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #6	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3992.4	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #7	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3949.4	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #8	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3977.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TMS,isomer #9	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4063.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3929.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #10	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4002.8	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #11	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3837.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #12	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3912.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #13	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3928.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #14	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3839.8	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #15	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3869.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #16	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3911.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #17	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3979.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #18	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3923.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #19	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3971.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #2	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3977.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #20	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3925.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #3	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3926.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #4	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4012.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #5	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3930.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #6	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3869.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #7	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3956.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #8	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3909.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TMS,isomer #9	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3989.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3920.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #10	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3885.4	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #11	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	3826.4	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #12	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3807.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #13	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3873.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #14	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3819.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #15	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3916.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #2	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3805.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #3	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3902.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #4	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3872.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #5	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3953.4	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #6	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3903.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #7	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3817.7	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #8	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3920.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,4TMS,isomer #9	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3849.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,5TMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3811.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,5TMS,isomer #2	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3902.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,5TMS,isomer #3	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3802.4	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,5TMS,isomer #4	COC1=CC(CC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3862.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,5TMS,isomer #5	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3829.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,5TMS,isomer #6	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3813.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TBDMS,isomer #1	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4474.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TBDMS,isomer #2	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4427.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TBDMS,isomer #3	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4444.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TBDMS,isomer #4	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4391.7	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TBDMS,isomer #5	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4428.8	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,1TBDMS,isomer #6	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4469.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4588.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #10	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4519.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #11	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4560.2	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #12	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4583.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #13	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4490.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #14	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4527.8	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #15	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4564.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #2	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4533.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #3	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4569.4	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #4	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4579.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #5	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4648.4	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #6	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4526.8	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #7	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4478.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #8	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4501.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,2TBDMS,isomer #9	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OCC(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4580.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #1	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4641.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #10	COC1=CC(CC(COC2OCC(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4744.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #11	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4581.8	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #12	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4645.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #13	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4655.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #14	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4571.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #15	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4620.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #16	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4632.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #17	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4679.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #18	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4638.9	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #19	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4690.1	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #2	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4693.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #20	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4628.8	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #3	COC1=CC(CC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4655.3	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #4	COC1=CC(CC(CO)C(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4738.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #5	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4631.7	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #6	COC1=CC(CC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4619.5	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #7	COC1=CC(CC(CO)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4685.0	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #8	COC1=CC(CC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4632.6	Semi standard non polar	33892256
(8S,8'S)-Secoisolariciresinol 9-xyloside,3TBDMS,isomer #9	COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4715.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-01sr-4502900000-43177adbc5fa6ae44b26	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-3940308000-c1919ef1cd8d4ef59af7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 10V, Positive-QTOF	splash10-002b-0207900000-f2e627c83fb1bf5a42fc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 20V, Positive-QTOF	splash10-002b-0619200000-8168f90a781a5895a680	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 40V, Positive-QTOF	splash10-0072-2958500000-69cbbc92055a443198d9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 10V, Negative-QTOF	splash10-0006-1102900000-85d80cb17b1be5bf5022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 20V, Negative-QTOF	splash10-001m-2904700000-9f6d70e8bed4606992f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 40V, Negative-QTOF	splash10-0006-9105100000-8c9abcd38c279ce10a9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 10V, Negative-QTOF	splash10-01ox-0709600000-dce5bc875a343d262dcf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 20V, Negative-QTOF	splash10-0002-2009000000-d5442dfeb0455f95e74a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 40V, Negative-QTOF	splash10-0a59-6739300000-32a8ec580183c8f9fcf1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 10V, Positive-QTOF	splash10-00kb-0119100000-d339f032139b569473be	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 20V, Positive-QTOF	splash10-02dj-0229000000-f560998e98d04b6ce976	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,8'S)-Secoisolariciresinol 9-xyloside 40V, Positive-QTOF	splash10-002r-0697000000-f2b108cd1745a1622a2d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016072

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

131752144

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (8S,8'S)-Secoisolariciresinol 9-xyloside (HMDB0037084)

MOL for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

3D MOL for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

3D SDF for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

3D-SDF for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

PDB for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

3D PDB for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

SMILES for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

INCHI for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

Structure for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

3D Structure for HMDB0037084 ((8S,8'S)-Secoisolariciresinol 9-xyloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra