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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:19:33 UTC

Update Date

2022-03-07 02:55:11 UTC

HMDB ID

HMDB0037083

Secondary Accession Numbers

HMDB37083

Metabolite Identification

Common Name

(8R,8'R)-Secoisolariciresinol 9-glucoside

Description

(8R,8'R)-Secoisolariciresinol 9-glucoside 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 (8R,8'R)-Secoisolariciresinol 9-glucoside has been detected, but not quantified in, alcoholic beverages. This could make (8R,8'r)-secoisolariciresinol 9-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (8R,8'R)-Secoisolariciresinol 9-glucoside.

Structure

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


  Mrv0541 05061309332D          

 37 39  0  0  0  0            999 V2000
   -0.4421    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.0145    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
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 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
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 35 21  1  0  0  0  0
 36 13  1  0  0  0  0
 36 26  1  0  0  0  0
 37 22  1  0  0  0  0
 37 26  1  0  0  0  0
M  END

HMDB0037083
     RDKit          3D
(8R,8'R)-Secoisolariciresinol 9-glucoside
 73 75  0  0  0  0  0  0  0  0999 V2000
   -8.1676   -1.6360    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166   -1.0778    2.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.4668    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618    0.1397    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    0.7222    1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    1.2738    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2736   -1.0990    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -1.6607    1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.4977    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.6116    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.6496    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6614   -4.0006   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -3.7958    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.6925   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8958    2.8296   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5191    0.1426    4.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584   -0.4455    3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -1.0461    4.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6666   -4.1416   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5029    1.7351    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    3.4753   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.2674   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9254    4.7449   -2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    3.1371   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    1.1942    3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    0.1583    5.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -1.4456    4.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 37 73  1  0
M  END


  Mrv0541 05061309332D          

 37 39  0  0  0  0            999 V2000
   -0.4421    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9829    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34  1  1  0  0  0  0
 34 20  1  0  0  0  0
 35  2  1  0  0  0  0
 35 21  1  0  0  0  0
 36 13  1  0  0  0  0
 36 26  1  0  0  0  0
 37 22  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037083

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3

> <INCHI_KEY>
DRLPXFRWJUZTMG-UHFFFAOYSA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.5574

> <EXACT_MASS>
524.225761994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.53140885322083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.5620254370000006

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.557964252226196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.960726335174472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603215875922923

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
131.70029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037083
     RDKit          3D
(8R,8'R)-Secoisolariciresinol 9-glucoside
 73 75  0  0  0  0  0  0  0  0999 V2000
   -8.1676   -1.6360    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166   -1.0778    2.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.4668    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618    0.1397    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    0.7222    1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    1.2738    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.2710    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.0990    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -1.6607    1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.4977    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.6116    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.6496    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.1360   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -2.4846   -1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -2.7575   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -4.0006   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -3.7958    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.6925   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -2.1042   -2.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.3663   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.0710   -3.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.4381   -2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -1.2053   -3.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.8537    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    2.1720    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    1.8024    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    2.0511    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    2.7284    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134    3.0039   -0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    3.1238   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    3.7796   -2.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    4.2117   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    2.8296   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    0.7197    3.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    0.1426    4.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584   -0.4455    3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -1.0461    4.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6708   -1.2756    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9905   -1.6518    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0701   -2.7925    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516    0.1183    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    2.1850    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.4578    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.0369    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -0.9006   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -1.7784    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -2.5578    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    0.5327   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -1.6317    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -0.4743    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -1.1950   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -3.0946   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -4.8747   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -4.1416   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -4.4218    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -1.6018   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -2.8474   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.3678   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    0.8811   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.5906   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -0.7315   -4.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    2.5849    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    2.0381    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    1.2917    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029    1.7351    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    3.4753   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.2674   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    4.8994   -3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    4.7449   -2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    3.1371   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    1.1942    3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    0.1583    5.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -1.4456    4.2831 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
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 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
 22 13  1  0
 33 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 37 73  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      -0.825   0.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.575   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.025   4.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.725   2.159   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.485   4.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   2.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   3.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.415   3.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.025   2.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.725   4.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.575   8.827   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.415   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.795   3.493   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.955   3.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.105   4.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.645   4.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.715   3.493   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.035   3.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.485   2.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.265   4.826   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.035   8.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.265  10.161   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.725  10.161   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.955   8.827   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.725   7.494   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.105   7.494   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.345  10.161   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.825   3.493   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.575   3.493   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.035  11.495   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.955  11.495   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.415   8.827   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.715   0.825   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.035   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.955   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.265   7.494   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
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   20                                                       
CONECT   10   15   21                                                       
CONECT   11   16   27                                                       
CONECT   12   22   28                                                       
CONECT   13   17   36                                                       
CONECT   14    3    7    9                                                  
CONECT   15    4    8   10                                                  
CONECT   16    7   11   17                                                  
CONECT   17    8   13   16                                                  
CONECT   18    5   20   29                                                  
CONECT   19    6   21   30                                                  
CONECT   20    9   18   34                                                  
CONECT   21   10   19   35                                                  
CONECT   22   12   23   37                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   36   37                                                  
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34    1   20                                                       
CONECT   35    2   21                                                       
CONECT   36   13   26                                                       
CONECT   37   22   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0037083
HETATM    1  C1  UNL     1      -8.168  -1.636   1.692  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.117  -1.078   2.021  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.966  -0.467   2.381  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.062   0.140   1.493  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.926   0.722   1.929  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.847   1.274   1.001  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.761   0.271   1.064  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.274  -1.099   0.537  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.264  -1.661   1.298  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.436   0.498   0.432  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.475  -0.612   0.844  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.717  -0.650   0.172  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.487  -1.136  -1.121  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.853  -2.485  -1.185  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.060  -2.758  -1.685  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.661  -4.001  -0.988  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.809  -3.796   0.374  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.110  -1.693  -1.705  1.00  0.00           C  
HETATM   19  O6  UNL     1       5.095  -2.104  -2.640  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.565  -0.366  -2.121  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.187   0.071  -3.287  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.050  -0.438  -2.269  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.764  -1.205  -3.430  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.079   1.854   0.892  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.466   2.172   0.507  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.452   1.802   1.398  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.776   2.051   1.222  1.00  0.00           C  
HETATM   28  C20 UNL     1       4.172   2.728   0.056  1.00  0.00           C  
HETATM   29  O9  UNL     1       5.513   3.004  -0.166  1.00  0.00           O  
HETATM   30  C21 UNL     1       3.237   3.124  -0.877  1.00  0.00           C  
HETATM   31  O10 UNL     1       3.622   3.780  -2.008  1.00  0.00           O  
HETATM   32  C22 UNL     1       2.779   4.212  -3.061  1.00  0.00           C  
HETATM   33  C23 UNL     1       1.896   2.830  -0.619  1.00  0.00           C  
HETATM   34  C24 UNL     1      -3.658   0.720   3.298  1.00  0.00           C  
HETATM   35  C25 UNL     1      -4.519   0.143   4.202  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.658  -0.445   3.751  1.00  0.00           C  
HETATM   37  O11 UNL     1      -6.551  -1.046   4.654  1.00  0.00           O  
HETATM   38  H1  UNL     1      -8.671  -1.276   0.736  1.00  0.00           H  
HETATM   39  H2  UNL     1      -8.991  -1.652   2.503  1.00  0.00           H  
HETATM   40  H3  UNL     1      -8.070  -2.792   1.552  1.00  0.00           H  
HETATM   41  H4  UNL     1      -5.352   0.118   0.437  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.496   2.185   1.541  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.329   1.458   0.046  1.00  0.00           H  
HETATM   44  H7  UNL     1      -1.620   0.037   2.169  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.658  -0.901  -0.527  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.457  -1.778   0.411  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.488  -2.558   0.939  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.494   0.533  -0.670  1.00  0.00           H  
HETATM   49  H12 UNL     1       0.114  -1.632   0.799  1.00  0.00           H  
HETATM   50  H13 UNL     1       0.686  -0.474   1.969  1.00  0.00           H  
HETATM   51  H14 UNL     1       0.349  -1.195  -1.214  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.917  -3.095  -2.752  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.014  -4.875  -1.116  1.00  0.00           H  
HETATM   54  H17 UNL     1       4.667  -4.142  -1.423  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.485  -4.422   0.719  1.00  0.00           H  
HETATM   56  H19 UNL     1       4.607  -1.602  -0.691  1.00  0.00           H  
HETATM   57  H20 UNL     1       4.771  -2.847  -3.197  1.00  0.00           H  
HETATM   58  H21 UNL     1       3.788   0.368  -1.345  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.686   0.881  -3.601  1.00  0.00           H  
HETATM   60  H23 UNL     1       1.696   0.591  -2.443  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.138  -0.731  -4.012  1.00  0.00           H  
HETATM   62  H25 UNL     1      -0.547   2.585   0.273  1.00  0.00           H  
HETATM   63  H26 UNL     1      -0.123   2.038   1.960  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.177   1.292   2.352  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.503   1.735   1.937  1.00  0.00           H  
HETATM   66  H29 UNL     1       5.775   3.475  -1.018  1.00  0.00           H  
HETATM   67  H30 UNL     1       2.374   3.267  -3.509  1.00  0.00           H  
HETATM   68  H31 UNL     1       3.251   4.899  -3.765  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.925   4.745  -2.597  1.00  0.00           H  
HETATM   70  H33 UNL     1       1.170   3.137  -1.354  1.00  0.00           H  
HETATM   71  H34 UNL     1      -2.753   1.194   3.625  1.00  0.00           H  
HETATM   72  H35 UNL     1      -4.263   0.158   5.236  1.00  0.00           H  
HETATM   73  H36 UNL     1      -7.401  -1.446   4.283  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   42   43
CONECT    7    8   10   44
CONECT    8    9   45   46
CONECT    9   47
CONECT   10   11   24   48
CONECT   11   12   49   50
CONECT   12   13
CONECT   13   14   22   51
CONECT   14   15
CONECT   15   16   18   52
CONECT   16   17   53   54
CONECT   17   55
CONECT   18   19   20   56
CONECT   19   57
CONECT   20   21   22   58
CONECT   21   59
CONECT   22   23   60
CONECT   23   61
CONECT   24   25   62   63
CONECT   25   26   26   33
CONECT   26   27   64
CONECT   27   28   28   65
CONECT   28   29   30
CONECT   29   66
CONECT   30   31   33   33
CONECT   31   32
CONECT   32   67   68   69
CONECT   33   70
CONECT   34   35   71
CONECT   35   36   36   72
CONECT   36   37
CONECT   37   73
END

HMDB0037083
     RDKit          3D
(8R,8'R)-Secoisolariciresinol 9-glucoside
 73 75  0  0  0  0  0  0  0  0999 V2000
   -8.1676   -1.6360    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1166   -1.0778    2.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9663   -0.4668    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0618    0.1397    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    0.7222    1.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    1.2738    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    0.2710    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736   -1.0990    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -1.6607    1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    0.4977    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -0.6116    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -0.6496    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.1360   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -2.4846   -1.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -2.7575   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   -4.0006   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -3.7958    0.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -1.6925   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -2.1042   -2.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647   -0.3663   -2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869    0.0710   -3.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.4381   -2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -1.2053   -3.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.8537    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662    2.1720    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    1.8024    1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    2.0511    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    2.7284    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5134    3.0039   -0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2371    3.1238   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    3.7796   -2.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7790    4.2117   -3.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    2.8296   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    0.7197    3.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    0.1426    4.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6584   -0.4455    3.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -1.0461    4.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6708   -1.2756    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9905   -1.6518    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0701   -2.7925    1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3516    0.1183    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    2.1850    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    1.4578    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.0369    2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -0.9006   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -1.7784    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885   -2.5578    0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    0.5327   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -1.6317    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -0.4743    1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -1.1950   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166   -3.0946   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -4.8747   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666   -4.1416   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849   -4.4218    0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -1.6018   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713   -2.8474   -3.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.3678   -1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    0.8811   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.5906   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -0.7315   -4.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    2.5849    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    2.0381    1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    1.2917    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029    1.7351    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753    3.4753   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.2674   -3.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    4.8994   -3.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    4.7449   -2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    3.1371   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    1.1942    3.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626    0.1583    5.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008   -1.4456    4.2831 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
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 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
 22 13  1  0
 33 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 27 65  1  0
 29 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
 37 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₁₁

Average Molecular Weight

524.5574

Monoisotopic Molecular Weight

524.225761994

IUPAC Name

2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

63320-67-2

SMILES

COC1=C(O)C=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037083)
Cytoplasm (HMDB: HMDB0037083)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037083)

Source

Exogenous

Food

Food (HMDB: HMDB0037083)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Not Available

Nutrient (HMDB: HMDB0037083)

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	0.31 g/L	ALOGPS
logP	0.77	ALOGPS
logP	0.56	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	131.7 m³·mol⁻¹	ChemAxon
Polarizability	53.53 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]+	221.163	31661259
DarkChem	[M-H]-	217.294	31661259
DeepCCS	[M+H]+	222.584	30932474
DeepCCS	[M-H]-	220.226	30932474
DeepCCS	[M-2H]-	253.111	30932474
DeepCCS	[M+Na]+	228.79	30932474
AllCCS	[M+H]+	223.6	32859911
AllCCS	[M+H-H2O]+	221.7	32859911
AllCCS	[M+NH4]+	225.2	32859911
AllCCS	[M+Na]+	225.7	32859911
AllCCS	[M-H]-	219.0	32859911
AllCCS	[M+Na-2H]-	221.1	32859911
AllCCS	[M+HCOO]-	223.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8R,8'R)-Secoisolariciresinol 9-glucoside	COC1=C(O)C=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1	5261.1	Standard polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside	COC1=C(O)C=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1	4388.9	Standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside	COC1=C(O)C=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1	4452.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TMS,isomer #1	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4469.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4441.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TMS,isomer #3	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4425.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TMS,isomer #4	COC1=CC(CC(CO)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4409.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TMS,isomer #5	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4386.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TMS,isomer #6	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4395.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TMS,isomer #7	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4465.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4298.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4224.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #11	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4303.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #12	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4269.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #13	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4232.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #14	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4255.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #15	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4294.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #16	COC1=CC(CC(CO)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4230.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #17	COC1=CC(CC(CO)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4238.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #18	COC1=CC(CC(CO)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4294.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #19	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4244.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4297.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #20	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4248.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #21	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4273.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #3	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4252.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #4	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4276.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4302.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #6	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4372.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #7	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4235.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4227.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TMS,isomer #9	COC1=CC(CC(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4200.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4182.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(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	4146.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #11	COC1=CC(CC(COC2OC(CO)C(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	4097.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #12	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4170.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #13	COC1=CC(CC(COC2OC(CO)C(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	4127.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #14	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4209.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #15	COC1=CC(CC(COC2OC(CO)C(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	4216.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #16	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4108.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #17	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4054.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #18	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4098.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #19	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4138.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4131.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #20	COC1=CC(CC(COC2OC(CO)C(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	4046.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #21	COC1=CC(CC(COC2OC(CO)C(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	4088.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #22	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4141.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #23	COC1=CC(CC(COC2OC(CO)C(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	4053.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #24	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4097.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #25	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4128.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #26	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4108.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #27	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4195.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #28	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4176.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #29	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4115.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(CO)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4168.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #30	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4126.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #31	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4164.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #32	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4124.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #33	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4129.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #34	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4158.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #35	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4141.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(CO[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4136.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #5	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	4218.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #6	COC1=CC(CC(COC2OC(CO)C(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	4135.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #7	COC1=CC(CC(COC2OC(CO)C(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	4162.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(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	4139.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TMS,isomer #9	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4232.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4063.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #10	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4094.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #11	COC1=CC(CC(COC2OC(CO)C(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	4061.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #12	COC1=CC(CC(COC2OC(CO)C(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	3989.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #13	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4087.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #14	COC1=CC(CC(COC2OC(CO)C(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	4025.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #15	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4116.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #16	COC1=CC(CC(COC2OC(CO)C(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	4097.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #17	COC1=CC(CC(COC2OC(CO)C(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	3997.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #18	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4101.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #19	COC1=CC(CC(COC2OC(CO)C(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	4049.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4150.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #20	COC1=CC(CC(COC2OC(CO)C(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	4078.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #21	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	3968.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #22	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4064.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #23	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4066.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #24	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	3966.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #25	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4005.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #26	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)CC2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4054.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #27	COC1=CC(CC(COC2OC(CO)C(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	3965.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #28	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO)C(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	3990.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #29	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO)C(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	4026.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4064.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #30	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO)C(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	3998.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #31	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4114.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #32	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4058.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #33	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4146.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #34	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4066.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #35	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4057.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #4	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4139.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #5	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4071.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #6	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4003.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #7	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4085.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #8	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4053.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,4TMS,isomer #9	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4128.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4081.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #10	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4013.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #11	COC1=CC(CC(COC2OC(CO)C(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	3953.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #12	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4041.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #13	COC1=CC(CC(COC2OC(CO)C(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	3969.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #14	COC1=CC(CC(COC2OC(CO)C(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	3998.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #15	COC1=CC(CC(COC2OC(CO)C(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	3978.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #16	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	3990.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #17	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO[Si](C)(C)C)C(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	3951.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #18	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO[Si](C)(C)C)C(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	4032.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #19	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO[Si](C)(C)C)C(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	3954.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	3949.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #20	COC1=CC(CC(CO[Si](C)(C)C)C(COC2OC(CO)C(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	3955.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #21	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4079.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #3	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4031.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4030.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #5	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4104.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #6	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	4023.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #7	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	3953.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #8	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C)C(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	4037.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,5TMS,isomer #9	COC1=CC(CC(COC2OC(CO[Si](C)(C)C)C(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	3964.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TBDMS,isomer #1	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4733.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TBDMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4697.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TBDMS,isomer #3	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4673.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TBDMS,isomer #4	COC1=CC(CC(CO)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4697.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TBDMS,isomer #5	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4656.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TBDMS,isomer #6	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4677.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,1TBDMS,isomer #7	COC1=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4728.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(CO)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4800.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(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	4722.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #11	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4822.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #12	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4752.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #13	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4711.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #14	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4734.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #15	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4795.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #16	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4708.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #17	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4730.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #18	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4805.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #19	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4730.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #2	COC1=CC(CC(COC2OC(CO)C(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	4810.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #20	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4758.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #21	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4785.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #3	COC1=CC(CC(COC2OC(CO)C(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	4762.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #4	COC1=CC(CC(COC2OC(CO)C(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	4789.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #5	COC1=CC(CC(COC2OC(CO)C(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	4821.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #6	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4882.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #7	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)CC2=CC=C(O)C(OC)=C2)=CC=C1O	4730.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(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	4739.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,2TBDMS,isomer #9	COC1=CC(CC(COC2OC(CO)C(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	4695.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #1	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4880.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #10	COC1=CC(CC(COC2OC(CO)C(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	4855.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #11	COC1=CC(CC(COC2OC(CO)C(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	4828.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #12	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4913.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #13	COC1=CC(CC(COC2OC(CO)C(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	4850.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #14	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4945.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #15	COC1=CC(CC(COC2OC(CO)C(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	4985.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #16	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4801.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #17	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4775.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #18	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4780.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #19	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4859.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #2	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4839.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #20	COC1=CC(CC(COC2OC(CO)C(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	4752.4	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #21	COC1=CC(CC(COC2OC(CO)C(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	4767.0	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #22	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OC(CO)C(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	4867.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #23	COC1=CC(CC(COC2OC(CO)C(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	4773.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #24	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OC(CO)C(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	4828.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #25	COC1=CC(CC(CO[Si](C)(C)C(C)(C)C)C(COC2OC(CO)C(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	4850.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #26	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4791.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #27	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4860.9	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #28	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4876.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #29	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4797.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #3	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4861.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #30	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4836.7	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #31	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4857.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #32	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4778.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #33	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4832.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #34	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4846.3	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #35	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4852.8	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #4	COC1=CC(CC(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4859.1	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #5	COC1=CC(CC(CO)C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(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	4958.2	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #6	COC1=CC(CC(COC2OC(CO)C(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	4835.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #7	COC1=CC(CC(COC2OC(CO)C(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	4849.5	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #8	COC1=CC(CC(COC2OC(CO)C(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	4867.6	Semi standard non polar	33892256
(8R,8'R)-Secoisolariciresinol 9-glucoside,3TBDMS,isomer #9	COC1=CC(CC(CO)C(COC2OC(CO)C(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	4968.8	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 - (8R,8'R)-Secoisolariciresinol 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-7903730000-a97b4d4be9259bc82136	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-4740209000-14358ce4c874c0ec7d84	2017-10-06	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 - (8R,8'R)-Secoisolariciresinol 9-glucoside 10V, Positive-QTOF	splash10-056s-0208290000-ccf2b98cab6a282af0c4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 20V, Positive-QTOF	splash10-01ot-0609210000-e206f66961bed78e2ee9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 40V, Positive-QTOF	splash10-000b-4839510000-98b600f59449784411bc	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 10V, Negative-QTOF	splash10-00di-2203290000-f4bc3d6d0bf42ac54c69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 20V, Negative-QTOF	splash10-08ou-5906450000-604099f6828c543f9a4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 40V, Negative-QTOF	splash10-06r6-9105100000-90d8cdd207a397cfd86a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 10V, Positive-QTOF	splash10-02c2-0119010000-4186eb1451adbfa5814e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 20V, Positive-QTOF	splash10-07dt-0429000000-01afbaf3160319763228	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 40V, Positive-QTOF	splash10-0550-0956000000-a824ccf597c1a0dfb5ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 10V, Negative-QTOF	splash10-0229-0208090000-730f376e5d3394f8ca4e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 20V, Negative-QTOF	splash10-0002-1009110000-f2a636e91d790b964f36	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8R,8'R)-Secoisolariciresinol 9-glucoside 40V, Negative-QTOF	splash10-0a4i-8639560000-f7c7e384039cd8119e03	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

FDB016071

KNApSAcK ID

Not Available

Chemspider ID

22370029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14704357

PDB ID

Not Available

ChEBI ID

139406

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 (8R,8'R)-Secoisolariciresinol 9-glucoside (HMDB0037083)

MOL for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

3D MOL for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

3D SDF for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

3D-SDF for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

PDB for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

3D PDB for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

SMILES for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

INCHI for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

Structure for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

3D Structure for HMDB0037083 ((8R,8'R)-Secoisolariciresinol 9-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra