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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:48:08 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041148

Secondary Accession Numbers

HMDB41148

Metabolite Identification

Common Name

(+)-Lyoniresinol 9-glucoside

Description

(+)-Lyoniresinol 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 (+)-Lyoniresinol 9-glucoside has been detected, but not quantified in, fruits. This could make (+)-lyoniresinol 9-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (+)-Lyoniresinol 9-glucoside.

Structure

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


  Mrv0541 05061312252D          

 41 44  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36  1  1  0  0  0  0
 36 16  1  0  0  0  0
 37  2  1  0  0  0  0
 37 17  1  0  0  0  0
 38  3  1  0  0  0  0
 38 18  1  0  0  0  0
 39  4  1  0  0  0  0
 39 27  1  0  0  0  0
 40 11  1  0  0  0  0
 40 28  1  0  0  0  0
 41 19  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0041148
     RDKit          3D
(+)-Lyoniresinol 9-glucoside
 79 82  0  0  0  0  0  0  0  0999 V2000
   -5.6854    0.5189    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    0.1120    1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.0526    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    0.3610    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.3601    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    0.6056    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    2.0282    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    2.3424    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    3.5170    1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    4.6108    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    5.8032    1.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    6.9952    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    4.3228    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    5.4293    1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    3.0460    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    3.0014    1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    3.2768   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    1.2171    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1162   -5.7875   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6374   -3.7209   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.1967   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672   -2.6533   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -1.5020   -2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.2825    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    0.8600   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    0.5329    1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.0136   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -0.3013   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.6584   -2.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -0.6819   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -0.2851   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -0.6194   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1999    1.5114    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6842    7.2189    3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    7.3256    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    7.8623    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1765    0.9003    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -0.9777    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0194   -4.8567    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -6.0888   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -5.6739   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -7.7015   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -5.5688   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091   -4.1254    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -4.3639   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -2.4799   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -2.9492   -3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.7551   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2662   -0.2415    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9436   -0.6034   -0.6617 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  2  0
  9 10  1  0
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 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
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 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  2  0
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 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 33  6  1  0
 15  7  2  0
 31 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 12 48  1  0
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 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 41 79  1  0
M  END


  Mrv0541 05061312252D          

 41 44  0  0  0  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36  1  1  0  0  0  0
 36 16  1  0  0  0  0
 37  2  1  0  0  0  0
 37 17  1  0  0  0  0
 38  3  1  0  0  0  0
 38 18  1  0  0  0  0
 39  4  1  0  0  0  0
 39 27  1  0  0  0  0
 40 11  1  0  0  0  0
 40 28  1  0  0  0  0
 41 19  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041148

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1C(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3

> <INCHI_KEY>
PACBNJFGEWTGCE-UHFFFAOYSA-N

> <FORMULA>
C28H38O13

> <MOLECULAR_WEIGHT>
582.5935

> <EXACT_MASS>
582.231241302

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
59.802632455058564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.3057398413333321

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.882089142166604

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.243176658341316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.612076662126972

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
143.21229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041148
     RDKit          3D
(+)-Lyoniresinol 9-glucoside
 79 82  0  0  0  0  0  0  0  0999 V2000
   -5.6854    0.5189    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    0.1120    1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.0526    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    0.3610    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.3601    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    0.6056    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    2.0282    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    2.3424    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    3.5170    1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    4.6108    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    5.8032    1.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    6.9952    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    4.3228    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    5.4293    1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    3.0460    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    3.0014    1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    3.2768   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    1.2171    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.1079    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.1025   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -1.2263   -1.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -2.3296   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -3.4211   -1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.5771   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -5.7875   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -6.8367   -0.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -4.5354   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -3.9443    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -3.7209   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.1967   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672   -2.6533   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -1.5020   -2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.2825    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    0.8600   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    0.5329    1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.0136   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -0.3013   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.6584   -2.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -0.6819   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -0.2851   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -0.6194   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -0.1482    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600    0.6936    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    1.5114    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    0.6005    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.0848    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    3.7180    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    7.2189    3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    7.3256    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    7.8623    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    5.4608    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    2.8020   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    4.3626   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    2.8847   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.6408    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.9003    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -0.9777    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -0.1689   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.7411   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -2.1166   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -4.8567    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -6.0888   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -5.6739   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -7.7015   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -5.5688   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091   -4.1254    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -4.3639   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -2.4799   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -2.9492   -3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.7551   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -1.2699    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    1.6359   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    1.4683   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662   -0.2415    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    0.0033   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -1.0495   -4.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -1.3655   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.3524   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436   -0.6034   -0.6617 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 33  6  1  0
 15  7  2  0
 31 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 41 79  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       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   37                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   12   14                                                       
CONECT    6   12   18                                                       
CONECT    7   13   16                                                       
CONECT    8   13   17                                                       
CONECT    9   15   29                                                       
CONECT   10   19   30                                                       
CONECT   11   14   40                                                       
CONECT   12    5    6   21                                                  
CONECT   13    7    8   20                                                  
CONECT   14    5   11   15                                                  
CONECT   15    9   14   20                                                  
CONECT   16    7   22   36                                                  
CONECT   17    8   22   37                                                  
CONECT   18    6   24   38                                                  
CONECT   19   10   23   41                                                  
CONECT   20   13   15   21                                                  
CONECT   21   12   20   27                                                  
CONECT   22   16   17   31                                                  
CONECT   23   19   25   32                                                  
CONECT   24   18   27   33                                                  
CONECT   25   23   26   34                                                  
CONECT   26   25   28   35                                                  
CONECT   27   21   24   39                                                  
CONECT   28   26   40   41                                                  
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36    1   16                                                       
CONECT   37    2   17                                                       
CONECT   38    3   18                                                       
CONECT   39    4   27                                                       
CONECT   40   11   28                                                       
CONECT   41   19   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0041148
HETATM    1  C1  UNL     1      -5.685   0.519   2.850  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.937   0.112   1.506  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.811   0.053   0.632  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.566   0.361   1.108  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.403   0.360   0.349  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.177   0.606   1.060  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.661   2.028   1.255  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.768   2.342   1.439  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.232   3.517   1.665  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.342   4.611   1.748  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.766   5.803   1.982  1.00  0.00           O  
HETATM   12  C10 UNL     1       1.202   6.995   2.217  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.035   4.323   1.563  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.857   5.429   1.648  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.512   3.046   1.318  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.902   3.001   1.146  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.444   3.277  -0.160  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.846   1.217   1.275  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.475  -0.108   0.504  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.156  -0.102  -0.834  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.947  -1.226  -1.624  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.622  -2.330  -1.149  1.00  0.00           C  
HETATM   23  O6  UNL     1       1.842  -3.421  -1.000  1.00  0.00           O  
HETATM   24  C18 UNL     1       2.464  -4.577  -0.646  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.116  -5.788  -1.507  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.856  -6.837  -0.954  1.00  0.00           O  
HETATM   27  C20 UNL     1       3.950  -4.535  -0.534  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.241  -3.944   0.725  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.637  -3.721  -1.574  1.00  0.00           C  
HETATM   30  O9  UNL     1       5.806  -3.197  -0.998  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.767  -2.653  -2.142  1.00  0.00           C  
HETATM   32  O10 UNL     1       4.530  -1.502  -2.347  1.00  0.00           O  
HETATM   33  C23 UNL     1      -0.108  -0.282   0.116  1.00  0.00           C  
HETATM   34  C24 UNL     1       0.120   0.860  -0.154  1.00  0.00           C  
HETATM   35  O11 UNL     1       0.266   0.533   1.328  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.516   0.014  -1.018  1.00  0.00           C  
HETATM   37  C26 UNL     1      -3.788  -0.301  -1.481  1.00  0.00           C  
HETATM   38  O12 UNL     1      -3.894  -0.658  -2.856  1.00  0.00           O  
HETATM   39  C27 UNL     1      -2.641  -0.682  -3.583  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.907  -0.285  -0.684  1.00  0.00           C  
HETATM   41  O13 UNL     1      -6.130  -0.619  -1.249  1.00  0.00           O  
HETATM   42  H1  UNL     1      -4.995  -0.148   3.355  1.00  0.00           H  
HETATM   43  H2  UNL     1      -6.660   0.694   3.378  1.00  0.00           H  
HETATM   44  H3  UNL     1      -5.200   1.511   2.749  1.00  0.00           H  
HETATM   45  H4  UNL     1      -3.477   0.601   2.190  1.00  0.00           H  
HETATM   46  H5  UNL     1      -1.322   0.085   2.012  1.00  0.00           H  
HETATM   47  H6  UNL     1       2.288   3.718   1.785  1.00  0.00           H  
HETATM   48  H7  UNL     1       1.684   7.219   3.209  1.00  0.00           H  
HETATM   49  H8  UNL     1       1.935   7.326   1.399  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.443   7.862   2.145  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.843   5.461   1.569  1.00  0.00           H  
HETATM   52  H11 UNL     1      -4.444   2.802  -0.244  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.646   4.363  -0.308  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.727   2.885  -0.895  1.00  0.00           H  
HETATM   55  H14 UNL     1       2.746   1.641   0.865  1.00  0.00           H  
HETATM   56  H15 UNL     1       2.177   0.900   2.314  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.820  -0.978   0.998  1.00  0.00           H  
HETATM   58  H17 UNL     1       3.298  -0.169  -0.619  1.00  0.00           H  
HETATM   59  H18 UNL     1       2.095   0.741  -1.488  1.00  0.00           H  
HETATM   60  H19 UNL     1       3.176  -2.117  -0.201  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.019  -4.857   0.372  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.044  -6.089  -1.412  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.476  -5.674  -2.532  1.00  0.00           H  
HETATM   64  H23 UNL     1       2.438  -7.702  -1.133  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.407  -5.569  -0.585  1.00  0.00           H  
HETATM   66  H25 UNL     1       5.209  -4.125   0.920  1.00  0.00           H  
HETATM   67  H26 UNL     1       4.985  -4.364  -2.401  1.00  0.00           H  
HETATM   68  H27 UNL     1       5.668  -2.480  -0.364  1.00  0.00           H  
HETATM   69  H28 UNL     1       3.335  -2.949  -3.098  1.00  0.00           H  
HETATM   70  H29 UNL     1       5.460  -1.755  -2.409  1.00  0.00           H  
HETATM   71  H30 UNL     1      -0.329  -1.270   0.284  1.00  0.00           H  
HETATM   72  H31 UNL     1      -0.621   1.636  -0.435  1.00  0.00           H  
HETATM   73  H32 UNL     1       0.887   1.468  -0.579  1.00  0.00           H  
HETATM   74  H33 UNL     1       0.266  -0.242   1.819  1.00  0.00           H  
HETATM   75  H34 UNL     1      -1.642   0.003  -1.601  1.00  0.00           H  
HETATM   76  H35 UNL     1      -2.767  -1.050  -4.580  1.00  0.00           H  
HETATM   77  H36 UNL     1      -1.945  -1.366  -3.027  1.00  0.00           H  
HETATM   78  H37 UNL     1      -2.274   0.352  -3.558  1.00  0.00           H  
HETATM   79  H38 UNL     1      -6.944  -0.603  -0.662  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   45
CONECT    5    6   36   36
CONECT    6    7   33   46
CONECT    7    8   15   15
CONECT    8    9    9   18
CONECT    9   10   47
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   48   49   50
CONECT   13   14   15
CONECT   14   51
CONECT   15   16
CONECT   16   17
CONECT   17   52   53   54
CONECT   18   19   55   56
CONECT   19   20   33   57
CONECT   20   21   58   59
CONECT   21   22
CONECT   22   23   31   60
CONECT   23   24
CONECT   24   25   27   61
CONECT   25   26   62   63
CONECT   26   64
CONECT   27   28   29   65
CONECT   28   66
CONECT   29   30   31   67
CONECT   30   68
CONECT   31   32   69
CONECT   32   70
CONECT   33   34   71
CONECT   34   35   72   73
CONECT   35   74
CONECT   36   37   75
CONECT   37   38   40   40
CONECT   38   39
CONECT   39   76   77   78
CONECT   40   41
CONECT   41   79
END

HMDB0041148
     RDKit          3D
(+)-Lyoniresinol 9-glucoside
 79 82  0  0  0  0  0  0  0  0999 V2000
   -5.6854    0.5189    2.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374    0.1120    1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    0.0526    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    0.3610    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4032    0.3601    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    0.6056    1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    2.0282    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682    2.3424    1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    3.5170    1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    4.6108    1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7663    5.8032    1.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    6.9952    2.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    4.3228    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    5.4293    1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    3.0460    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024    3.0014    1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    3.2768   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    1.2171    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.1079    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564   -0.1025   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -1.2263   -1.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -2.3296   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -3.4211   -1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -4.5771   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -5.7875   -1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -6.8367   -0.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -4.5354   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -3.9443    0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374   -3.7209   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.1967   -0.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672   -2.6533   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -1.5020   -2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.2825    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    0.8600   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    0.5329    1.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.0136   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -0.3013   -1.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.6584   -2.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406   -0.6819   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -0.2851   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -0.6194   -1.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9955   -0.1482    3.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6600    0.6936    3.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999    1.5114    2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    0.6005    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    0.0848    2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    3.7180    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    7.2189    3.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9354    7.3256    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4434    7.8623    2.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    5.4608    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4435    2.8020   -0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    4.3626   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    2.8847   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.6408    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.9003    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -0.9777    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -0.1689   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.7411   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -2.1166   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -4.8567    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -6.0888   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4756   -5.6739   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385   -7.7015   -1.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -5.5688   -0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091   -4.1254    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851   -4.3639   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -2.4799   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -2.9492   -3.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602   -1.7551   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -1.2699    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    1.6359   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    1.4683   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662   -0.2415    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419    0.0033   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -1.0495   -4.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -1.3655   -3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.3524   -3.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436   -0.6034   -0.6617 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  1  0
 33 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 33  6  1  0
 15  7  2  0
 31 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 41 79  1  0
M  END

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Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₁₃

Average Molecular Weight

582.5935

Monoisotopic Molecular Weight

582.231241302

IUPAC Name

2-{[6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1C(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C12

InChI Identifier

InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3

InChI Key

PACBNJFGEWTGCE-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
1-aryltetralin lignan
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Tetralin
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Phenol
Alkyl aryl ether
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041148)
Cytoplasm (HMDB: HMDB0041148)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041148)

Source

Exogenous

Food

Food (HMDB: HMDB0041148)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041148)

Not Available

Nutrient (HMDB: HMDB0041148)

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	0.43 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-0.31	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.21 m³·mol⁻¹	ChemAxon
Polarizability	59.8 Å³	ChemAxon
Number of Rings	4	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]+	232.181	31661259
DarkChem	[M-H]-	227.186	31661259
DeepCCS	[M-2H]-	259.758	30932474
DeepCCS	[M+Na]+	235.639	30932474
AllCCS	[M+H]+	231.2	32859911
AllCCS	[M+H-H2O]+	229.9	32859911
AllCCS	[M+NH4]+	232.4	32859911
AllCCS	[M+Na]+	232.8	32859911
AllCCS	[M-H]-	226.8	32859911
AllCCS	[M+Na-2H]-	229.2	32859911
AllCCS	[M+HCOO]-	231.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Lyoniresinol 9-glucoside	COC1=CC(=CC(OC)=C1O)C1C(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C12	4898.6	Standard polar	33892256
(+)-Lyoniresinol 9-glucoside	COC1=CC(=CC(OC)=C1O)C1C(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C12	4628.6	Standard non polar	33892256
(+)-Lyoniresinol 9-glucoside	COC1=CC(=CC(OC)=C1O)C1C(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C12	4925.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-Lyoniresinol 9-glucoside,1TMS,isomer #1	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O)C(O)C1O)C2	4720.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TMS,isomer #2	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4744.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TMS,isomer #3	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2CO)=CC(OC)=C1O	4726.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2CO)=CC(OC)=C1O	4698.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TMS,isomer #5	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O	4672.0	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TMS,isomer #6	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4687.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O)C2CO)=CC(OC)=C1O	4705.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O)C2CO)=CC(OC)=C1O[Si](C)(C)C	4543.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #10	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4489.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #11	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4511.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #12	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2CO)=CC(OC)=C1O	4535.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #13	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2CO)=CC(OC)=C1O	4573.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #14	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O	4527.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #15	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4560.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #16	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2CO)=CC(OC)=C1O	4540.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #17	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O	4504.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #18	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4504.0	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #19	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O	4480.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #2	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO)C(O)C(O)C1O)C2	4545.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #20	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4520.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #21	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4511.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #3	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2	4555.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #4	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2	4556.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #5	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2	4501.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #6	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2	4528.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4527.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #8	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4537.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TMS,isomer #9	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4528.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2CO)=CC(OC)=C1O[Si](C)(C)C	4394.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #10	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2	4451.0	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #11	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2	4396.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #12	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2	4431.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #13	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	4387.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #14	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	4406.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #15	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	4402.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #16	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4377.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #17	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4379.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #18	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4330.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #19	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4345.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #2	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2CO)=CC(OC)=C1O[Si](C)(C)C	4402.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #20	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4428.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #21	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4374.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #22	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4414.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #23	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4362.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #24	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4387.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #25	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4374.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #26	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2CO)=CC(OC)=C1O	4427.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #27	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O	4372.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #28	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4411.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #29	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O	4434.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #3	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O[Si](C)(C)C	4334.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #30	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4508.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #31	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4447.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #32	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O	4372.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #33	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4389.0	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #34	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4434.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #35	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4385.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O[Si](C)(C)C	4376.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #5	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4368.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #6	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C2	4398.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #7	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C2	4394.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #8	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C2	4350.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,3TMS,isomer #9	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C2	4361.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2CO)=CC(OC)=C1O[Si](C)(C)C	4308.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #10	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4226.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #11	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C2	4310.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #12	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C2	4257.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #13	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C2	4290.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #14	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	4253.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #15	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	4279.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #16	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	4260.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #17	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C2	4335.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #18	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C2	4419.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #19	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	4348.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #2	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O[Si](C)(C)C	4251.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #20	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C2	4322.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #21	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4294.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #22	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4235.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #23	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4274.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #24	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4235.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #25	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4263.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #26	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4243.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #27	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O	4308.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #28	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4374.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #29	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4314.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #3	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O[Si](C)(C)C	4291.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #30	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO[Si](C)(C)C)=CC(OC)=C1O	4283.0	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #31	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O	4310.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #32	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4391.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #33	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4325.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #34	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4441.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #35	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O	4300.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4248.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #5	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2CO)=CC(OC)=C1O[Si](C)(C)C	4256.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #6	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O[Si](C)(C)C	4285.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4260.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #8	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2CO)=CC(OC)=C1O[Si](C)(C)C	4266.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,4TMS,isomer #9	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2CO[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4213.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TBDMS,isomer #1	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O)C(O)C1O)C2	4968.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TBDMS,isomer #2	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O)C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4973.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TBDMS,isomer #3	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2CO)=CC(OC)=C1O	4962.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TBDMS,isomer #4	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2CO)=CC(OC)=C1O	4970.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TBDMS,isomer #5	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2CO)=CC(OC)=C1O	4933.0	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TBDMS,isomer #6	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2CO)=CC(OC)=C1O	4950.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,1TBDMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O)C2CO)=CC(OC)=C1O	4938.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O)C2CO)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5046.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #10	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4986.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #11	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4993.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #12	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2CO)=CC(OC)=C1O	5021.2	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #13	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2CO)=CC(OC)=C1O	5047.9	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #14	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2CO)=CC(OC)=C1O	5010.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #15	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2CO)=CC(OC)=C1O	5027.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #16	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2CO)=CC(OC)=C1O	5022.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #17	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2CO)=CC(OC)=C1O	4986.7	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #18	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2CO)=CC(OC)=C1O	4987.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #19	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2CO)=CC(OC)=C1O	4958.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #2	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(CO[Si](C)(C)C(C)(C)C)C(COC1OC(CO)C(O)C(O)C1O)C2	5054.5	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #20	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2CO)=CC(OC)=C1O	5002.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #21	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2CO)=CC(OC)=C1O	4994.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #3	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C2	5050.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #4	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C2	5048.8	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #5	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C2	4989.4	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #6	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(CO)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C2	5021.3	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(COC3OC(CO)C(O)C(O)C3O)C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5025.6	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #8	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5035.1	Semi standard non polar	33892256
(+)-Lyoniresinol 9-glucoside,2TBDMS,isomer #9	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2CO[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5028.6	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 - (+)-Lyoniresinol 9-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mbi-6401290000-1a96a63a2005c7bf77a2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9311116000-2bf97845bfda71cf4b5c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS ("(+)-Lyoniresinol 9-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Lyoniresinol 9-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - (+)-Lyoniresinol 9-glucoside 10V, Positive-QTOF	splash10-0gc0-0102590000-f30abc495174edacc266	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 20V, Positive-QTOF	splash10-0udi-0304940000-97179cedefc560ef47f9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 40V, Positive-QTOF	splash10-0udi-4307970000-2781beacfc4abde50442	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 10V, Negative-QTOF	splash10-01q9-1200390000-d5aba701e09ee894f8fe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 20V, Negative-QTOF	splash10-03di-4502490000-a67e0f7710731185dd7a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 40V, Negative-QTOF	splash10-052f-9102520000-37e0958a6eed0f998680	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 10V, Positive-QTOF	splash10-0udr-0014920000-0cc0ef9b54ddf946beb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 20V, Positive-QTOF	splash10-0udi-0004910000-1a55bebcdc8b2b28141a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 40V, Positive-QTOF	splash10-0f79-1349600000-f46b364c98a7cb6a2bb8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 10V, Negative-QTOF	splash10-0gx0-0101590000-27cb713da7bc080d0a83	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 20V, Negative-QTOF	splash10-0udr-3014960000-f9ac2c33ee660cc3d63b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Lyoniresinol 9-glucoside 40V, Negative-QTOF	splash10-0kbs-3009560000-5a4d8c06ad0d02524020	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021034

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

74256819

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 (+)-Lyoniresinol 9-glucoside (HMDB0041148)

MOL for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

3D MOL for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

3D SDF for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

3D-SDF for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

PDB for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

3D PDB for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

SMILES for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

INCHI for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

Structure for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

3D Structure for HMDB0041148 ((+)-Lyoniresinol 9-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra