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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:16:31 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038927

Secondary Accession Numbers

HMDB38927

Metabolite Identification

Common Name

Isolariciresinol 9'-O-beta-D-glucoside

Description

Isolariciresinol 9'-O-beta-D-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. Based on a literature review very few articles have been published on Isolariciresinol 9'-O-beta-D-glucoside.

Structure

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

  Mrv0541 05061310442D          

 37 40  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
    5.0013   -0.4125    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
    0.7145   -3.7125    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
    2.1434   -2.8875    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
    2.8579   -1.6500    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
   -3.5724   -1.2375    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   -2.4750    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
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   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
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 36 26  1  0  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
M  END

HMDB0038927
     RDKit          3D
Isolariciresinol 9'-O-beta-D-glucoside
 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.0828    5.7138    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 71  1  0
M  END

  Mrv0541 05061310442D          

 37 40  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
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 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  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 19  1  0  0  0  0
 35  2  1  0  0  0  0
 35 20  1  0  0  0  0
 36 11  1  0  0  0  0
 36 26  1  0  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038927

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3

> <INCHI_KEY>
AHYOMNWKYGMYMB-UHFFFAOYSA-N

> <FORMULA>
C26H34O11

> <MOLECULAR_WEIGHT>
522.5416

> <EXACT_MASS>
522.21011193

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.44788616359678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.009602690000001496

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.454636238136382

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.836336873554703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036931612246734

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
130.28589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038927
     RDKit          3D
Isolariciresinol 9'-O-beta-D-glucoside
 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.0828    5.7138    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    5.0489    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    3.6555    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    2.8477    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    1.4464    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    0.6292   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    0.0825   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    0.8878   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264    0.4617   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1220    1.3275   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -0.7847   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779   -1.1775   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034   -2.4806   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -1.5866   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -1.1646   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -2.0220   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.7216    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -2.8640    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -2.6250    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.3910   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    0.0114    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -0.7310    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.8423   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.0488   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -0.0011   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    1.2655   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    1.5378   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.2117   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.8282   -0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -2.3304   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -2.5793    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -2.2055   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -2.7407   -2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    0.9269    2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.7406    3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    3.1000    3.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    3.9464    4.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    6.7647    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    5.1526    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    5.6618    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    3.3109    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    1.3808   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.8778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    0.9746   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6547   -2.7412   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1336   -3.1713   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9555   -2.5242   -3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -2.5593   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -1.6845   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -3.0933   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.6968    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -3.7303    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -3.2626   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -2.7204    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.4181   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    1.0867    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    0.0334    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.3586   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -0.1001   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    2.0876   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    1.1519   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    2.3818   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   -1.4628   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419   -0.5632    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -3.2644   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -2.5899    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.9006    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -2.1334   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -0.1158    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    1.3080    4.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    3.5274    5.4401 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 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
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 20  6  1  0
 32 23  1  0
 15  7  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
 10 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 37 71  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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1   34                                                            
CONECT    2   35                                                            
CONECT    3    4   12                                                       
CONECT    4    3   17                                                       
CONECT    5   13   14                                                       
CONECT    6   12   19                                                       
CONECT    7   13   20                                                       
CONECT    8   15   18                                                       
CONECT    9   14   27                                                       
CONECT   10   21   28                                                       
CONECT   11   16   36                                                       
CONECT   12    3    6   22                                                  
CONECT   13    5    7   15                                                  
CONECT   14    5    9   16                                                  
CONECT   15    8   13   22                                                  
CONECT   16   11   14   22                                                  
CONECT   17    4   19   29                                                  
CONECT   18    8   20   30                                                  
CONECT   19    6   17   34                                                  
CONECT   20    7   18   35                                                  
CONECT   21   10   23   37                                                  
CONECT   22   12   15   16                                                  
CONECT   23   21   24   31                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   36   37                                                  
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34    1   19                                                       
CONECT   35    2   20                                                       
CONECT   36   11   26                                                       
CONECT   37   21   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0038927
HETATM    1  C1  UNL     1      -1.083   5.714   0.868  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.249   5.049   2.106  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.342   3.655   2.182  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.281   2.848   1.093  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.372   1.446   1.138  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.317   0.629  -0.059  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.633   0.082  -0.470  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.770   0.888  -0.310  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.026   0.462  -0.681  1.00  0.00           C  
HETATM   10  O2  UNL     1      -6.122   1.327  -0.490  1.00  0.00           O  
HETATM   11  C9  UNL     1      -5.199  -0.785  -1.226  1.00  0.00           C  
HETATM   12  O3  UNL     1      -6.478  -1.177  -1.587  1.00  0.00           O  
HETATM   13  C10 UNL     1      -6.603  -2.481  -2.147  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.075  -1.587  -1.386  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.823  -1.165  -1.017  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.624  -2.022  -1.164  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.818  -1.722   0.135  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.054  -2.864   0.477  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.771  -2.625   1.639  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.190  -0.391  -0.140  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.971   0.011   0.675  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.103  -0.731   0.672  1.00  0.00           O  
HETATM   23  C18 UNL     1       2.785  -0.842  -0.507  1.00  0.00           C  
HETATM   24  O6  UNL     1       3.915   0.049  -0.335  1.00  0.00           O  
HETATM   25  C19 UNL     1       4.581  -0.001  -1.569  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.331   1.266  -1.817  1.00  0.00           C  
HETATM   27  O7  UNL     1       6.292   1.538  -0.859  1.00  0.00           O  
HETATM   28  C21 UNL     1       5.480  -1.212  -1.525  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.592  -0.828  -0.737  1.00  0.00           O  
HETATM   30  C22 UNL     1       4.777  -2.330  -0.842  1.00  0.00           C  
HETATM   31  O9  UNL     1       5.291  -2.579   0.426  1.00  0.00           O  
HETATM   32  C23 UNL     1       3.264  -2.206  -0.813  1.00  0.00           C  
HETATM   33  O10 UNL     1       2.754  -2.741  -2.005  1.00  0.00           O  
HETATM   34  C24 UNL     1      -1.529   0.927   2.388  1.00  0.00           C  
HETATM   35  C25 UNL     1      -1.594   1.741   3.529  1.00  0.00           C  
HETATM   36  C26 UNL     1      -1.501   3.100   3.427  1.00  0.00           C  
HETATM   37  O11 UNL     1      -1.560   3.946   4.538  1.00  0.00           O  
HETATM   38  H1  UNL     1      -0.804   6.765   0.988  1.00  0.00           H  
HETATM   39  H2  UNL     1      -0.300   5.153   0.291  1.00  0.00           H  
HETATM   40  H3  UNL     1      -2.029   5.662   0.319  1.00  0.00           H  
HETATM   41  H4  UNL     1      -1.156   3.311   0.124  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.099   1.381  -0.918  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.660   1.878   0.118  1.00  0.00           H  
HETATM   44  H7  UNL     1      -7.023   0.975  -0.775  1.00  0.00           H  
HETATM   45  H8  UNL     1      -7.655  -2.741  -2.361  1.00  0.00           H  
HETATM   46  H9  UNL     1      -6.134  -3.171  -1.401  1.00  0.00           H  
HETATM   47  H10 UNL     1      -5.956  -2.524  -3.054  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.220  -2.559  -1.813  1.00  0.00           H  
HETATM   49  H12 UNL     1      -1.004  -1.684  -2.000  1.00  0.00           H  
HETATM   50  H13 UNL     1      -1.865  -3.093  -1.207  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.632  -1.697   0.905  1.00  0.00           H  
HETATM   52  H15 UNL     1      -0.641  -3.730   0.769  1.00  0.00           H  
HETATM   53  H16 UNL     1       0.649  -3.263  -0.350  1.00  0.00           H  
HETATM   54  H17 UNL     1       0.180  -2.720   2.434  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.129  -0.418  -1.228  1.00  0.00           H  
HETATM   56  H19 UNL     1       1.226   1.087   0.481  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.623   0.033   1.757  1.00  0.00           H  
HETATM   58  H21 UNL     1       2.281  -0.359  -1.385  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.834  -0.100  -2.401  1.00  0.00           H  
HETATM   60  H23 UNL     1       4.580   2.088  -1.902  1.00  0.00           H  
HETATM   61  H24 UNL     1       5.874   1.152  -2.788  1.00  0.00           H  
HETATM   62  H25 UNL     1       6.735   2.382  -1.103  1.00  0.00           H  
HETATM   63  H26 UNL     1       5.823  -1.463  -2.549  1.00  0.00           H  
HETATM   64  H27 UNL     1       6.242  -0.563   0.161  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.991  -3.264  -1.441  1.00  0.00           H  
HETATM   66  H29 UNL     1       6.274  -2.590   0.370  1.00  0.00           H  
HETATM   67  H30 UNL     1       2.946  -2.901   0.004  1.00  0.00           H  
HETATM   68  H31 UNL     1       2.025  -2.133  -2.292  1.00  0.00           H  
HETATM   69  H32 UNL     1      -1.613  -0.116   2.579  1.00  0.00           H  
HETATM   70  H33 UNL     1      -1.718   1.308   4.509  1.00  0.00           H  
HETATM   71  H34 UNL     1      -1.676   3.527   5.440  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   20   42
CONECT    7    8    8   15
CONECT    8    9   43
CONECT    9   10   11   11
CONECT   10   44
CONECT   11   12   14
CONECT   12   13
CONECT   13   45   46   47
CONECT   14   15   15   48
CONECT   15   16
CONECT   16   17   49   50
CONECT   17   18   20   51
CONECT   18   19   52   53
CONECT   19   54
CONECT   20   21   55
CONECT   21   22   56   57
CONECT   22   23
CONECT   23   24   32   58
CONECT   24   25
CONECT   25   26   28   59
CONECT   26   27   60   61
CONECT   27   62
CONECT   28   29   30   63
CONECT   29   64
CONECT   30   31   32   65
CONECT   31   66
CONECT   32   33   67
CONECT   33   68
CONECT   34   35   69
CONECT   35   36   36   70
CONECT   36   37
CONECT   37   71
END

HMDB0038927
     RDKit          3D
Isolariciresinol 9'-O-beta-D-glucoside
 71 74  0  0  0  0  0  0  0  0999 V2000
   -1.0828    5.7138    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490    5.0489    2.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    3.6555    2.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    2.8477    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    1.4464    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173    0.6292   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6335    0.0825   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695    0.8878   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0264    0.4617   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1220    1.3275   -0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990   -0.7847   -1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4779   -1.1775   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6034   -2.4806   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0746   -1.5866   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234   -1.1646   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -2.0220   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.7216    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0541   -2.8640    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -2.6250    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -0.3910   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    0.0114    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -0.7310    0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854   -0.8423   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    0.0488   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -0.0011   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    1.2655   -1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    1.5378   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -1.2117   -1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.8282   -0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7769   -2.3304   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2905   -2.5793    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -2.2055   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -2.7407   -2.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    0.9269    2.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    1.7406    3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    3.1000    3.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    3.9464    4.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    6.7647    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    5.1526    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288    5.6618    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    3.3109    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    1.3808   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.8778    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    0.9746   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6547   -2.7412   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1336   -3.1713   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9555   -2.5242   -3.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -2.5593   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -1.6845   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -3.0933   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.6968    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -3.7303    0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -3.2626   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -2.7204    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.4181   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    1.0867    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    0.0334    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810   -0.3586   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -0.1001   -2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    2.0876   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    1.1519   -2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7351    2.3818   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233   -1.4628   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419   -0.5632    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -3.2644   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -2.5899    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -2.9006    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254   -2.1334   -2.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -0.1158    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    1.3080    4.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764    3.5274    5.4401 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 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
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  5 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36  3  1  0
 20  6  1  0
 32 23  1  0
 15  7  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  4 41  1  0
  6 42  1  0
  8 43  1  0
 10 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 37 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isolariciresinol 9'-O-b-D-glucoside	Generator
Isolariciresinol 9'-O-β-D-glucoside	Generator

Chemical Formula

C₂₆H₃₄O₁₁

Average Molecular Weight

522.5416

Monoisotopic Molecular Weight

522.21011193

IUPAC Name

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

Traditional Name

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

CAS Registry Number

63358-12-3

SMILES

COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3

InChI Key

AHYOMNWKYGMYMB-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
Tetralin
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Primary alcohol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038927)
Cytoplasm (HMDB: HMDB0038927)

Source

Exogenous

Exogenous (HMDB: HMDB0038927)

Food

Food (HMDB: HMDB0038927)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038927)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135 - 138 °C	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	0.38 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.0096	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.84	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	8	ChemAxon
Refractivity	130.29 m³·mol⁻¹	ChemAxon
Polarizability	53.45 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]+	220.518	31661259
DarkChem	[M-H]-	215.86	31661259
DeepCCS	[M+H]+	220.501	30932474
DeepCCS	[M-H]-	218.143	30932474
DeepCCS	[M-2H]-	251.027	30932474
DeepCCS	[M+Na]+	227.282	30932474
AllCCS	[M+H]+	220.8	32859911
AllCCS	[M+H-H2O]+	219.1	32859911
AllCCS	[M+NH4]+	222.3	32859911
AllCCS	[M+Na]+	222.8	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	215.6	32859911
AllCCS	[M+HCOO]-	217.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isolariciresinol 9'-O-beta-D-glucoside	COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1	5092.5	Standard polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside	COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1	4393.9	Standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside	COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1	4600.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isolariciresinol 9'-O-beta-D-glucoside,1TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O	4553.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TMS,isomer #2	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	4568.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TMS,isomer #3	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4544.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TMS,isomer #4	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4523.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TMS,isomer #5	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4529.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TMS,isomer #6	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O	4577.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TMS,isomer #7	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O)C(CO)C2	4595.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O	4335.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #10	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4344.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #11	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(CO)C2	4395.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #12	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4315.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #13	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4314.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #14	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4318.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #15	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(CO)C2	4390.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #16	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4272.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #17	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4327.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #18	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(CO)C2	4344.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #19	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4293.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	4341.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #20	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO)C2	4368.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #21	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O)C(CO[Si](C)(C)C)C2	4385.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4338.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4290.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4311.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4398.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #7	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	4333.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #8	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4362.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TMS,isomer #9	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4324.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O	4169.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #10	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4169.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #11	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4189.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #12	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4255.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #13	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4177.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #14	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4192.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #15	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4230.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #16	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4188.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #17	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4142.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #18	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4172.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #19	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(CO[Si](C)(C)C)C2	4212.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4160.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #20	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4221.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #21	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4292.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #22	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(CO)C2	4265.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #23	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4227.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #24	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(CO)C2	4218.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #25	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(CO)C2	4248.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #26	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4140.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #27	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4167.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #28	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(CO[Si](C)(C)C)C2	4205.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #29	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4222.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4118.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #30	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(CO)C2	4218.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #31	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(CO)C2	4243.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #32	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4148.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #33	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(CO[Si](C)(C)C)C2	4159.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #34	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)C2	4230.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #35	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4184.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4134.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4228.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4220.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #7	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4174.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #8	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4204.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TMS,isomer #9	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4248.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	4095.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #10	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4082.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #11	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4125.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #12	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4198.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #13	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4159.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #14	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4134.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #15	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4109.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #16	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4148.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #17	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4119.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #18	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4116.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #19	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4149.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	4036.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #20	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4131.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #21	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4085.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #22	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4172.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #23	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(CO[Si](C)(C)C)C2	4125.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #24	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4089.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #25	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(CO[Si](C)(C)C)C2	4072.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #26	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4109.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #27	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4231.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #28	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(CO)C2	4159.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #29	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(CO)C2	4232.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	4079.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #30	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)C2	4169.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #31	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4070.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #32	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(CO[Si](C)(C)C)C2	4062.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #33	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4096.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #34	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)C2	4163.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #35	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4075.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C	4105.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4030.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4065.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #7	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4109.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #8	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4042.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,4TMS,isomer #9	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4056.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	4013.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #10	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4006.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #11	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4153.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #12	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	4074.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #13	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4138.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #14	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4082.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #15	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4080.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #16	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4100.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #17	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(CO[Si](C)(C)C)C2	4040.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #18	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4102.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #19	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4038.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	4080.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #20	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)C2	4173.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #21	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4021.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C	4045.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4014.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3985.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4029.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #7	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	4000.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #8	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O[Si](C)(C)C	3997.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,5TMS,isomer #9	COC1=CC(C2C3=CC(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4023.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TBDMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O	4805.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TBDMS,isomer #2	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4819.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TBDMS,isomer #3	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4835.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TBDMS,isomer #4	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4809.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TBDMS,isomer #5	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4828.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TBDMS,isomer #6	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O	4824.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,1TBDMS,isomer #7	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O)C(CO)C2	4840.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O	4861.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #10	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4862.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #11	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(CO)C2	4897.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #12	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4835.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #13	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4825.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #14	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4845.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #15	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(CO)C2	4902.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #16	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4797.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #17	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4849.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #18	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(CO)C2	4854.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #19	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4814.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4852.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #20	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO)C2	4878.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #21	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O)C(CO[Si](C)(C)C(C)(C)C)C2	4908.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4850.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4800.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4828.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4900.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #7	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4856.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #8	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4878.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,2TBDMS,isomer #9	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4842.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #1	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O	4881.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #10	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4856.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #11	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4869.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #12	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4968.4	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #13	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4879.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #14	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4914.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #15	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4939.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #16	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4906.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #17	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4883.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #18	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4882.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #19	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(CO[Si](C)(C)C(C)(C)C)C2	4934.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #2	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4872.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #20	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(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)=CC=C1O	4921.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #21	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(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)=CC=C1O	4985.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #22	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(CO)C2	4962.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #23	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(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)=CC=C1O	4926.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #24	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(CO)C2	4925.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #25	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO)C2	4944.3	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #26	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4860.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #27	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4878.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #28	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(CO[Si](C)(C)C(C)(C)C)C2	4937.2	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #29	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC2OC(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)=CC=C1O	4900.0	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #3	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4844.9	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #30	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(CO)C2	4915.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #31	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO)C2	4934.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #32	COC1=CC(C2C3=CC(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4880.5	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #33	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(CO[Si](C)(C)C(C)(C)C)C2	4904.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #34	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(CO)C2	4942.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #35	COC1=CC2=C(C=C1O)C(C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C2	4911.6	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #4	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4848.8	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #5	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4967.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #6	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	4908.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #7	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	4871.1	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #8	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	4891.7	Semi standard non polar	33892256
Isolariciresinol 9'-O-beta-D-glucoside,3TBDMS,isomer #9	COC1=CC(C2C3=CC(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	4955.3	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 - Isolariciresinol 9'-O-beta-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c03-8502940000-bf03193e80577c5dd87b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-0uk9-7400119000-f8c5d9ba5ec5c1ff6203	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 - Isolariciresinol 9'-O-beta-D-glucoside 10V, Positive-QTOF	splash10-0abc-0108190000-5bb4046ad6095a1a935b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 20V, Positive-QTOF	splash10-0006-0109110000-4ffb448a6f84970bb24b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0006-4209300000-295c193c2519a98d58e9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 10V, Positive-QTOF	splash10-0abc-0108190000-5bb4046ad6095a1a935b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 20V, Positive-QTOF	splash10-0006-0109110000-4ffb448a6f84970bb24b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 40V, Positive-QTOF	splash10-0006-4209300000-295c193c2519a98d58e9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 10V, Negative-QTOF	splash10-00di-1203290000-fc32ea13da1691aaa426	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 20V, Negative-QTOF	splash10-03ml-6906550000-6c2ee876abd6db88c6ed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 40V, Negative-QTOF	splash10-052f-9205100000-1dd32c9cbb62a74c8ddc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 10V, Negative-QTOF	splash10-00di-1203290000-fc32ea13da1691aaa426	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 20V, Negative-QTOF	splash10-03ml-6906550000-6c2ee876abd6db88c6ed	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 40V, Negative-QTOF	splash10-052f-9205100000-1dd32c9cbb62a74c8ddc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 10V, Negative-QTOF	splash10-00di-0002090000-24e81816dc860e5537f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 20V, Negative-QTOF	splash10-056u-3009330000-567753fcc197e455140f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 40V, Negative-QTOF	splash10-03fu-4019420000-c7f0afd5df890e1c6868	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 10V, Positive-QTOF	splash10-004i-0009000000-cd7113f9ec05c98e94ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 20V, Positive-QTOF	splash10-004i-0019000000-220ac395ed7840bd41e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolariciresinol 9'-O-beta-D-glucoside 40V, Positive-QTOF	splash10-004l-0029100000-963c7835d961e3afe161	2021-09-22	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

FDB018394

KNApSAcK ID

C00040746

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

74191750

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 Isolariciresinol 9'-O-beta-D-glucoside (HMDB0038927)

MOL for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

3D MOL for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

3D SDF for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

3D-SDF for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

PDB for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

3D PDB for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

SMILES for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

INCHI for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

Structure for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

3D Structure for HMDB0038927 (Isolariciresinol 9'-O-beta-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra