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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2020-11-01 18:42:47 UTC

Update Date

2021-09-14 14:57:34 UTC

HMDB ID

HMDB0240737

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxymatairesinol glucuronide 1

Description

Hydroxymatairesinol glucuronide 1 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 Hydroxymatairesinol glucuronide 1.

Structure

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


  Mrv1652311012019422D          

 39 42  0  0  0  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 39  1  0  0  0  0
M  END

HMDB0240737
     RDKit          3D
Hydroxymatairesinol glucuronide 1
 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652311012019422D          

 39 42  0  0  0  0            999 V2000
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240737

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C(O)C1COC(=O)C1CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O13/c1-35-17-9-12(4-5-15(17)27)19(28)14-10-37-25(34)13(14)7-11-3-6-16(18(8-11)36-2)38-26-22(31)20(29)21(30)23(39-26)24(32)33/h3-6,8-9,13-14,19-23,26-31H,7,10H2,1-2H3,(H,32,33)

> <INCHI_KEY>
GUJNNQFVFGFZPK-UHFFFAOYSA-N

> <FORMULA>
C26H30O13

> <MOLECULAR_WEIGHT>
550.513

> <EXACT_MASS>
550.168641026

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.183708405828966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[4-({4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.15473461566666685

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.908810227939911

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.143973770780072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2001994674996785

> <JCHEM_POLAR_SURFACE_AREA>
201.67

> <JCHEM_REFRACTIVITY>
129.06289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[4-({4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0240737
     RDKit          3D
Hydroxymatairesinol glucuronide 1
 69 72  0  0  0  0  0  0  0  0999 V2000
    9.0342    0.8102    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -0.1752    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602   -0.5532    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186   -0.0031    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -0.3788    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    0.2718    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    1.6657    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.1327    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.2349    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -1.3927   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -0.3096   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.2253   -2.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.7806   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    1.9223   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    1.5999   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.7756    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.4686    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594    0.9387    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.6743    1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    0.1709    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926    1.0375    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274    0.6533    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    0.8754   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489    0.4937   -1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    1.4999   -1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649   -0.7111    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323   -1.1880   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218   -1.7216    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -2.5300    2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -1.1328    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766   -0.8706    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    0.7551   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    0.2305   -1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    0.0369   -2.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    1.0798   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -1.3206   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623   -1.8739   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989   -1.4887   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719   -2.0343   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785    0.4904    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6144    1.7685    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    0.9231    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    0.7402    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -0.0222    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    1.8614    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    0.7105    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -1.3336    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0621    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.0833   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.8068   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    2.2693   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    2.1975    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    1.6391    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534   -0.0631   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8464    1.3593    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778    2.3484   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2136   -0.6648    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687   -0.8387   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754   -2.4156    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447   -2.9124    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -1.8328    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.6679    3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.5982   -2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -0.4830   -3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.0378   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.9163   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -1.6480   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957   -2.6137   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.7248   -2.0788 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 13  8  1  0
 35 15  1  0
 30 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
M  END

HEADER    PROTEIN                                 01-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-NOV-20         0                                  
HETATM    1  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.914  -7.835   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.438  -9.300   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.898  -9.300   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.993 -10.546   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.423  -7.835   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.958  -7.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.813  -8.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.349  -7.914   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.204  -8.944   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.525 -10.451   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.620 -11.481   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.085 -11.005   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.229 -12.036   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.694 -11.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.014 -10.053   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.478  -9.578   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.869  -9.023   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.190  -7.517   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.405  -9.499   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.260  -8.468   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.838 -12.590   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.303 -12.114   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.518 -14.097   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.989 -10.927   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.309 -12.433   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.774 -12.909   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.134  -9.896   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   26   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   22   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   19                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0240737
HETATM    1  C1  UNL     1       9.034   0.810   1.645  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.935  -0.175   0.606  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.660  -0.553   0.167  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.519  -0.003   0.706  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.238  -0.379   0.269  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.126   0.272   0.907  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.414   1.666   0.953  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.755   0.133   0.411  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.160  -1.235   0.373  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.558  -1.393  -0.921  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.876  -0.310  -1.728  1.00  0.00           C  
HETATM   12  O4  UNL     1       1.706  -0.225  -2.970  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.468   0.781  -0.909  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.492   1.922  -0.871  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.148   1.600  -0.366  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.245   1.776   0.961  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.480   1.469   1.435  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.459   0.939   0.575  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.653   0.674   1.173  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.838   0.171   0.712  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.893   1.037   1.068  1.00  0.00           O  
HETATM   22  C16 UNL     1      -7.027   0.653   0.397  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.986   0.875  -1.074  1.00  0.00           C  
HETATM   24  O7  UNL     1      -7.949   0.494  -1.768  1.00  0.00           O  
HETATM   25  O8  UNL     1      -5.881   1.500  -1.620  1.00  0.00           O  
HETATM   26  C18 UNL     1      -7.465  -0.711   0.763  1.00  0.00           C  
HETATM   27  O9  UNL     1      -8.232  -1.188  -0.335  1.00  0.00           O  
HETATM   28  C19 UNL     1      -6.422  -1.722   1.065  1.00  0.00           C  
HETATM   29  O10 UNL     1      -6.861  -2.530   2.112  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.099  -1.133   1.473  1.00  0.00           C  
HETATM   31  O11 UNL     1      -4.977  -0.871   2.819  1.00  0.00           O  
HETATM   32  C21 UNL     1      -2.108   0.755  -0.730  1.00  0.00           C  
HETATM   33  O12 UNL     1      -3.058   0.230  -1.611  1.00  0.00           O  
HETATM   34  C22 UNL     1      -2.709   0.037  -2.953  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.835   1.080  -1.181  1.00  0.00           C  
HETATM   36  C24 UNL     1       5.217  -1.321  -0.720  1.00  0.00           C  
HETATM   37  C25 UNL     1       6.362  -1.874  -1.263  1.00  0.00           C  
HETATM   38  C26 UNL     1       7.599  -1.489  -0.817  1.00  0.00           C  
HETATM   39  O13 UNL     1       8.772  -2.034  -1.351  1.00  0.00           O  
HETATM   40  H1  UNL     1       8.379   0.490   2.496  1.00  0.00           H  
HETATM   41  H2  UNL     1       8.614   1.768   1.280  1.00  0.00           H  
HETATM   42  H3  UNL     1      10.088   0.923   1.965  1.00  0.00           H  
HETATM   43  H4  UNL     1       6.607   0.740   1.489  1.00  0.00           H  
HETATM   44  H5  UNL     1       4.128  -0.022   1.996  1.00  0.00           H  
HETATM   45  H6  UNL     1       4.910   1.861   0.129  1.00  0.00           H  
HETATM   46  H7  UNL     1       2.115   0.711   1.155  1.00  0.00           H  
HETATM   47  H8  UNL     1       1.265  -1.334   1.070  1.00  0.00           H  
HETATM   48  H9  UNL     1       2.807  -2.062   0.660  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.420   1.083  -1.423  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.914   2.807  -0.336  1.00  0.00           H  
HETATM   51  H12 UNL     1       1.388   2.269  -1.933  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.457   2.198   1.668  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.705   1.639   2.499  1.00  0.00           H  
HETATM   54  H15 UNL     1      -4.853  -0.063  -0.348  1.00  0.00           H  
HETATM   55  H16 UNL     1      -7.846   1.359   0.817  1.00  0.00           H  
HETATM   56  H17 UNL     1      -5.478   2.348  -1.221  1.00  0.00           H  
HETATM   57  H18 UNL     1      -8.214  -0.665   1.602  1.00  0.00           H  
HETATM   58  H19 UNL     1      -9.169  -0.839  -0.264  1.00  0.00           H  
HETATM   59  H20 UNL     1      -6.275  -2.416   0.191  1.00  0.00           H  
HETATM   60  H21 UNL     1      -7.745  -2.912   1.969  1.00  0.00           H  
HETATM   61  H22 UNL     1      -4.299  -1.833   1.167  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.265  -1.668   3.355  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.783  -0.598  -2.970  1.00  0.00           H  
HETATM   64  H25 UNL     1      -3.486  -0.483  -3.526  1.00  0.00           H  
HETATM   65  H26 UNL     1      -2.481   1.038  -3.383  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.624   0.916  -2.225  1.00  0.00           H  
HETATM   67  H28 UNL     1       4.285  -1.648  -1.098  1.00  0.00           H  
HETATM   68  H29 UNL     1       6.296  -2.614  -2.041  1.00  0.00           H  
HETATM   69  H30 UNL     1       8.692  -2.725  -2.079  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   43
CONECT    5    6   36   36
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   13   46
CONECT    9   10   47   48
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   49
CONECT   14   15   50   51
CONECT   15   16   16   35
CONECT   16   17   52
CONECT   17   18   18   53
CONECT   18   19   32
CONECT   19   20
CONECT   20   21   30   54
CONECT   21   22
CONECT   22   23   26   55
CONECT   23   24   24   25
CONECT   25   56
CONECT   26   27   28   57
CONECT   27   58
CONECT   28   29   30   59
CONECT   29   60
CONECT   30   31   61
CONECT   31   62
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   63   64   65
CONECT   35   66
CONECT   36   37   67
CONECT   37   38   38   68
CONECT   38   39
CONECT   39   69
END

HMDB0240737
     RDKit          3D
Hydroxymatairesinol glucuronide 1
 69 72  0  0  0  0  0  0  0  0999 V2000
    9.0342    0.8102    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349   -0.1752    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602   -0.5532    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186   -0.0031    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -0.3788    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    0.2718    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    1.6657    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.1327    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.2349    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -1.3927   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -0.3096   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.2253   -2.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    0.7806   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    1.9223   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    1.5999   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.7756    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.4686    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4594    0.9387    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.6743    1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    0.1709    0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8926    1.0375    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274    0.6533    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    0.8754   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489    0.4937   -1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    1.4999   -1.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4649   -0.7111    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2323   -1.1880   -0.3353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218   -1.7216    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -2.5300    2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -1.1328    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9766   -0.8706    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    0.7551   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0577    0.2305   -1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    0.0369   -2.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    1.0798   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -1.3206   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623   -1.8739   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5989   -1.4887   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719   -2.0343   -1.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785    0.4904    2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6144    1.7685    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0880    0.9231    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    0.7402    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -0.0222    1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    1.8614    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    0.7105    1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -1.3336    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0621    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    1.0833   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.8068   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    2.2693   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    2.1975    1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    1.6391    2.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534   -0.0631   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8464    1.3593    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778    2.3484   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2136   -0.6648    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1687   -0.8387   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2754   -2.4156    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447   -2.9124    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -1.8328    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -1.6679    3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829   -0.5982   -2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -0.4830   -3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.0378   -3.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.9163   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -1.6480   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2957   -2.6137   -2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.7248   -2.0788 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
  5 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  3  1  0
 13  8  1  0
 35 15  1  0
 30 20  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 39 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[4-({4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₂₆H₃₀O₁₃

Average Molecular Weight

550.513

Monoisotopic Molecular Weight

550.168641026

IUPAC Name

3,4,5-trihydroxy-6-[4-({4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[4-({4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-oxooxolan-3-yl}methyl)-2-methoxyphenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(O)C1COC(=O)C1CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=C1

InChI Identifier

InChI=1S/C26H30O13/c1-35-17-9-12(4-5-15(17)27)19(28)14-10-37-25(34)13(14)7-11-3-6-16(18(8-11)36-2)38-26-22(31)20(29)21(30)23(39-26)24(32)33/h3-6,8-9,13-14,19-23,26-31H,7,10H2,1-2H3,(H,32,33)

InChI Key

GUJNNQFVFGFZPK-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
Dibenzylbutyrolactone
Furanoid lignan
9,9p-epoxylignan
Tetrahydrofuran lignan
Lignan lactone
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy acid
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Gamma butyrolactone
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0240737)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.74	ALOGPS
logP	0.15	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	129.06 m³·mol⁻¹	ChemAxon
Polarizability	52.18 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
DeepCCS	[M+H]+	209.328	30932474
DeepCCS	[M-H]-	206.932	30932474
DeepCCS	[M-2H]-	239.815	30932474
DeepCCS	[M+Na]+	215.241	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxymatairesinol glucuronide 1	COC1=CC(=CC=C1O)C(O)C1COC(=O)C1CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=C1	5483.0	Standard polar	33892256
Hydroxymatairesinol glucuronide 1	COC1=CC(=CC=C1O)C(O)C1COC(=O)C1CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=C1	4399.3	Standard non polar	33892256
Hydroxymatairesinol glucuronide 1	COC1=CC(=CC=C1O)C(O)C1COC(=O)C1CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(OC)=C1	4864.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxymatairesinol glucuronide 1,1TMS,isomer #1	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	4658.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TMS,isomer #2	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(OC)=C2)=CC=C1O	4655.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TMS,isomer #3	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)=CC=C1O	4619.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TMS,isomer #4	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)=CC=C1O	4639.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TMS,isomer #5	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4634.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TMS,isomer #6	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(OC)=C2)=CC=C1O	4597.0	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #1	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	4502.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #10	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)=CC=C1O	4471.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #11	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)=CC=C1O	4496.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #12	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4494.0	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #13	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)=CC=C1O	4466.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #14	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4509.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #15	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4474.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #2	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	4477.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #3	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4485.8	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #4	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4502.3	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #5	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4506.0	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #6	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O)C(OC)=C2)=CC=C1O	4454.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #7	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)=CC=C1O	4480.5	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #8	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)=CC=C1O	4500.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TMS,isomer #9	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4500.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #1	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O	4360.3	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #10	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4435.7	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #11	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(OC)=C2)=CC=C1O	4365.0	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #12	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(OC)=C2)=CC=C1O	4343.8	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #13	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4367.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #14	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)=CC=C1O	4384.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #15	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4400.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #16	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4398.8	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #17	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)=CC=C1O	4379.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #18	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4398.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #19	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4423.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #2	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4381.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #20	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4384.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #3	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4399.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #4	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4404.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #5	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4392.3	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #6	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4381.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #7	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4399.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #8	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4413.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TMS,isomer #9	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4421.7	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #1	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4288.3	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #10	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4361.5	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #11	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(OC)=C2)=CC=C1O	4255.0	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #12	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4302.5	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #13	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4257.0	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #14	COC1=CC(C(O[Si](C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4299.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #15	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(OC)=C2)=CC=C1O	4321.7	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #2	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4271.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #3	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4290.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #4	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4312.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #5	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4336.5	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #6	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4320.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #7	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4312.8	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #8	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4355.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,4TMS,isomer #9	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4319.7	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TBDMS,isomer #1	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	4914.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TBDMS,isomer #2	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(OC)=C2)=CC=C1O	4913.7	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TBDMS,isomer #3	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)=CC=C1O	4903.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TBDMS,isomer #4	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)=CC=C1O	4924.3	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TBDMS,isomer #5	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4923.8	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,1TBDMS,isomer #6	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(OC)=C2)=CC=C1O	4877.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #1	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	4969.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #10	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)=CC=C1O	4955.8	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #11	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)=CC=C1O	4989.0	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #12	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4995.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #13	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)=CC=C1O	4957.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #14	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5013.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #15	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4956.3	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #2	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4958.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #3	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4981.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #4	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5001.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #5	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4995.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #6	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(OC)=C2)=CC=C1O	4930.5	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #7	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)=CC=C1O	4961.5	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #8	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)=CC=C1O	4991.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,2TBDMS,isomer #9	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4976.5	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #1	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5036.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #10	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5101.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #11	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(OC)=C2)=CC=C1O	5031.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #12	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)=CC=C1O	5045.6	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #13	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5025.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #14	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(OC)=C2)=CC=C1O	5052.8	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #15	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5063.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #16	COC1=CC(C(O[Si](C)(C)C(C)(C)C)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5072.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #17	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[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)C3O)C(OC)=C2)=CC=C1O	5051.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #18	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5073.9	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #19	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5085.2	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #2	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5049.1	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #20	COC1=CC(C(O)C2COC(=O)C2CC2=CC=C(OC3OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	5057.7	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #3	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5070.5	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #4	COC1=CC(CC2C(=O)OCC2C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5061.0	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #5	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5077.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #6	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5071.0	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #7	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5077.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #8	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5077.4	Semi standard non polar	33892256
Hydroxymatairesinol glucuronide 1,3TBDMS,isomer #9	COC1=CC(CC2C(=O)OCC2C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5089.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS ("Hydroxymatairesinol glucuronide 1,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol glucuronide 1 GC-MS (TMS_3_3) - 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 - Hydroxymatairesinol glucuronide 1 10V, Positive-QTOF	splash10-001i-0102390000-e63f57036649cb7eefb8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol glucuronide 1 20V, Positive-QTOF	splash10-000i-0913470000-f3575e211dd84fd3f8c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol glucuronide 1 40V, Positive-QTOF	splash10-009i-1913100000-834ca3e3f13601116bf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol glucuronide 1 10V, Negative-QTOF	splash10-000t-0001090000-ed31133e64ae89e5cfb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol glucuronide 1 20V, Negative-QTOF	splash10-0a4j-1902250000-9d4ed55215d49a56994e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol glucuronide 1 40V, Negative-QTOF	splash10-052b-2881390000-759b7b8eee3ea7048cf2	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

Not Available

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

Not Available

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

Not Available

Showing metabocard for Hydroxymatairesinol glucuronide 1 (HMDB0240737)

MOL for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

3D MOL for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

3D SDF for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

3D-SDF for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

PDB for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

3D PDB for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

SMILES for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

INCHI for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

Structure for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

3D Structure for HMDB0240737 (Hydroxymatairesinol glucuronide 1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra