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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:17:00 UTC

Update Date

2021-09-14 15:41:38 UTC

HMDB ID

HMDB0059971

Secondary Accession Numbers

HMDB59971

Metabolite Identification

Common Name

4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide

Description

4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

  Mrv1652304062013102D          

 28 29  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -2.1688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9130   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6275   -2.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6275   -2.9938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9130   -3.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1985   -2.9938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3420   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130   -4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0564   -2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420   -0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  6  0  0  0
 21 25  1  1  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 17 15  1  1  0  0  0
M  END

HMDB0059971
     RDKit          3D
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide
 50 51  0  0  0  0  0  0  0  0999 V2000
   -1.2982    1.9334   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.7553    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    0.3348    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.5525    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.2687    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.7814    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.3871   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.0684   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -1.0506    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -1.4155    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.6350   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.9826   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    0.4826   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    1.2695   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    0.8350   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.1737    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    0.0965   -0.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1747   -0.1343    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905    0.0704    0.6426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3551    0.4576    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5653    0.6758    1.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    0.5774    3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -1.2011   -0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0530   -0.9538   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641   -1.7678   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1850   -2.7447   -0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.7522   -1.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3336    0.0746   -2.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.4026   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.1003    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.0187   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    2.3370    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    2.2474    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.5967    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -0.5567   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.9835   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -1.6794    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608   -2.2979    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.8063    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.0975   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    1.7267   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.1825   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728    0.9002   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.3705    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.9253    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120   -0.7915   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -2.2891   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -2.5308    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -1.3155   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    0.4251   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  8  1  0
 27 17  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  6
 19 43  1  6
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  6
 28 50  1  0
M  END

  Mrv1652304062013102D          

 28 29  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -2.1688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9130   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6275   -2.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6275   -2.9938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9130   -3.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1985   -2.9938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3420   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9130   -4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4841   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0564   -2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3420   -0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  6  0  0  0
 21 25  1  1  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 17 15  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0059971

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O11/c18-8(5-7-1-3-9(19)10(20)6-7)2-4-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-20,22-24H,2,4-5H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1

> <INCHI_KEY>
FZTBEBWSWJPSHQ-AHLSELSJSA-N

> <FORMULA>
C17H22O11

> <MOLECULAR_WEIGHT>
402.35

> <EXACT_MASS>
402.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.597179259072945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.996942625333333

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.43898683471051

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1922072963889745

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7389115468608303

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
89.09849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059971
     RDKit          3D
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide
 50 51  0  0  0  0  0  0  0  0999 V2000
   -1.2982    1.9334   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.7553    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    0.3348    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.5525    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.2687    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.7814    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.3871   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.0684   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -1.0506    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -1.4155    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.6350   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.9826   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    0.4826   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    1.2695   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    0.8350   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.1737    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    0.0965   -0.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1747   -0.1343    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905    0.0704    0.6426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3551    0.4576    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5653    0.6758    1.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    0.5774    3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -1.2011   -0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0530   -0.9538   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641   -1.7678   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1850   -2.7447   -0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.7522   -1.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3336    0.0746   -2.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.4026   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.1003    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.0187   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    2.3370    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    2.2474    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.5967    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -0.5567   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.9835   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -1.6794    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608   -2.2979    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.8063    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.0975   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    1.7267   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.1825   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728    0.9002   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.3705    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.9253    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120   -0.7915   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -2.2891   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -2.5308    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -1.3155   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    0.4251   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  8  1  0
 27 17  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  6
 19 43  1  6
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  6
 28 50  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.165  -1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.499  -2.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.499  -3.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.165  -4.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.169  -3.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.169  -2.145   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.165   0.165   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.502  -1.375   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.832  -4.455   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.166  -3.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.500  -4.455   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.166  -2.145   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.833  -3.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.167  -4.455   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.501  -3.685   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -8.167  -5.995   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -11.571  -4.048   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -12.904  -3.278   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -14.238  -4.048   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.238  -5.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.904  -6.358   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.571  -5.588   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.572  -3.278   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -15.572  -6.358   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -12.904  -7.898   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -10.237  -6.358   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -16.905  -4.048   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -15.572  -1.738   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    8                                                  
CONECT    7    1                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   22   18   15                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   25                                                  
CONECT   22   17   21   26                                                  
CONECT   23   19   27   28                                                  
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   23                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0059971
HETATM    1  O1  UNL     1      -1.298   1.933  -0.256  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.011   0.755   0.024  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.392   0.335   0.267  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.273   1.552   0.106  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.729   1.269   0.326  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.993   0.781   1.595  1.00  0.00           O  
HETATM    7  C5  UNL     1       3.230   0.387  -0.776  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.666   0.068  -0.618  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.011  -1.051   0.103  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.314  -1.415   0.296  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.319  -0.635  -0.252  1.00  0.00           C  
HETATM   12  O3  UNL     1       8.644  -0.983  -0.071  1.00  0.00           O  
HETATM   13  C10 UNL     1       6.982   0.483  -0.972  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.985   1.270  -1.524  1.00  0.00           O  
HETATM   15  C11 UNL     1       5.664   0.835  -1.156  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.028  -0.174   0.109  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.381   0.097  -0.096  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.175  -0.134   1.026  1.00  0.00           O  
HETATM   19  C13 UNL     1      -5.491   0.070   0.643  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.355   0.458   1.771  1.00  0.00           C  
HETATM   21  O7  UNL     1      -7.565   0.676   1.581  1.00  0.00           O  
HETATM   22  O8  UNL     1      -5.823   0.577   3.032  1.00  0.00           O  
HETATM   23  C15 UNL     1      -5.979  -1.201  -0.024  1.00  0.00           C  
HETATM   24  O9  UNL     1      -7.053  -0.954  -0.877  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.864  -1.768  -0.845  1.00  0.00           C  
HETATM   26  O10 UNL     1      -4.185  -2.745  -0.090  1.00  0.00           O  
HETATM   27  C17 UNL     1      -3.845  -0.752  -1.274  1.00  0.00           C  
HETATM   28  O11 UNL     1      -4.334   0.075  -2.306  1.00  0.00           O  
HETATM   29  H1  UNL     1       0.702  -0.403  -0.516  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.461  -0.100   1.272  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.123   2.019  -0.888  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.983   2.337   0.854  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.257   2.247   0.242  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.194   0.597   2.132  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.696  -0.557  -0.894  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.151   0.983  -1.729  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.235  -1.679   0.543  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.561  -2.298   0.865  1.00  0.00           H  
HETATM   39  H11 UNL     1       8.897  -1.806   0.460  1.00  0.00           H  
HETATM   40  H12 UNL     1       7.757   2.097  -2.058  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.433   1.727  -1.732  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.508   1.182  -0.339  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.573   0.900  -0.117  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.232   1.370   3.292  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.271  -1.925   0.755  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.712  -0.792  -1.797  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.213  -2.289  -1.763  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.221  -2.531   0.875  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.998  -1.316  -1.733  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.540   0.425  -2.771  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    7   33
CONECT    6   34
CONECT    7    8   35   36
CONECT    8    9    9   15
CONECT    9   10   37
CONECT   10   11   11   38
CONECT   11   12   13
CONECT   12   39
CONECT   13   14   15   15
CONECT   14   40
CONECT   15   41
CONECT   16   17
CONECT   17   18   27   42
CONECT   18   19
CONECT   19   20   23   43
CONECT   20   21   21   22
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
END

HMDB0059971
     RDKit          3D
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide
 50 51  0  0  0  0  0  0  0  0999 V2000
   -1.2982    1.9334   -0.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107    0.7553    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    0.3348    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.5525    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292    1.2687    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.7814    1.5950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.3871   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    0.0684   -0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -1.0506    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3136   -1.4155    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.6350   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443   -0.9826   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820    0.4826   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850    1.2695   -1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    0.8350   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -0.1737    0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    0.0965   -0.0962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1747   -0.1343    1.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4905    0.0704    0.6426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3551    0.4576    1.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5653    0.6758    1.5808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    0.5774    3.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -1.2011   -0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0530   -0.9538   -0.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641   -1.7678   -0.8453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1850   -2.7447   -0.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.7522   -1.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3336    0.0746   -2.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016   -0.4026   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.1003    1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.0187   -0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    2.3370    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    2.2474    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    0.5967    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -0.5567   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.9835   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -1.6794    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608   -2.2979    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8970   -1.8063    0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    2.0975   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    1.7267   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076    1.1825   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728    0.9002   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    1.3705    3.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -1.9253    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120   -0.7915   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -2.2891   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209   -2.5308    0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -1.3155   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    0.4251   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  8  1  0
 27 17  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  6
 19 43  1  6
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  6
 28 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valerate-O-glucuronide	Generator

Chemical Formula

C₁₇H₂₂O₁₁

Average Molecular Weight

402.35

Monoisotopic Molecular Weight

402.116211546

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C17H22O11/c18-8(5-7-1-3-9(19)10(20)6-7)2-4-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-20,22-24H,2,4-5H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1

InChI Key

FZTBEBWSWJPSHQ-AHLSELSJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Hexose monosaccharide
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Carboxylic acid
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0059971)

Organ

Liver (HMDB: HMDB0059971)
Kidney (HMDB: HMDB0059971)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059971)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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
Water Solubility	5.47 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.1 m³·mol⁻¹	ChemAxon
Polarizability	38.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.167	31661259
DarkChem	[M-H]-	188.01	31661259
DeepCCS	[M+H]+	185.812	30932474
DeepCCS	[M-H]-	183.651	30932474
DeepCCS	[M-2H]-	216.892	30932474
DeepCCS	[M+Na]+	191.725	30932474
AllCCS	[M+H]+	192.4	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.7	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide	OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C=C1	4885.2	Standard polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide	OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C=C1	3296.7	Standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide	OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=C(O)C=C1	3469.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC1=CC=C(O)C(O)=C1	3343.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O	3354.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@H]1O	3346.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3350.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3340.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	3323.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	3347.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3258.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3325.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3313.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@@H]1O[Si](C)(C)C	3308.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3281.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3260.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3294.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3277.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #17	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3255.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3295.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3275.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC1=CC=C(O)C(O)=C1	3286.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #20	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3258.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3296.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC1=CC=C(O)C(O)=C1	3279.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C1	3276.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C)C=C1O	3284.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C)=CC=C1O	3268.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3313.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O	3278.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	3265.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3224.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C1	3248.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)C=C1O	3258.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)=CC=C1O	3244.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O	3241.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3231.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3261.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3257.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3252.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3321.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3285.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3221.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O	3263.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O	3276.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C	3272.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #23	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC=C1O	3252.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #24	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC=C1O	3266.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #25	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3295.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3283.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3259.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #28	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3244.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3261.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3224.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3262.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3240.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #32	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3248.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3257.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3239.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #35	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3255.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3225.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3241.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC1=CC=C(O)C(O)=C1	3257.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C1	3268.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C)C=C1O	3254.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C)=CC=C1O	3249.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3221.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3219.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC1=CC=C(O)C(O)=C1	3253.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)C=C1O	3243.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)=CC=C1O	3234.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O	3257.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3248.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3245.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O	3235.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #18	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3228.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3248.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3223.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3228.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3268.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3288.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3256.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3267.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3238.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3292.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O	3260.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C	3257.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3269.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3242.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #30	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC=C1O	3253.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3260.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #32	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3242.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3249.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3260.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #35	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3254.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3228.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3217.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3225.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3227.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3223.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3254.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3257.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3251.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O	3259.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #12	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3247.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3263.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3268.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3258.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3292.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3274.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3275.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3257.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3259.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3284.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3277.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3263.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3251.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3270.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3243.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3230.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3251.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3226.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3271.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3282.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3264.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3273.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3251.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)C=C1O[Si](C)(C)C	3287.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3291.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC1=CC=C(O)C(O)=C1	3575.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O	3589.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@H]1O	3582.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3588.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3620.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O	3582.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O	3617.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3738.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3757.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3750.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3745.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	3792.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3760.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3764.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3804.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3768.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3783.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3797.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC1=CC=C(O)C(O)=C1	3732.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3765.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3779.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC1=CC=C(O)C(O)=C1	3727.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C1	3737.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)C=C1O	3779.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3763.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3791.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O	3800.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC=C1O	3771.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3981.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C1	3872.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)O[Si](C)(C)C(C)(C)C)C=C1O	3991.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3969.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O	3999.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3970.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3965.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4007.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3974.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3947.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3915.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3953.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O	3980.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3992.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3986.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC=C1O	3950.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3958.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3893.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3908.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	3979.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	3944.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3994.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3895.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	3985.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3961.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4004.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3983.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3967.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3974.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3876.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3905.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC1=CC=C(O)C(O)=C1	3875.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C1	3881.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)C=C1O	3989.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3966.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4159.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4010.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC1=CC=C(O)C(O)=C1	4013.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)O[Si](C)(C)C(C)(C)C)C=C1O	4136.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)O[Si](C)(C)C(C)(C)C)=CC=C1O	4104.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O	4142.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4107.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4147.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O	4133.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4096.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4154.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4160.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4145.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4158.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4176.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4149.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4133.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4106.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4088.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O	4144.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C=C1O[Si](C)(C)C(C)(C)C	4138.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4144.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4148.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC=C1O	4103.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4148.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4102.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4134.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4146.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4154.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4159.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4121.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4112.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4124.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4002.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4050.0	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 - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i9-9723000000-42b9b972c960fd7c43f9	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-004i-6122119000-79b4f2a38a18e3fff263	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide 10V, Positive-QTOF	splash10-0a70-0595100000-5f55f438d395ca557db5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide 20V, Positive-QTOF	splash10-0a6r-2962000000-9c0b358dde04d43da752	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide 40V, Positive-QTOF	splash10-0ab9-7941000000-03f6f894d0f11aa27fc0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide 10V, Negative-QTOF	splash10-0a4i-0392200000-b7124ec206c8fba6bfc8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide 20V, Negative-QTOF	splash10-056r-3972000000-55e8895c7829ddc756d9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide 40V, Negative-QTOF	splash10-0a6u-9840000000-97103e4362f5332822c4	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22827565	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20853910	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Diabetes mellitus	23637065	details

Associated Disorders and Diseases

Disease References

Diabetes mellitus type 2
Llorach R, Urpi-Sarda M, Tulipani S, Garcia-Aloy M, Monagas M, Andres-Lacueva C: Metabolomic fingerprint in patients at high risk of cardiovascular disease by cocoa intervention. Mol Nutr Food Res. 2013 Jun;57(6):962-73. doi: 10.1002/mnfr.201200736. Epub 2013 May 2. [PubMed:23637065 ]

Associated OMIM IDs

125853 (Diabetes mellitus type 2)

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

124202072

PDB ID

Not Available

ChEBI ID

88690

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

van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]

Showing metabocard for 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide (HMDB0059971)

MOL for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D MOL for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D SDF for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D-SDF for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

PDB for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D PDB for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

SMILES for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

INCHI for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

Structure for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D Structure for HMDB0059971 (4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra