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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:17:12 UTC

Update Date

2021-09-14 15:29:56 UTC

HMDB ID

HMDB0059974

Secondary Accession Numbers

HMDB59974

Metabolite Identification

Common Name

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

Description

4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-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


  Mrv1652304062013112D          

 30 31  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
   -1.5173   -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
   -7.8048   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2338   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2338   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8048   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6627   -2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.3866    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 21 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  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
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
  5 30  1  0  0  0  0
M  END

HMDB0059974
     RDKit          3D
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
 56 57  0  0  0  0  0  0  0  0999 V2000
   -0.7182   -1.8148   -1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.1237   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -1.2065   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.2793    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.3711   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -1.6760   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.5716    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4987    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7688   -0.4255    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -0.5187    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963   -1.4214    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    0.3444   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7762    1.2891   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745    2.1568   -2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    1.3530   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -0.3426    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -0.2396    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    0.2328   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.3607    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -0.5355   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   -0.7880    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794   -1.4171   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9237   -1.6429   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910   -2.6114   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    0.5248    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922    0.8137    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    1.6378   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    1.3536   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    1.7564    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    2.4301    1.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.9702   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -2.2352   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.7779    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.6066    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.0488   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.1426    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.3064    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.6044    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055   -1.1078    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1877   -2.3433    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    0.3108   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592    2.0833   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357    2.0992   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    0.4815    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -1.2218    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    0.0449    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -1.4514    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401   -0.7424   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6235   -1.0604   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754   -3.4070   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5008    0.5087    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895    0.0104    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3560    2.5685   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877    1.8574   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.3816   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    3.3927    1.1258 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  1  0
 10 12  2  0
 12 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  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15  8  1  0
 29 19  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
M  END


  Mrv1652304062013112D          

 30 31  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
   -1.5173   -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
   -7.8048   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2338   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2338   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8048   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5193   -4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904   -3.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6627   -2.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9482   -0.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904   -1.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.3866    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 21 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  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
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
  5 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059974

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O12/c19-9(3-8-4-10(20)6-11(21)5-8)1-2-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h4-6,9,13-21,23-27H,1-3,7H2

> <INCHI_KEY>
NLJOFAILECLFIF-UHFFFAOYSA-N

> <FORMULA>
C18H26O12

> <MOLECULAR_WEIGHT>
434.3918

> <EXACT_MASS>
434.142426296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.599774446099815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoate

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-1.618315670999999

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.64801324319081

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30069274965091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.755135860700112

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
96.11399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059974
     RDKit          3D
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
 56 57  0  0  0  0  0  0  0  0999 V2000
   -0.7182   -1.8148   -1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.1237   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -1.2065   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.2793    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.3711   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -1.6760   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.5716    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4987    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7688   -0.4255    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -0.5187    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963   -1.4214    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    0.3444   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7762    1.2891   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745    2.1568   -2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    1.3530   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -0.3426    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -0.2396    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    0.2328   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.3607    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -0.5355   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   -0.7880    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794   -1.4171   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9237   -1.6429   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910   -2.6114   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    0.5248    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922    0.8137    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    1.6378   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    1.3536   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    1.7564    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    2.4301    1.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.9702   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -2.2352   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.7779    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.6066    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.0488   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.1426    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.3064    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.6044    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055   -1.1078    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1877   -2.3433    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    0.3108   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592    2.0833   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357    2.0992   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    0.4815    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -1.2218    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    0.0449    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -1.4514    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401   -0.7424   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6235   -1.0604   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754   -3.4070   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5008    0.5087    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895    0.0104    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3560    2.5685   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877    1.8574   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.3816   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    3.3927    1.1258 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  1  0
 10 12  2  0
 12 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  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15  8  1  0
 29 19  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  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  C   UNK     0      -2.832  -4.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.166  -3.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.500  -4.455   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.166  -2.145   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.833  -3.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.167  -4.455   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.501  -3.685   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -8.167  -5.995   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -14.569  -4.048   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -15.903  -3.278   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -17.236  -4.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.236  -5.588   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.903  -6.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.569  -5.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.570  -3.278   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -18.570  -6.358   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -15.903  -7.898   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -13.235  -6.358   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -19.904  -4.048   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -18.570  -1.738   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -13.235  -3.278   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.902  -2.508   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.502  -4.455   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   29                                                       
CONECT   15   13                                                            
CONECT   16   21   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   24                                                  
CONECT   21   16   20   25                                                  
CONECT   22   18   26   27                                                  
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   22                                                            
CONECT   28   16   29                                                       
CONECT   29   28   14                                                       
CONECT   30    5                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0059974
HETATM    1  O1  UNL     1      -0.718  -1.815  -1.054  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.105  -1.124  -0.402  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.535  -1.206  -0.797  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.304  -0.279   0.148  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.766  -0.371  -0.264  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.184  -1.676  -0.135  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.531   0.572   0.650  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.952   0.499   0.268  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.769  -0.426   0.875  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.122  -0.519   0.533  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.996  -1.421   1.101  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.599   0.344  -0.425  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.776   1.289  -1.049  1.00  0.00           C  
HETATM   14  O4  UNL     1       8.274   2.157  -2.018  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.441   1.353  -0.686  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.349  -0.343   0.622  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.698  -0.240   1.024  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.469   0.233  -0.036  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.797   0.361   0.277  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.531  -0.536  -0.499  1.00  0.00           O  
HETATM   21  C14 UNL     1      -5.785  -0.788   0.058  1.00  0.00           C  
HETATM   22  C15 UNL     1      -6.679  -1.417  -0.962  1.00  0.00           C  
HETATM   23  O8  UNL     1      -7.924  -1.643  -0.331  1.00  0.00           O  
HETATM   24  O9  UNL     1      -6.191  -2.611  -1.459  1.00  0.00           O  
HETATM   25  C16 UNL     1      -6.400   0.525   0.491  1.00  0.00           C  
HETATM   26  O10 UNL     1      -6.092   0.814   1.839  1.00  0.00           O  
HETATM   27  C17 UNL     1      -5.779   1.638  -0.329  1.00  0.00           C  
HETATM   28  O11 UNL     1      -5.790   1.354  -1.692  1.00  0.00           O  
HETATM   29  C18 UNL     1      -4.335   1.756   0.114  1.00  0.00           C  
HETATM   30  O12 UNL     1      -4.353   2.430   1.356  1.00  0.00           O  
HETATM   31  H1  UNL     1       1.723  -0.970  -1.842  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.892  -2.235  -0.591  1.00  0.00           H  
HETATM   33  H3  UNL     1       2.001   0.778   0.016  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.165  -0.607   1.193  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.814  -0.049  -1.314  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.730  -2.143   0.595  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.430   0.306   1.702  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.167   1.604   0.440  1.00  0.00           H  
HETATM   39  H9  UNL     1       6.405  -1.108   1.628  1.00  0.00           H  
HETATM   40  H10 UNL     1       9.188  -2.343   0.770  1.00  0.00           H  
HETATM   41  H11 UNL     1       9.630   0.311  -0.720  1.00  0.00           H  
HETATM   42  H12 UNL     1       9.259   2.083  -2.261  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.836   2.099  -1.192  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.730   0.482   1.867  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.128  -1.222   1.310  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.935   0.045   1.337  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.720  -1.451   0.946  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.840  -0.742  -1.829  1.00  0.00           H  
HETATM   49  H19 UNL     1      -8.623  -1.060  -0.738  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.475  -3.407  -0.953  1.00  0.00           H  
HETATM   51  H21 UNL     1      -7.501   0.509   0.403  1.00  0.00           H  
HETATM   52  H22 UNL     1      -6.089   0.010   2.393  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.356   2.568  -0.148  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.088   1.857  -2.164  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.752   2.382  -0.572  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.466   3.393   1.126  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    7   35
CONECT    6   36
CONECT    7    8   37   38
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   43
CONECT   16   17
CONECT   17   18   44   45
CONECT   18   19
CONECT   19   20   29   46
CONECT   20   21
CONECT   21   22   25   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   50
CONECT   25   26   27   51
CONECT   26   52
CONECT   27   28   29   53
CONECT   28   54
CONECT   29   30   55
CONECT   30   56
END

HMDB0059974
     RDKit          3D
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide
 56 57  0  0  0  0  0  0  0  0999 V2000
   -0.7182   -1.8148   -1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.1237   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -1.2065   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -0.2793    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.3711   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -1.6760   -0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.5716    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.4987    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7688   -0.4255    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   -0.5187    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963   -1.4214    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    0.3444   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7762    1.2891   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2745    2.1568   -2.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409    1.3530   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -0.3426    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -0.2396    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    0.2328   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.3607    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -0.5355   -0.4989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   -0.7880    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6794   -1.4171   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9237   -1.6429   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1910   -2.6114   -1.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3997    0.5248    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922    0.8137    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    1.6378   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901    1.3536   -1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    1.7564    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531    2.4301    1.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.9702   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -2.2352   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    0.7779    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648   -0.6066    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -0.0488   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.1426    0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    0.3064    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.6044    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4055   -1.1078    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1877   -2.3433    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    0.3108   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2592    2.0833   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357    2.0992   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    0.4815    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -1.2218    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    0.0449    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -1.4514    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8401   -0.7424   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6235   -1.0604   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4754   -3.4070   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5008    0.5087    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0895    0.0104    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3560    2.5685   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877    1.8574   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524    2.3816   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    3.3927    1.1258 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  1  0
 10 12  2  0
 12 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  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 15  8  1  0
 29 19  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 19 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valerate-O-methyl-O-glucuronide	Generator
{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoic acid	Generator

Chemical Formula

C₁₈H₂₆O₁₂

Average Molecular Weight

434.3918

Monoisotopic Molecular Weight

434.142426296

IUPAC Name

{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoate

Traditional Name

{[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl 5-(3,5-dihydroxyphenyl)-4-hydroxypentanoate

CAS Registry Number

Not Available

SMILES

OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C18H26O12/c19-9(3-8-4-10(20)6-11(21)5-8)1-2-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h4-6,9,13-21,23-27H,1-3,7H2

InChI Key

NLJOFAILECLFIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Acetal
Carbonyl hydrate
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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: HMDB0059974)

Organ

Liver (HMDB: HMDB0059974)
Kidney (HMDB: HMDB0059974)

Excreta

Biofluid or Excreta

Urine (PMID: 22827565)

Source

Endogenous

Endogenous (HMDB: HMDB0059974)

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	6.74 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	206.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	96.11 m³·mol⁻¹	ChemAxon
Polarizability	42.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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]+	197.807	31661259
DarkChem	[M-H]-	193.864	31661259
DeepCCS	[M+H]+	193.523	30932474
DeepCCS	[M-H]-	191.165	30932474
DeepCCS	[M-2H]-	225.251	30932474
DeepCCS	[M+Na]+	200.484	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	201.9	32859911
AllCCS	[M+Na]+	202.5	32859911
AllCCS	[M-H]-	195.4	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	197.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	3.19 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1002 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	710.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	69.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	284.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	281.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	937.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	576.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	107.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	896.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	640.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	454.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	382.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide	OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1	6075.7	Standard polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide	OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1	3705.6	Standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide	OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1	4045.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1	3943.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O)C1O	3973.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(O)C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC1C(O)O	3939.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C1O	3928.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C(O)C1O	3939.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)=C1	3929.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1	3926.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3956.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1C(O)C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C1O[Si](C)(C)C	3912.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C(O[Si](C)(C)C)C1O	3910.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	3864.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C(O)C1O[Si](C)(C)C	3922.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	3844.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	3878.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #17	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3862.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C)C(O)C1O)CC1=CC(O)=CC(O)=C1	3886.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O[Si](C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	3871.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3896.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C)=C1	3865.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O)C1O	3952.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	3905.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3953.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3936.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1	3844.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=C1	3754.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3793.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3772.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)=C1	3845.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3890.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3872.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3895.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3802.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3822.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3802.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC1=CC(O)=CC(O)=C1	3856.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3828.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #21	C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3884.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #22	C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3884.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #23	C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3877.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #24	C[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3856.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3796.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3802.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #27	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3768.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3807.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #29	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3730.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	3835.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #30	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3782.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3857.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)=C1	3801.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	3803.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3811.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=C1	3781.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3815.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC1=CC(O)=CC(O)=C1	3769.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3737.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3678.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3762.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=C1	3703.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3707.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3687.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3717.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #17	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3659.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #18	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3696.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #19	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3692.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	3737.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3752.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3712.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3771.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #23	C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3807.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #24	C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3835.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #25	C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3802.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #26	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3688.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #27	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3663.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #28	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3709.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3754.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3783.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3765.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3762.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #32	C[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3822.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3756.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #34	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3680.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #35	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3685.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #36	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3686.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)=C1	3704.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	3769.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3784.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=C1	3717.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3781.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=C1	3699.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	3696.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3656.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #11	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3614.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3653.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #13	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3605.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #14	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3638.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3657.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #16	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3606.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #17	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3617.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #18	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3612.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #19	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1	3633.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3735.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #20	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3610.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #21	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3654.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3670.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3704.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3685.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #25	C[Si](C)(C)OC(O[Si](C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3791.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #26	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3623.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #27	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3641.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #28	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3636.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3709.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=C1	3641.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #30	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3637.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3714.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=C1	3601.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3659.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #7	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3619.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #8	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3731.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,5TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=C1	3635.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3684.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #10	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3565.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #11	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3556.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #12	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3547.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #13	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1	3564.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #14	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3594.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #15	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3580.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3657.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #17	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3568.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=C1	3558.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3609.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #4	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3578.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3583.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #6	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3565.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #7	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3598.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3563.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,6TMS,isomer #9	C[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3545.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1	4201.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O)C1O	4211.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC1C(O)O	4185.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C1O	4182.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C(O)C1O	4186.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)=C1	4155.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1	4352.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4346.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(O)C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C1O[Si](C)(C)C(C)(C)C	4312.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4318.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4288.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4324.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4279.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4300.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4309.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1=CC(O)=CC(O)=C1	4314.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	4297.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	4322.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=C1	4321.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O)C1O	4392.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4320.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4353.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4343.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC1=CC(O)=CC(O)=C1	4464.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=C1	4377.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	4400.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4443.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4458.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4474.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4462.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4460.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4426.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4403.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4404.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1=CC(O)=CC(O)=C1	4409.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4418.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4440.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4440.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4429.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4418.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4386.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4387.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4396.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4401.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4389.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	4411.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4398.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	4426.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=C1	4420.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	4379.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	4390.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)=C1	4383.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	4394.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1=CC(O)=CC(O)=C1	4499.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	4510.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4555.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	4498.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=C1	4489.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	4483.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4554.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	4498.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4565.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)OCOC2OC(C(O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4548.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4540.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	4492.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4522.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4523.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4543.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4560.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4589.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(O[Si](C)(C)C(C)(C)C)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4545.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4525.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4545.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4536.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4508.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	4522.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4515.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4522.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(O)C1OC(OCOC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4546.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4508.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4531.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4519.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)OCOC2OC(C(O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4534.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)=C1	4522.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC1=CC(O)=CC(O)=C1	4478.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	4496.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)=C1	4493.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CCC(=O)OCOC1OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	4500.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)OCOC2OC(C(O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)=C1	4502.4	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',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r2-9723300000-1eaa8afa7750025c4786	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0fg6-3693116000-586ee2abea54f5d2b8e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-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',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 10V, Positive-QTOF	splash10-0a6r-0490200000-660d9747c573dd3a770b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 20V, Positive-QTOF	splash10-0a4i-3890100000-9ccfa8e9540c27f011fd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 40V, Positive-QTOF	splash10-0ads-4930000000-07aed164d71885908c96	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 10V, Negative-QTOF	splash10-0a4r-1291200000-1ad496c04b7824f22178	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 20V, Negative-QTOF	splash10-0a71-3891100000-fe7d62597af27d5cf8fc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide 40V, Negative-QTOF	splash10-0a4r-9770000000-721369c3eb669c6fb19e	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124202069

PDB ID

Not Available

ChEBI ID

88687

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',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (HMDB0059974)

MOL for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D MOL for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D SDF for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D-SDF for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

PDB for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D PDB for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

SMILES for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

INCHI for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

Structure for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

3D Structure for HMDB0059974 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra