Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2013-04-09 21:17:08 UTC

Update Date

2021-09-14 15:41:38 UTC

HMDB ID

HMDB0059973

Secondary Accession Numbers

HMDB59973

Metabolite Identification

Common Name

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

Description

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

Structure

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

  Mrv1652304062013112D          

 28 29  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441   -2.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8586   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730   -2.2232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5730   -3.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8586   -3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1441   -3.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2875   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -3.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586   -4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -3.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020   -2.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -0.9857    0.0000 O   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  1  0  0  0
 19 23  1  6  0  0  0
 20 24  1  1  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
  5 28  1  0  0  0  0
 16 14  1  1  0  0  0
M  END

HMDB0059973
     RDKit          3D
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.6500    0.0614   -1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.4696   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.8630    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.6557   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -0.7875   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.4845    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -0.9941   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -0.5674   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -1.4563    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -1.0569    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309   -1.9587    1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902    0.2517    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    1.1400    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    2.4743   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887    0.7295   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    0.5567    0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    0.2040    0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6906   -0.6842    0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.0764    0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5182   -2.1885    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -2.6616    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -2.7184    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993    0.1334    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0515   -0.2072   -0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    1.1230   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8573    2.2136   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.5043   -0.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1146    2.5041   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.1735    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    1.9226    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    1.3041   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    1.0292    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -1.1837   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -1.1265    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -2.0709   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -0.3792   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -2.4853    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674   -2.9154    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712    0.5473    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3439    2.7640    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    1.4425   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -0.1383   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -1.4078   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -3.7110    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    0.6088    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670    0.6278   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.5269   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.5450   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    1.7465    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.1376    0.0198 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  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  8  1  0
 27 17  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  6
 19 43  1  6
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

  Mrv1652304062013112D          

 28 29  0  0  0  0            999 V2000
   -0.0884   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6261   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1441   -2.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8586   -1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5730   -2.2232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5730   -3.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8586   -3.4608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1441   -3.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2875   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -3.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586   -4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -3.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020   -2.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2875   -0.9857    0.0000 O   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  1  0  0  0
 19 23  1  6  0  0  0
 20 24  1  1  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
  5 28  1  0  0  0  0
 16 14  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0059973

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O11/c18-8(3-7-4-9(19)6-10(20)5-7)1-2-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-20,22-24H,1-3H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1

> <INCHI_KEY>
COBSRKLPDWFDCG-AHLSELSJSA-N

> <FORMULA>
C17H22O11

> <MOLECULAR_WEIGHT>
402.35

> <EXACT_MASS>
402.116211546

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.57229409944743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.996942625333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.30475233028436

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1922072072782965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7551359387988885

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
89.09849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059973
     RDKit          3D
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.6500    0.0614   -1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.4696   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.8630    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.6557   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -0.7875   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.4845    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -0.9941   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -0.5674   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -1.4563    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -1.0569    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309   -1.9587    1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902    0.2517    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    1.1400    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    2.4743   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887    0.7295   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    0.5567    0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    0.2040    0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6906   -0.6842    0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.0764    0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5182   -2.1885    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -2.6616    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -2.7184    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993    0.1334    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0515   -0.2072   -0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    1.1230   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8573    2.2136   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.5043   -0.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1146    2.5041   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.1735    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    1.9226    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    1.3041   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    1.0292    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -1.1837   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -1.1265    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -2.0709   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -0.3792   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -2.4853    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674   -2.9154    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712    0.5473    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3439    2.7640    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    1.4425   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -0.1383   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -1.4078   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -3.7110    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    0.6088    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670    0.6278   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.5269   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.5450   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    1.7465    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.1376    0.0198 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  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  8  1  0
 27 17  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  6
 19 43  1  6
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      -0.165  -1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.499  -2.145   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.499  -3.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.165  -4.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.169  -3.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.169  -2.145   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.165   0.165   0.000  0.00  0.00           O+0
HETATM    8  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     -11.469  -4.150   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.803  -3.380   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.136  -4.150   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.136  -5.690   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.803  -6.460   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.469  -5.690   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.470  -3.380   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -15.470  -6.460   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -12.803  -8.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.135  -6.460   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -16.804  -4.150   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -15.470  -1.840   0.000  0.00  0.00           O+0
HETATM   28  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   28                                                  
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   16                                                       
CONECT   15   13                                                            
CONECT   16   21   17   14                                                  
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    5                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0059973
HETATM    1  O1  UNL     1       0.650   0.061  -1.237  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.554   0.470  -0.066  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.655   0.863   0.656  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.882   0.656  -0.173  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.053  -0.788  -0.516  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.161  -1.485   0.697  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.335  -0.994  -1.328  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.531  -0.567  -0.579  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.221  -1.456   0.219  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.333  -1.057   0.917  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.031  -1.959   1.723  1.00  0.00           O  
HETATM   12  C9  UNL     1      -6.790   0.252   0.839  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.092   1.140   0.036  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.516   2.474  -0.074  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.989   0.729  -0.652  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.767   0.557   0.636  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.001   0.204   0.044  1.00  0.00           C  
HETATM   18  O6  UNL     1       3.691  -0.684   0.836  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.879  -1.076   0.247  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.518  -2.189   0.954  1.00  0.00           C  
HETATM   21  O7  UNL     1       6.603  -2.662   0.545  1.00  0.00           O  
HETATM   22  O8  UNL     1       4.929  -2.718   2.072  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.799   0.133   0.135  1.00  0.00           C  
HETATM   24  O9  UNL     1       7.051  -0.207  -0.331  1.00  0.00           O  
HETATM   25  C16 UNL     1       5.085   1.123  -0.789  1.00  0.00           C  
HETATM   26  O10 UNL     1       5.857   2.214  -1.104  1.00  0.00           O  
HETATM   27  C17 UNL     1       3.803   1.504  -0.044  1.00  0.00           C  
HETATM   28  O11 UNL     1       3.115   2.504  -0.688  1.00  0.00           O  
HETATM   29  H1  UNL     1      -0.759   0.174   1.544  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.593   1.923   1.035  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.841   1.304  -1.097  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.765   1.029   0.397  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.218  -1.184  -1.081  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.954  -1.127   1.181  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.372  -2.071  -1.589  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.248  -0.379  -2.257  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.901  -2.485   0.308  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.767  -2.915   1.832  1.00  0.00           H  
HETATM   39  H11 UNL     1      -7.671   0.547   1.399  1.00  0.00           H  
HETATM   40  H12 UNL     1      -7.344   2.764   0.449  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.452   1.442  -1.279  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.870  -0.138  -1.009  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.657  -1.408  -0.800  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.020  -3.711   2.339  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.823   0.609   1.136  1.00  0.00           H  
HETATM   46  H18 UNL     1       7.567   0.628  -0.426  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.762   0.527  -1.681  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.564   2.545  -2.012  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.124   1.746   0.987  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.785   3.138   0.020  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    7   33
CONECT    6   34
CONECT    7    8   35   36
CONECT    8    9    9   15
CONECT    9   10   37
CONECT   10   11   12   12
CONECT   11   38
CONECT   12   13   39
CONECT   13   14   15   15
CONECT   14   40
CONECT   15   41
CONECT   16   17
CONECT   17   18   27   42
CONECT   18   19
CONECT   19   20   23   43
CONECT   20   21   21   22
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
END

HMDB0059973
     RDKit          3D
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide
 50 51  0  0  0  0  0  0  0  0999 V2000
    0.6500    0.0614   -1.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    0.4696   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.8630    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816    0.6557   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530   -0.7875   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.4845    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348   -0.9941   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -0.5674   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215   -1.4563    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333   -1.0569    0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0309   -1.9587    1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902    0.2517    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    1.1400    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5161    2.4743   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887    0.7295   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    0.5567    0.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0007    0.2040    0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6906   -0.6842    0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.0764    0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5182   -2.1885    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6034   -2.6616    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -2.7184    2.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993    0.1334    0.1348 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0515   -0.2072   -0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    1.1230   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8573    2.2136   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    1.5043   -0.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1146    2.5041   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.1735    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    1.9226    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    1.3041   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651    1.0292    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -1.1837   -1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -1.1265    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3724   -2.0709   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -0.3792   -2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9005   -2.4853    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674   -2.9154    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712    0.5473    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3439    2.7640    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521    1.4425   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -0.1383   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -1.4078   -0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204   -3.7110    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    0.6088    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670    0.6278   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.5269   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.5450   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    1.7465    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.1376    0.0198 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  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 15  8  1  0
 27 17  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  6
 19 43  1  6
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valerate-O-glucuronide	Generator
(2S,3S,4S,5R,6S)-6-{[5-(3,5-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₇H₂₂O₁₁

Average Molecular Weight

402.35

Monoisotopic Molecular Weight

402.116211546

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H22O11/c18-8(3-7-4-9(19)6-10(20)5-7)1-2-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h4-6,8,12-15,17-20,22-24H,1-3H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1

InChI Key

COBSRKLPDWFDCG-AHLSELSJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	6.04 g/L	ALOGPS
logP	-0.49	ALOGPS
logP	-1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.1 m³·mol⁻¹	ChemAxon
Polarizability	38.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.844	31661259
DarkChem	[M-H]-	189.404	31661259
DeepCCS	[M+H]+	183.83	30932474
DeepCCS	[M-H]-	181.464	30932474
DeepCCS	[M-2H]-	214.704	30932474
DeepCCS	[M+Na]+	189.743	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	188.2	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	189.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide	OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=CC(O)=C1	5137.2	Standard polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide	OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=CC(O)=C1	3293.9	Standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide	OC(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)CC1=CC(O)=CC(O)=C1	3706.2	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-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC1=CC(O)=CC(O)=C1	3423.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@H]1O	3433.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)O[C@H](C(=O)O)[C@H]1O	3426.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3435.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3409.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3389.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3339.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@@H]1O[Si](C)(C)C	3398.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3333.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3375.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3331.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3368.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3316.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #16	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1	3346.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)CC1=CC(O)=CC(O)=C1	3381.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)CC1=CC(O)=CC(O)=C1	3373.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3371.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C)=C1	3347.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3393.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3345.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C)[C@H]1O	3405.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3403.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3279.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3299.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3317.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3305.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3401.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3369.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C)=C1	3316.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3313.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3320.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	3384.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3366.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3311.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3305.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #21	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1	3306.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3287.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #23	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3305.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3289.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3305.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3316.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3329.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)CC1=CC(O)=CC(O)=C1	3356.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3366.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C)=C1	3321.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3350.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)=C1	3304.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3285.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3307.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3303.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3288.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3295.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3290.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3309.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3319.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3288.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3375.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #19	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C)=C1	3306.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3266.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #20	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3318.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3315.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3294.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #23	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3304.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3297.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3303.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3263.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3274.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3309.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3339.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3306.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)CC1=CC(O)=CC(O)=C1	3346.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)=C1	3297.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3290.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #10	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3309.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #11	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3302.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3322.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3302.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3314.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #15	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3324.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3307.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3287.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3296.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3262.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3287.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3259.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3311.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=C1	3310.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,5TMS,isomer #9	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3304.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3292.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3305.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3284.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C)=C2)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3296.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #5	C[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3323.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,6TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3318.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)CC1=CC(O)=CC(O)=C1	3675.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@H]1O	3677.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)O[C@H](C(=O)O)[C@H]1O	3669.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	3670.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3701.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1	3611.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3798.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@@H]1O[Si](C)(C)C(C)(C)C	3801.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	3752.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3802.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3768.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3825.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3782.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3786.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)CC1=CC(O)=CC(O)=C1	3793.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC1=CC(O)=CC(O)=C1	3781.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	3797.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)=C1	3754.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3839.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	3774.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3813.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3807.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3940.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	3942.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3984.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3961.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3980.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3939.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3998.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	3932.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3933.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	3925.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3932.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3935.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	3923.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3995.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3938.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3994.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3951.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3996.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3910.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3942.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)CC1=CC(O)=CC(O)=C1	3918.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	3927.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)=C1	3945.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	3918.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)O[Si](C)(C)C(C)(C)C)=C1	3930.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4183.8	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	4091.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4173.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	4085.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4180.0	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4172.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4183.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4129.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4099.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4114.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=CC(O[Si](C)(C)C(C)(C)C)=C1	4152.5	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4097.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4160.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4103.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4100.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4153.6	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4177.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(O)CC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4177.9	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4094.7	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4111.3	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4042.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4088.4	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC(=O)CCC(CC2=CC(O)=CC(O)=C2)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4045.1	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)CC1=CC(O)=CC(O)=C1	4059.2	Semi standard non polar	33892256
4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC(CCC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)O[Si](C)(C)C(C)(C)C)=C1	4088.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-05br-9723000000-5d6ac6679b4a97c59555	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-05di-8232219000-9b19e239e235f462c865	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide 10V, Positive-QTOF	splash10-0a70-0495100000-b59f63012b1e7c4e25e6	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-glucuronide 20V, Positive-QTOF	splash10-0a6r-2961000000-520983c99507afe3be38	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-glucuronide 40V, Positive-QTOF	splash10-05fr-8940000000-f0f18bbec4f2c7bafe98	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-glucuronide 10V, Negative-QTOF	splash10-0a4i-0392200000-946695701749134dd5bf	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-glucuronide 20V, Negative-QTOF	splash10-056r-3982000000-6831a8e9e8f50770d30c	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-glucuronide 40V, Negative-QTOF	splash10-0a6u-9840000000-0434790464aad65e1bb6	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

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

Associated OMIM IDs

125853 (Diabetes mellitus type 2)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124202070

PDB ID

Not Available

ChEBI ID

88688

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-glucuronide (HMDB0059973)

MOL for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D MOL for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D SDF for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D-SDF for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

PDB for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D PDB for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

SMILES for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

INCHI for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

Structure for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

3D Structure for HMDB0059973 (4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra