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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (18) Show 18 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:57:36 UTC

HMDB ID

HMDB0000496

Secondary Accession Numbers

HMDB00496

Metabolite Identification

Common Name

3-Methoxy-4-hydroxyphenylglycol glucuronide

Description

3-Methoxy-4-hydroxyphenylglycol glucuronide, also known as MHPG glucuronide, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 3-Methoxy-4-hydroxyphenylglycol 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

3-Methoxy-4-hydroxyphenylglycol glucuronide.mol
  Mrv0541 02231218332D          

 25 26  0  0  0  0            999 V2000
    1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  2 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 22  1  0  0  0  0
  1 14  1  0  0  0  0
M  END

HMDB0000496
     RDKit          3D
3-Methoxy-4-hydroxyphenylglycol glucuronide
 45 46  0  0  0  0  0  0  0  0999 V2000
    1.2752   -1.9060    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.1300    0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -0.3896    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -0.4207    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    0.2751   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    0.2258   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -1.1177   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.9621    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    2.3066    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.0500   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.1005   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.3785   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    0.4850   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -0.0194   -0.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3262   -0.7578   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.0200   -1.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3495   -1.3700   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   -1.3962   -3.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -1.6688   -2.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    0.0416   -0.4981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6565   -0.4298   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.5751    0.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3435    1.5336    1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.1349    0.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6051    1.7701    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.5981    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -1.2979    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -2.5990    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.0260    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    0.5759   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -1.5976   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    0.5261    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    0.8940    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.6136   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    1.6355   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.7160   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.6917    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -1.9361   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -2.4890   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.8865   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574    0.0459   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -0.2482    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    2.2562    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    1.8388   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    1.2822    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  3  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  1
 16 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
 22 42  1  1
 23 43  1  0
 24 44  1  6
 25 45  1  0
M  END

3-Methoxy-4-hydroxyphenylglycol glucuronide.mol
  Mrv0541 02231218332D          

 25 26  0  0  0  0            999 V2000
    1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  2 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 17 22  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000496

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
VMWCOZPKGQMCRO-UICVJNQZSA-N

> <FORMULA>
C15H20O10

> <MOLECULAR_WEIGHT>
360.3133

> <EXACT_MASS>
360.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.70378292727518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-1.8334690359999997

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.199191349120207

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.108450983240137

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9807276285551705

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
79.29229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mhpg glucuronide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000496
     RDKit          3D
3-Methoxy-4-hydroxyphenylglycol glucuronide
 45 46  0  0  0  0  0  0  0  0999 V2000
    1.2752   -1.9060    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.1300    0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -0.3896    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -0.4207    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    0.2751   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    0.2258   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -1.1177   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.9621    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    2.3066    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.0500   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.1005   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.3785   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    0.4850   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -0.0194   -0.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3262   -0.7578   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.0200   -1.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3495   -1.3700   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   -1.3962   -3.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -1.6688   -2.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    0.0416   -0.4981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6565   -0.4298   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.5751    0.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3435    1.5336    1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.1349    0.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6051    1.7701    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.5981    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -1.2979    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -2.5990    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.0260    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    0.5759   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -1.5976   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    0.5261    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    0.8940    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.6136   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    1.6355   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.7160   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.6917    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -1.9361   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -2.4890   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.8865   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574    0.0459   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -0.2482    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    2.2562    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    1.8388   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    1.2822    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  3  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  1
 16 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
 22 42  1  1
 23 43  1  0
 24 44  1  6
 25 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3-Methoxy-4-hydroxyphenylglycol glucuronide.mol   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667  -1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -3.465   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -4.235   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000  -4.235   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -5.775   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -3.465   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -4.235   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -1.925   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -1.155   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -1.155   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -1.925   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   0.385   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   3.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   1.155   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000   0.385   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334   1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   5.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   5.775   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   5.005   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   5.775   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9    2                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   15   19    1                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   21   15                                                       
CONECT   21   20                                                            
CONECT   22   23   25   17                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0000496
HETATM    1  C1  UNL     1       1.275  -1.906   1.996  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.653  -1.130   0.992  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.432  -0.390   0.122  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.821  -0.421   0.248  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.680   0.275  -0.562  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.158   0.226  -0.407  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.558  -1.118  -0.220  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.574   0.962   0.850  1.00  0.00           C  
HETATM    9  O3  UNL     1       5.234   2.307   0.794  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.118   1.050  -1.561  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.765   1.101  -1.710  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.878   0.379  -0.868  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.455   0.485  -1.085  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.596  -0.019  -0.530  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.326  -0.758  -1.421  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.609  -1.020  -1.177  1.00  0.00           C  
HETATM   17  C12 UNL     1      -4.349  -1.370  -2.444  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.784  -1.396  -3.555  1.00  0.00           O  
HETATM   19  O7  UNL     1      -5.708  -1.669  -2.336  1.00  0.00           O  
HETATM   20  C13 UNL     1      -4.421   0.042  -0.498  1.00  0.00           C  
HETATM   21  O8  UNL     1      -5.657  -0.430  -0.100  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.625   0.575   0.670  1.00  0.00           C  
HETATM   23  O9  UNL     1      -4.344   1.534   1.379  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.364   1.135   0.080  1.00  0.00           C  
HETATM   25  O10 UNL     1      -1.605   1.770   1.056  1.00  0.00           O  
HETATM   26  H1  UNL     1       2.042  -2.598   1.539  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.798  -1.298   2.750  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.531  -2.599   2.463  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.241  -1.026   1.027  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.677   0.576  -1.296  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.601  -1.598  -1.081  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.111   0.526   1.750  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.675   0.894   0.954  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.299   2.614  -0.154  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.747   1.636  -2.249  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.335   1.716  -2.502  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.386  -0.692   0.320  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.688  -1.936  -0.542  1.00  0.00           H  
HETATM   39  H14 UNL     1      -6.058  -2.489  -1.883  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.540   0.887  -1.224  1.00  0.00           H  
HETATM   41  H16 UNL     1      -6.357   0.046  -0.593  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.346  -0.248   1.366  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.579   2.256   0.770  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.638   1.839  -0.731  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.766   1.282   1.920  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   29
CONECT    5    6   10   10
CONECT    6    7    8   30
CONECT    7   31
CONECT    8    9   32   33
CONECT    9   34
CONECT   10   11   35
CONECT   11   12   12   36
CONECT   12   13
CONECT   13   14
CONECT   14   15   24   37
CONECT   15   16
CONECT   16   17   20   38
CONECT   17   18   18   19
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   24   42
CONECT   23   43
CONECT   24   25   44
CONECT   25   45
END

HMDB0000496
     RDKit          3D
3-Methoxy-4-hydroxyphenylglycol glucuronide
 45 46  0  0  0  0  0  0  0  0999 V2000
    1.2752   -1.9060    1.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -1.1300    0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -0.3896    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8213   -0.4207    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    0.2751   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    0.2258   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   -1.1177   -0.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.9621    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    2.3066    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.0500   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.1005   -1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780    0.3785   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    0.4850   -1.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964   -0.0194   -0.5301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3262   -0.7578   -1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -1.0200   -1.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3495   -1.3700   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   -1.3962   -3.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7078   -1.6688   -2.3356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    0.0416   -0.4981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6565   -0.4298   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.5751    0.6702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3435    1.5336    1.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.1349    0.0805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6051    1.7701    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -2.5981    1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978   -1.2979    2.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -2.5990    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -1.0260    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    0.5759   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -1.5976   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    0.5261    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6747    0.8940    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.6136   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    1.6355   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.7160   -2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -0.6917    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -1.9361   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -2.4890   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.8865   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574    0.0459   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460   -0.2482    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786    2.2562    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    1.8388   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    1.2822    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12  3  1  0
 24 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 14 37  1  1
 16 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
 22 42  1  1
 23 43  1  0
 24 44  1  6
 25 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
MHPG Glucuronide	HMDB
(2S,3S,4S,5R,6S)-6-[4-(1,2-Dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
3-Methoxy-4-hydroxyphenylglycol glucuronide	MeSH

Chemical Formula

C₁₅H₂₀O₁₀

Average Molecular Weight

360.3133

Monoisotopic Molecular Weight

360.10564686

IUPAC Name

(2S,3S,4S,5R,6S)-6-[4-(1,2-dihydroxyethyl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

mhpg glucuronide

CAS Registry Number

52002-41-2

SMILES

COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO

InChI Identifier

InChI=1S/C15H20O10/c1-23-9-4-6(7(17)5-16)2-3-8(9)24-15-12(20)10(18)11(19)13(25-15)14(21)22/h2-4,7,10-13,15-20H,5H2,1H3,(H,21,22)/t7?,10-,11-,12+,13-,15+/m0/s1

InChI Key

VMWCOZPKGQMCRO-UICVJNQZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monosaccharide
Hydroxy acid
Pyran
Oxane
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Primary alcohol
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0000496)
Urine (HMDB: HMDB0000496)

Organ

Liver (HMDB: HMDB0000496)
Kidney (HMDB: HMDB0000496)

Excreta

Biofluid or Excreta

Urine (PMID: 6403958)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0000496)

Cellular substructure

Cytoplasm (HMDB: HMDB0000496)

Source

Endogenous

Endogenous (HMDB: HMDB0000496)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0000496)

Physical Properties

State

Solid

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	15.6 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.29 m³·mol⁻¹	ChemAxon
Polarizability	33.7 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]+	184.936	31661259
DarkChem	[M-H]-	180.325	31661259
AllCCS	[M+H]+	182.83	32859911
AllCCS	[M-H]-	178.952	32859911
DeepCCS	[M+H]+	179.316	30932474
DeepCCS	[M-H]-	176.92	30932474
DeepCCS	[M-2H]-	209.929	30932474
DeepCCS	[M+Na]+	185.229	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	180.0	32859911
AllCCS	[M+NH4]+	185.4	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	179.0	32859911
AllCCS	[M+Na-2H]-	179.0	32859911
AllCCS	[M+HCOO]-	179.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methoxy-4-hydroxyphenylglycol glucuronide	COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO	3942.1	Standard polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide	COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO	3133.3	Standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide	COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)CO	3109.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #1	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2961.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #2	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2962.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #3	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2960.7	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #4	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2956.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #5	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2954.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TMS,isomer #6	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2967.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #1	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2899.5	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #10	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2898.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #11	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2916.5	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #12	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2919.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #13	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2883.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #14	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2902.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #15	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	2905.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #2	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2912.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #3	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2923.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #4	COC1=CC(C(O)CO)=CC=C1O[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	2925.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #5	COC1=CC(C(O)CO)=CC=C1O[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	2931.5	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #6	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2907.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #7	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2917.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #8	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2911.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TMS,isomer #9	COC1=CC(C(O)CO)=CC=C1O[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	2928.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2839.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #10	COC1=CC(C(O)CO)=CC=C1O[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	2864.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #11	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2832.5	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #12	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2842.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #13	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[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	2851.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #14	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2840.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #15	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[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	2851.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #16	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2865.5	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #17	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2834.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #18	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2844.7	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #19	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2843.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #2	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2847.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #20	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2780.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #3	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[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	2853.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #4	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[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	2871.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #5	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2848.5	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #6	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[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	2849.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #7	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[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	2868.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #8	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2874.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TMS,isomer #9	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2902.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2793.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #10	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)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	2901.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #11	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2804.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #12	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[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	2804.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #13	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2823.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #14	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2829.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #15	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2794.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #2	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[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	2812.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #3	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[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	2832.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #4	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2838.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #5	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2869.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #6	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[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	2848.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #7	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2843.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #8	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2873.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TMS,isomer #9	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[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	2850.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2835.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #2	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2866.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #3	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[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	2828.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #4	COC1=CC(C(CO)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)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	2866.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #5	COC1=CC(C(O)CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)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	2873.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,5TMS,isomer #6	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2828.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,6TMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)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	2890.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #1	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3209.7	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #2	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3220.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #3	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3224.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #4	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3230.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #5	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3210.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,1TBDMS,isomer #6	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3210.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #1	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3404.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #10	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3406.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #11	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3414.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #12	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3428.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #13	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3399.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #14	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3414.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #15	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3374.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #2	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3410.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #3	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3423.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #4	COC1=CC(C(O)CO)=CC=C1O[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	3393.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #5	COC1=CC(C(O)CO)=CC=C1O[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	3398.7	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #6	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3424.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #7	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3423.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #8	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3421.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,2TBDMS,isomer #9	COC1=CC(C(O)CO)=CC=C1O[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	3395.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3557.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #10	COC1=CC(C(O)CO)=CC=C1O[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	3550.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #11	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3563.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #12	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3589.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #13	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[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	3563.7	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #14	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3596.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #15	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[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	3561.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #16	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)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	3565.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #17	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3562.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #18	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3592.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #19	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3598.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #2	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3589.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #20	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3556.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #3	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[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	3568.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #4	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[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	3580.5	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #5	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3599.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #6	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[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	3559.2	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #7	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[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	3581.7	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #8	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)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	3570.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,3TBDMS,isomer #9	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)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	3604.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #1	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3725.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #10	COC1=CC(C(O)CO)=CC=C1O[C@@H]1O[C@H](C(=O)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[Si](C)(C)C(C)(C)C	3741.9	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #11	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3719.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #12	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[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	3698.1	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #13	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)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	3710.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #14	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)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	3714.0	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #15	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3727.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #2	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[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	3702.7	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #3	COC1=CC(C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[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	3720.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #4	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)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	3713.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #5	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)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	3749.8	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #6	COC1=CC(C(CO)O[Si](C)(C)C(C)(C)C)=CC=C1O[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	3713.3	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #7	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)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	3718.4	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #8	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](C(=O)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	3756.6	Semi standard non polar	33892256
3-Methoxy-4-hydroxyphenylglycol glucuronide,4TBDMS,isomer #9	COC1=CC(C(O)CO[Si](C)(C)C(C)(C)C)=CC=C1O[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	3711.1	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 - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8369000000-38eb7f3b8b8b7ce0d6bd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (4 TMS) - 70eV, Positive	splash10-001i-3542059000-16032c3306e5a21d1276	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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 - 3-Methoxy-4-hydroxyphenylglycol glucuronide 10V, Positive-QTOF	splash10-029l-0906000000-102c4a0b9fc260913ad7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 20V, Positive-QTOF	splash10-014r-0900000000-a7cfde852530158d455d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 40V, Positive-QTOF	splash10-014i-0900000000-083c4bc276665344a107	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 10V, Negative-QTOF	splash10-0api-2719000000-32a87140eafd1662087f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 20V, Negative-QTOF	splash10-00lr-1932000000-2529a0237453fcab4ad3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 40V, Negative-QTOF	splash10-00si-3900000000-41be27fec598029b3071	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 10V, Positive-QTOF	splash10-01r6-0119000000-60214286695be3f3ad88	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 20V, Positive-QTOF	splash10-002u-0897000000-109fcc6cbfc759658854	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 40V, Positive-QTOF	splash10-06ui-1910000000-eb01d47af98ed0c0d02f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 10V, Negative-QTOF	splash10-0a4l-0329000000-37c52c5bd5d6e2478aaf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 20V, Negative-QTOF	splash10-05o3-8964000000-9d425a0111b1d08db440	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methoxy-4-hydroxyphenylglycol glucuronide 40V, Negative-QTOF	splash10-06ec-5931000000-e4092ec4cc92113f792f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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 and Quantified	0.18 +/- 0.022 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	6403958	details
Urine	Detected and Quantified	0.15 +/- 0.015 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	6403958	details
Urine	Detected and Quantified	0.081+/- 0.012 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	3122251	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

FDB022075

KNApSAcK ID

Not Available

Chemspider ID

17215958

KEGG Compound ID

C03033

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

1593

PubChem Compound

22833525

PDB ID

Not Available

ChEBI ID

89405

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

Shimizu H, LaBrosse EH: Metabolism of catecholamines--identification and quantification of 3-methoxy-4-hydroxyphenylglycol glucuronide in human urine. Biochem Pharmacol. 1969 Jul;18(7):1643-54. [PubMed:5806107 ]
Muller HU, Riemann D, Berger M, Muller WE: The influence of total sleep deprivation on urinary excretion of catecholamine metabolites in major depression. Acta Psychiatr Scand. 1993 Jul;88(1):16-20. [PubMed:8396844 ]
Peyrin L, Pequignot JM, Lacour JR, Fourcade J: Relationships between catecholamine or 3-methoxy 4-hydroxy phenylglycol changes and the mental performance under submaximal exercise in man. Psychopharmacology (Berl). 1987;93(2):188-92. [PubMed:3122251 ]
Buchanan DN, Fucek FR, Domino EF: Analysis of urinary 4-hydroxy-3-methoxyphenylethylene glycol as vanillyl alcohol by high-performance liquid chromatography with amperometric detection. J Chromatogr. 1979 Mar 1;162(3):394-400. [PubMed:528605 ]

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B28

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme has glucuronidating capacity with steroid substrates such as 5-beta-androstane 3-alpha,17-beta-diol, estradiol, ADT, eugenol and bile acids. Only isoform 1 seems to be active.
Gene Name:: UGT2B28
Uniprot ID:: Q9BY64
Molecular weight:: 38742.9

Enzyme Details

2. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

3. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

4. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

5. UDP-glucuronosyltransferase 2B15

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme displays activity toward several classes of xenobiotic substrates, including simple phenolic compounds, 7-hydroxylated coumarins, flavonoids, anthraquinones, and certain drugs and their hydroxylated metabolites. It also catalyzes the glucuronidation of endogenous estrogens and androgens.
Gene Name:: UGT2B15
Uniprot ID:: P54855
Molecular weight:: 61035.815

Enzyme Details

6. UDP-glucuronosyltransferase 2A1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDP-glucuronosyltransferases catalyze phase II biotransformation reactions in which lipophilic substrates are conjugated with glucuronic acid to increase water solubility and enhance excretion. They are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Active on odorants and seems to be involved in olfaction; it could help clear lipophilic odorant molecules from the sensory epithelium.
Gene Name:: UGT2A1
Uniprot ID:: Q9Y4X1
Molecular weight:: 60771.605

Enzyme Details

7. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

8. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

9. UDP-glucuronosyltransferase 1-3

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds.
Gene Name:: UGT1A3
Uniprot ID:: P35503
Molecular weight:: 60337.835

Enzyme Details

10. UDP-glucuronosyltransferase 2B17

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. The major substrates of this isozyme are eugenol > 4-methylumbelliferone > dihydrotestosterone (DHT) > androstane-3-alpha,17-beta-diol (3-alpha-diol) > testosterone > androsterone (ADT).
Gene Name:: UGT2B17
Uniprot ID:: O75795
Molecular weight:: 61094.915

Only showing the first 10 proteins. There are 18 proteins in total.

Show all enzymes and transporters

Showing metabocard for 3-Methoxy-4-hydroxyphenylglycol glucuronide (HMDB0000496)

MOL for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

3D MOL for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

3D SDF for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

3D-SDF for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

PDB for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

3D PDB for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

SMILES for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

INCHI for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

Structure for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

3D Structure for HMDB0000496 (3-Methoxy-4-hydroxyphenylglycol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes