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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 03:41:42 UTC

Update Date

2022-03-07 02:57:11 UTC

HMDB ID

HMDB0041769

Secondary Accession Numbers

HMDB41769

Metabolite Identification

Common Name

Quercetin 3'-O-glucuronide

Description

Quercetin 3'-O-glucuronide belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Based on a literature review very few articles have been published on Quercetin 3'-O-glucuronide.

Structure

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


  Mrv1652309151721122D          

 34 37  0  0  1  0            999 V2000
    6.0602   -0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    0.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -0.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -1.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -1.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7747   -1.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4892   -0.7151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0602   -1.5401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7747   -0.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3457   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8 24  1  0  0  0  0
  8 29  1  0  0  0  0
  9 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

HMDB0041769
     RDKit          3D
Quercetin 3'-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.9018    1.7067   -1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.9634   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    1.3187   -2.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -0.3099   -0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7179   -1.0001   -0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.7749    0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3980    0.5482    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.0482    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.3263    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.9111   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.1888   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.8852   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.3834   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    1.1428   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.5872   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838    1.3487   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261   -0.7828   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -1.5461   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -2.9398   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -0.9892   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -1.7935   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -3.0390   -0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -1.1742   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.9960   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.3050   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    3.0437    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.4325    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    3.2239    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -1.2311    1.7264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8326   -2.3890    2.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -1.2951    1.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4992   -1.2886    2.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -0.0533    0.8665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7215    0.0134    0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    2.0183   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966   -0.9536   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -1.4355    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.7379   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    2.2253   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    2.3395   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   -1.2628   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317   -3.3716   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -2.9862   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.8032   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.1204    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    2.8178    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -0.4125    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -2.3733    3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517   -2.1917    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -1.6793    3.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    0.8347    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0647    0.4706    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 10 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  4  1  0
 27  8  1  0
 23 11  2  0
 20 13  1  0
  3 35  1  0
  4 36  1  6
  6 37  1  6
  9 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  1
 30 48  1  0
 31 49  1  6
 32 50  1  0
 33 51  1  1
 34 52  1  0
M  END


  Mrv1652309151721122D          

 34 37  0  0  1  0            999 V2000
    6.0602   -0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    0.5224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -1.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037   -0.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -1.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    2.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -1.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7747   -1.9527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4892   -0.7151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0602   -1.5401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7747   -0.3026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3457   -1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502   -0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7502    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8 24  1  0  0  0  0
  8 29  1  0  0  0  0
  9 22  1  0  0  0  0
 10 27  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041769

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1

> <INCHI_KEY>
LBJLXDMWOKJIPQ-JENRNSKYSA-N

> <FORMULA>
C21H18O13

> <MOLECULAR_WEIGHT>
478.3598

> <EXACT_MASS>
478.074740662

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.01044855585284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.20850590866666624

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.381265427455614

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9417101101561176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986699709746

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
108.87399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041769
     RDKit          3D
Quercetin 3'-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.9018    1.7067   -1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.9634   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    1.3187   -2.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -0.3099   -0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7179   -1.0001   -0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.7749    0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3980    0.5482    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.0482    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.3263    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.9111   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.1888   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.8852   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.3834   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    1.1428   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.5872   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838    1.3487   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261   -0.7828   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -1.5461   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -2.9398   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -0.9892   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -1.7935   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -3.0390   -0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -1.1742   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.9960   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.3050   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    3.0437    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.4325    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    3.2239    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -1.2311    1.7264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8326   -2.3890    2.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -1.2951    1.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4992   -1.2886    2.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -0.0533    0.8665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7215    0.0134    0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    2.0183   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966   -0.9536   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -1.4355    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.7379   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    2.2253   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    2.3395   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   -1.2628   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317   -3.3716   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -2.9862   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.8032   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.1204    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    2.8178    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -0.4125    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -2.3733    3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517   -2.1917    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -1.6793    3.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    0.8347    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0647    0.4706    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 10 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  4  1  0
 27  8  1  0
 23 11  2  0
 20 13  1  0
  3 35  1  0
  4 36  1  6
  6 37  1  6
  9 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  1
 30 48  1  0
 31 49  1  6
 32 50  1  0
 33 51  1  1
 34 52  1  0
M  END

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
HETATM    1  O   UNK     0      11.312  -1.335   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      12.646   0.975   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.314  -3.645   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.646  -5.185   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.314  -0.565   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.979  -5.185   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.645  -2.875   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.977   1.745   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      12.646   4.055   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.645  -1.335   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.977  -2.875   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.285  -2.928   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.541   1.782   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.980  -2.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.646  -3.645   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.980  -1.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.312  -2.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.646  -0.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.979  -3.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.312   1.745   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.979   0.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.312   3.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.645   1.745   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.311   0.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.979   4.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.645   3.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.311  -0.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.644  -0.565   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.644   0.975   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.978  -1.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.267  -1.388   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.267   1.799   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.872   1.007   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.872  -0.597   0.000  0.00  0.00           C+0
CONECT    1   17   18                                                       
CONECT    2   18   20                                                       
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   19                                                            
CONECT    7   19                                                            
CONECT    8   24   29                                                       
CONECT    9   22                                                            
CONECT   10   27                                                            
CONECT   11   30                                                            
CONECT   12   31                                                            
CONECT   13   33                                                            
CONECT   14    3   15   16                                                  
CONECT   15    4   14   17                                                  
CONECT   16    5   14   18                                                  
CONECT   17    1   15   19                                                  
CONECT   18    1    2   16                                                  
CONECT   19    6    7   17                                                  
CONECT   20    2   21   22                                                  
CONECT   21   20   23                                                       
CONECT   22    9   20   25                                                  
CONECT   23   21   24   26                                                  
CONECT   24    8   23   27                                                  
CONECT   25   22   26                                                       
CONECT   26   23   25                                                       
CONECT   27   10   24   30                                                  
CONECT   28   29   30   31                                                  
CONECT   29    8   28   32                                                  
CONECT   30   11   27   28                                                  
CONECT   31   12   28   34                                                  
CONECT   32   29   33                                                       
CONECT   33   13   32   34                                                  
CONECT   34   31   33                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0041769
HETATM    1  O1  UNL     1      -5.902   1.707  -1.326  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.889   0.963  -1.320  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.764   1.319  -2.021  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.891  -0.310  -0.555  1.00  0.00           C  
HETATM    5  O3  UNL     1      -3.718  -1.000  -0.650  1.00  0.00           O  
HETATM    6  C3  UNL     1      -2.834  -0.775   0.397  1.00  0.00           C  
HETATM    7  O4  UNL     1      -2.398   0.548   0.427  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.148   1.048   0.261  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.008   0.326   0.018  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.231   0.911  -0.137  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.467   0.189  -0.393  1.00  0.00           C  
HETATM   12  O5  UNL     1       3.596   0.885  -0.524  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.761   0.383  -0.752  1.00  0.00           C  
HETATM   14  C9  UNL     1       5.904   1.143  -0.880  1.00  0.00           C  
HETATM   15  C10 UNL     1       7.137   0.587  -1.123  1.00  0.00           C  
HETATM   16  O6  UNL     1       8.284   1.349  -1.252  1.00  0.00           O  
HETATM   17  C11 UNL     1       7.226  -0.783  -1.242  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.092  -1.546  -1.115  1.00  0.00           C  
HETATM   19  O7  UNL     1       6.150  -2.940  -1.231  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.843  -0.989  -0.870  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.751  -1.793  -0.753  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.780  -3.039  -0.853  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.504  -1.174  -0.503  1.00  0.00           C  
HETATM   24  O9  UNL     1       1.397  -1.996  -0.385  1.00  0.00           O  
HETATM   25  C16 UNL     1       1.317   2.305  -0.045  1.00  0.00           C  
HETATM   26  C17 UNL     1       0.199   3.044   0.193  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.012   2.433   0.344  1.00  0.00           C  
HETATM   28  O10 UNL     1      -2.126   3.224   0.586  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.404  -1.231   1.726  1.00  0.00           C  
HETATM   30  O11 UNL     1      -2.833  -2.389   2.194  1.00  0.00           O  
HETATM   31  C20 UNL     1      -4.920  -1.295   1.664  1.00  0.00           C  
HETATM   32  O12 UNL     1      -5.499  -1.289   2.908  1.00  0.00           O  
HETATM   33  C21 UNL     1      -5.337  -0.053   0.866  1.00  0.00           C  
HETATM   34  O13 UNL     1      -6.721   0.013   0.937  1.00  0.00           O  
HETATM   35  H1  UNL     1      -3.809   2.018  -2.761  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.697  -0.954  -1.016  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.969  -1.436   0.207  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.136  -0.738  -0.039  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.846   2.225  -0.788  1.00  0.00           H  
HETATM   40  H6  UNL     1       8.323   2.339  -1.183  1.00  0.00           H  
HETATM   41  H7  UNL     1       8.164  -1.263  -1.431  1.00  0.00           H  
HETATM   42  H8  UNL     1       7.032  -3.372  -1.407  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.481  -2.986  -0.474  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.289   2.803  -0.165  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.329   4.120   0.254  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.036   2.818   0.703  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.165  -0.413   2.463  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.900  -2.373   3.192  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.252  -2.192   1.086  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.845  -1.679   3.556  1.00  0.00           H  
HETATM   51  H17 UNL     1      -4.841   0.835   1.284  1.00  0.00           H  
HETATM   52  H18 UNL     1      -7.065   0.471   1.722  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   35
CONECT    4    5   33   36
CONECT    5    6
CONECT    6    7   29   37
CONECT    7    8
CONECT    8    9    9   27
CONECT    9   10   38
CONECT   10   11   25   25
CONECT   11   12   23   23
CONECT   12   13
CONECT   13   14   14   20
CONECT   14   15   39
CONECT   15   16   17   17
CONECT   16   40
CONECT   17   18   41
CONECT   18   19   20   20
CONECT   19   42
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   43
CONECT   25   26   44
CONECT   26   27   27   45
CONECT   27   28
CONECT   28   46
CONECT   29   30   31   47
CONECT   30   48
CONECT   31   32   33   49
CONECT   32   50
CONECT   33   34   51
CONECT   34   52
END

HMDB0041769
     RDKit          3D
Quercetin 3'-O-glucuronide
 52 55  0  0  0  0  0  0  0  0999 V2000
   -5.9018    1.7067   -1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.9634   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    1.3187   -2.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -0.3099   -0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7179   -1.0001   -0.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.7749    0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3980    0.5482    0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.0482    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.3263    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.9111   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.1888   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    0.8852   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.3834   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040    1.1428   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370    0.5872   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2838    1.3487   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261   -0.7828   -1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917   -1.5461   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1495   -2.9398   -1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429   -0.9892   -0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -1.7935   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -3.0390   -0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -1.1742   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.9960   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.3050   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    3.0437    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.4325    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    3.2239    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -1.2311    1.7264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8326   -2.3890    2.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9199   -1.2951    1.6636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4992   -1.2886    2.9085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372   -0.0533    0.8665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7215    0.0134    0.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    2.0183   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6966   -0.9536   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -1.4355    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.7379   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455    2.2253   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3233    2.3395   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1642   -1.2628   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317   -3.3716   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813   -2.9862   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.8032   -0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.1204    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    2.8178    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -0.4125    2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -2.3733    3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517   -2.1917    1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -1.6793    3.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    0.8347    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0647    0.4706    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 10 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  4  1  0
 27  8  1  0
 23 11  2  0
 20 13  1  0
  3 35  1  0
  4 36  1  6
  6 37  1  6
  9 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
 29 47  1  1
 30 48  1  0
 31 49  1  6
 32 50  1  0
 33 51  1  1
 34 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetin 3'-glucuronide	HMDB
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₂₁H₁₈O₁₃

Average Molecular Weight

478.3598

Monoisotopic Molecular Weight

478.074740662

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1

InChI Key

LBJLXDMWOKJIPQ-JENRNSKYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-3p-o-glucuronide
3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenol ether
Phenoxy compound
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Pyran
Hydroxy acid
Benzenoid
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041769)
Urine (HMDB: HMDB0041769)

Organ

Liver (HMDB: HMDB0041769)
Kidney (HMDB: HMDB0041769)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 16869998)

Excreta

Biofluid or Excreta

Urine (PMID: 16869998)

Cellular substructure

Extracellular (HMDB: HMDB0041769)
Cytoplasm (HMDB: HMDB0041769)

Source

Endogenous

Endogenous (HMDB: HMDB0041769)

Plant

Plant (HMDB: HMDB0041769)

Exogenous

Food

Food (HMDB: HMDB0041769)
Legumes (HMDB: HMDB0041769)

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0041769)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0041769)

Tea

Tea products (HMDB: HMDB0041769)

Fat and oil

Olive oil (HMDB: HMDB0041769)

Fruit

Fruits (HMDB: HMDB0041769)

Vegetable

Vegetables (HMDB: HMDB0041769)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0041769)

Nut

Nuts (HMDB: HMDB0041769)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0041769)

Not Available

Nutrient (HMDB: HMDB0041769)

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	1.85 g/L	ALOGPS
logP	1.03	ALOGPS
logP	0.21	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	108.87 m³·mol⁻¹	ChemAxon
Polarizability	44.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	208.073	30932474
DeepCCS	[M-H]-	205.757	30932474
DeepCCS	[M-2H]-	238.995	30932474
DeepCCS	[M+Na]+	213.877	30932474
AllCCS	[M+H]+	206.4	32859911
AllCCS	[M+H-H2O]+	204.1	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	203.0	32859911
AllCCS	[M+Na-2H]-	203.5	32859911
AllCCS	[M+HCOO]-	204.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3'-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O	6180.8	Standard polar	33892256
Quercetin 3'-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O	4120.6	Standard non polar	33892256
Quercetin 3'-O-glucuronide	O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O	4450.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3'-O-glucuronide,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)O[C@H](C(=O)O)[C@H]1O	4361.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4377.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4390.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C2C1=O	4308.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C1)O2	4376.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4449.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@H]1O	4373.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4339.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C	4257.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O	4220.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4282.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4271.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@H]1O	4270.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4321.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4277.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4245.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4256.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4286.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4193.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4268.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #20	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C2C1=O	4236.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4241.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #22	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	4218.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4250.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4244.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C1)O2	4250.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4295.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4291.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4269.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C1)O2	4225.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C2C1=O	4204.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4264.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4255.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C	4255.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4293.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C1)O2	4250.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C	4228.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4179.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4185.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4158.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4136.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C1)O2	4151.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	4092.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4163.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4123.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C2C1=O	4154.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4192.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4213.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4222.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4224.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4138.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4129.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4217.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4209.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4208.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4182.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #28	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4163.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C1)O2	4174.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4180.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #30	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	4111.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4176.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #32	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4156.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #33	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O	4175.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4214.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4238.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #36	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4230.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4185.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4163.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4208.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C1)O2	4147.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4224.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4143.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #42	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4161.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4188.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #44	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4142.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4192.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #46	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4218.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4137.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #48	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4113.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #49	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4163.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O	4141.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4143.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #51	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	4124.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #52	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4117.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4183.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4139.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #55	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4169.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #56	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4217.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4218.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4124.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4105.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4195.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4158.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4096.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4085.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4157.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=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	4132.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	4068.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4138.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4062.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4098.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #18	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4103.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4096.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C1)O2	4133.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4091.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #21	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4063.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4092.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #23	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4126.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4160.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #25	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4149.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	4074.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4094.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=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	4136.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4042.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O	4138.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4117.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #31	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	4074.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #32	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4100.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4149.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4123.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #35	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4187.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #36	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4073.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4132.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #38	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4128.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4113.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4201.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4118.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4106.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4107.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #43	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4159.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4177.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #45	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4173.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	4098.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #47	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4123.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=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	4152.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #49	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4082.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4200.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #50	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4141.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #51	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	4091.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #52	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4133.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4163.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #54	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4146.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #55	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4203.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #56	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4104.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #57	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4128.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #58	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4136.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #59	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4107.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4145.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #60	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4129.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #61	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4164.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #62	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4080.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	4109.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #64	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4126.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #65	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4140.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #66	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4104.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #67	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4115.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #68	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4086.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #69	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4081.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4114.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #70	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4126.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4114.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4179.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4110.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[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	4178.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4100.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4068.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #13	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4130.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4048.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4101.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #16	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	4104.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4062.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4108.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4083.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4092.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=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	4062.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #21	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4065.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #22	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4065.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4066.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #24	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4095.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4112.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #26	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4099.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #27	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4058.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O)=C3)OC2=C1	4095.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #29	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4070.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4151.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #30	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4134.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #31	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	4038.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=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	4077.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #33	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4104.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #34	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4048.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #35	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4105.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #36	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4085.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #37	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4091.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4078.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #39	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4117.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4144.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4121.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #41	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4125.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #42	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4104.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C)=C3)OC2=C1	4106.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #44	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4095.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #45	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4154.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #46	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	4079.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=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	4086.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #48	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4124.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #49	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4074.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=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	4122.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #50	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	4130.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #51	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4091.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #52	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4097.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #53	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4118.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #54	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4109.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #55	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4082.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #56	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	4094.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4114.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #7	C[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	4075.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4143.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4123.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)O[C@H](C(=O)O)[C@H]1O	4613.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O	4633.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4652.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C2C1=O	4616.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C1)O2	4617.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4661.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@H]1O	4624.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4662.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C	4708.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O	4680.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4728.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4745.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4718.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4759.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4709.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4699.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4751.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4723.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4712.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3)OC2=C1	4703.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C2C1=O	4677.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4691.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4669.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4720.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4715.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C1)O2	4673.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4764.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4720.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4745.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C1)O2	4656.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C2C1=O	4654.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4708.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4725.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](C(=O)O)O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4702.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4731.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C1)O2	4682.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)O[C@H](C(=O)O)[C@H]1O[Si](C)(C)C(C)(C)C	4820.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4849.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[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]4O)=C3)OC2=C1	4819.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=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	4792.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4793.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[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]3O)=C1)O2	4766.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4726.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4777.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4762.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[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]3O)=C2)OC2=CC(O)=CC(O)=C2C1=O	4729.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4845.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4829.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4833.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4827.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4871.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4786.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4884.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4875.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4838.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=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	4833.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4823.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C1)O2	4782.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4821.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4755.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4803.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4802.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O	4751.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4876.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4847.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4860.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4882.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4834.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4901.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C1)O2	4769.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4872.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	4806.6	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4856.3	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=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	4823.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4833.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4799.1	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4873.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4821.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4791.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O[Si](C)(C)C(C)(C)C)C(=O)C4=C(O)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4801.2	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)OC2=CC(O)=CC(O)=C2C1=O	4734.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4773.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C(O[C@@H]3O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	4744.8	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=C3)OC2=C1	4819.7	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O	4895.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]4O)=C3)OC2=C1	4862.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4814.0	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1O[C@@H](OC2=CC(C3=C(O)C(=O)C4=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C4O3)=CC=C2O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4866.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=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	4836.4	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3)OC2=C1	4862.9	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3)OC2=C1	4753.5	Semi standard non polar	33892256
Quercetin 3'-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4O)=C3)OC2=C1	4845.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-7209300000-01ac94b60f4b3a1440ed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3'-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-0fc0-2013119000-16b9494307f91be7ae67	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3'-O-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3'-O-glucuronide GC-MS (TBDMS_3_44) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3'-O-glucuronide GC-MS ("Quercetin 3'-O-glucuronide,3TBDMS,#44" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Quercetin 3'-O-glucuronide 10V, Negative-QTOF	splash10-0fb9-1204900000-efe8262d35812b71e692	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 20V, Negative-QTOF	splash10-0udi-2339400000-4dc9745f17ce778ba8df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 40V, Negative-QTOF	splash10-0zi0-4924000000-e48bf3c3dbbef1d895a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-ccb1d2612c30e5d3fe93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 20V, Negative-QTOF	splash10-004i-0500900000-b975c8f35cdb7239c299	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 40V, Negative-QTOF	splash10-0udr-1920300000-f9bcff80e77635ed1661	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 10V, Positive-QTOF	splash10-0w29-0026900000-52e611ac723102b02954	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 20V, Positive-QTOF	splash10-0udi-0279200000-94b30980127a28b4af9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 40V, Positive-QTOF	splash10-0kg9-0941000000-ad346e205c3fde0c2f87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 10V, Positive-QTOF	splash10-004i-0000900000-5bca03d6e246fbc6912f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 20V, Positive-QTOF	splash10-004i-0000900000-c2ac40badcd40eabda6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3'-O-glucuronide 40V, Positive-QTOF	splash10-0v00-2910200000-1f88e9abcf0fbeae8ff4	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 819	16869998	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 819	17015248	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 819	15595664	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 819	16869998	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 819	17015248	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 819	15595664	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

FDB029940

KNApSAcK ID

Not Available

Chemspider ID

9830649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11655911

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Quercetin 3'-O-glucuronide (HMDB0041769)

MOL for HMDB0041769 (Quercetin 3'-O-glucuronide)

3D MOL for HMDB0041769 (Quercetin 3'-O-glucuronide)

3D SDF for HMDB0041769 (Quercetin 3'-O-glucuronide)

3D-SDF for HMDB0041769 (Quercetin 3'-O-glucuronide)

PDB for HMDB0041769 (Quercetin 3'-O-glucuronide)

3D PDB for HMDB0041769 (Quercetin 3'-O-glucuronide)

SMILES for HMDB0041769 (Quercetin 3'-O-glucuronide)

INCHI for HMDB0041769 (Quercetin 3'-O-glucuronide)

Structure for HMDB0041769 (Quercetin 3'-O-glucuronide)

3D Structure for HMDB0041769 (Quercetin 3'-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra