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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-08 14:59:55 UTC

Update Date

2021-09-14 15:16:54 UTC

HMDB ID

HMDB0029212

Secondary Accession Numbers

HMDB29212

Metabolite Identification

Common Name

Quercetin 3-O-glucuronide

Description

6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Based on a literature review very few articles have been published on 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

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

Quercetin 3-O-glucuronide
  Mrv1652303102016542D          

 34 37  0  0  0  0            999 V2000
    2.8827   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -0.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -0.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -3.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -5.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -4.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -3.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -4.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -5.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406   -1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 12 10  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  8  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  1 27  1  0  0  0  0
 24 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 15  1  0  0  0  0
M  END

HMDB0254747
     RDKit          3D
Miquelianin
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.6976   -3.8645   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -2.7969   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -2.8994   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.4623   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -1.4643    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -0.1567    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -0.0270    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.6939    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    0.1633    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.2601    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -2.2726    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -3.6046    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -3.9485   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -5.2879   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -2.9365   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -3.2855   -2.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.6378   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    0.9775   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    2.2557    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    3.0370   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    4.3876   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    5.1588   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    4.9926    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    4.2516    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    4.8884    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    2.8952    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    2.0779    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    2.5153    1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    0.6180    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.7542    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -0.2770    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -1.3059    2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -0.8214   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -1.7697    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -2.1596   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -0.8598   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.3220   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.0659    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -4.3939    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -5.5083   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -2.5347   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.8633   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    2.5132   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    6.1495   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    6.0502    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    4.5480    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.8657    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.8536   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    0.3387    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -1.1762    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -0.0353   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -2.6324    0.4145 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  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
 17 10  1  0
 26 19  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  1  0
M  END

Quercetin 3-O-glucuronide
  Mrv1652303102016542D          

 34 37  0  0  0  0            999 V2000
    2.8827   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -0.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -0.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -2.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -3.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -3.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -5.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -4.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -3.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -4.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -2.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -3.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7405    0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -4.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -4.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -5.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406   -1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 12 10  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  8  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  1 27  1  0  0  0  0
 24 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029212

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O

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

> <INCHI_KEY>
DUBCCGAQYVUYEU-UHFFFAOYSA-N

> <FORMULA>
C21H18O13

> <MOLECULAR_WEIGHT>
478.3598

> <EXACT_MASS>
478.074740662

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.269324991368876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.17543924199999955

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.372487259298596

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6505516813380208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986993890746

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
109.1429

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miquelianin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254747
     RDKit          3D
Miquelianin
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.6976   -3.8645   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -2.7969   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -2.8994   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.4623   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -1.4643    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -0.1567    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -0.0270    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.6939    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    0.1633    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.2601    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -2.2726    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -3.6046    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -3.9485   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -5.2879   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -2.9365   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -3.2855   -2.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.6378   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    0.9775   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    2.2557    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    3.0370   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    4.3876   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    5.1588   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    4.9926    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    4.2516    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    4.8884    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    2.8952    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    2.0779    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    2.5153    1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    0.6180    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.7542    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -0.2770    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -1.3059    2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -0.8214   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -1.7697    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -2.1596   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -0.8598   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.3220   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.0659    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -4.3939    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -5.5083   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -2.5347   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.8633   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    2.5132   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    6.1495   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    6.0502    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    4.5480    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.8657    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.8536   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    0.3387    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -1.1762    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -0.0353   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -2.6324    0.4145 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  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
 17 10  1  0
 26 19  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Quercetin 3-O-glucuronide                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       5.381  -2.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.381  -3.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.047  -4.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.714  -3.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.714  -2.367   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.047  -1.597   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.380  -1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.046  -2.367   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.287  -1.597   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.715  -4.677   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.381  -6.987   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.715  -6.217   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.715  -9.297   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.381  -8.527   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.715 -10.837   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.382  -9.297   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.382  -6.217   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.048  -6.987   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.048  -8.527   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.047  -6.217   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.380  -4.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.046  -3.907   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.380  -6.217   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.382  -0.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.048   0.713   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.715  -0.057   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.715  -1.597   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.048  -2.367   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.382  -1.597   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.716   0.713   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.047  -9.297   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.714  -8.527   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.047 -10.837   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.716  -2.367   0.000  0.00  0.00           O+0
CONECT    1    2    6   27                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8                                                            
CONECT   10    2   12                                                       
CONECT   11   12   14                                                       
CONECT   12   11   10   18                                                  
CONECT   13   19   14   15                                                  
CONECT   14   13   11   31                                                  
CONECT   15   13                                                            
CONECT   16   19                                                            
CONECT   17   18                                                            
CONECT   18   17   12   19                                                  
CONECT   19   13   16   18                                                  
CONECT   20    3                                                            
CONECT   21    4   22   23                                                  
CONECT   22   21    8                                                       
CONECT   23   21                                                            
CONECT   24   25   29   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28    1                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   34                                                  
CONECT   30   24                                                            
CONECT   31   14   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0257022
HETATM    1  O1  UNL     1      -4.398  -2.323  -0.983  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.239  -2.515  -0.549  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.392  -3.349  -1.218  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.814  -1.831   0.682  1.00  0.00           C  
HETATM    5  O3  UNL     1      -1.529  -2.137   1.010  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.904  -1.135   1.805  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.118  -0.292   1.182  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.663   0.540   0.568  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.398   0.201  -0.539  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.445  -1.098  -1.188  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.797  -1.186  -2.548  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.950  -2.346  -3.229  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.755  -3.534  -2.572  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.900  -4.751  -3.232  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.413  -3.514  -1.252  1.00  0.00           C  
HETATM   16  O6  UNL     1       1.205  -4.679  -0.543  1.00  0.00           O  
HETATM   17  C11 UNL     1       1.263  -2.286  -0.574  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.157   1.168  -1.092  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.243   2.382  -0.652  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.054   3.298  -1.292  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.137   4.569  -0.818  1.00  0.00           C  
HETATM   22  O8  UNL     1       3.962   5.475  -1.478  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.419   4.973   0.304  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.608   4.067   0.947  1.00  0.00           C  
HETATM   25  O9  UNL     1       0.869   4.386   2.054  1.00  0.00           O  
HETATM   26  C17 UNL     1       1.524   2.767   0.461  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.724   1.869   1.095  1.00  0.00           C  
HETATM   28  O10 UNL     1       0.050   2.160   2.110  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.998  -0.522   2.709  1.00  0.00           C  
HETATM   30  O11 UNL     1      -1.365   0.067   3.767  1.00  0.00           O  
HETATM   31  C20 UNL     1      -2.870   0.329   1.870  1.00  0.00           C  
HETATM   32  O12 UNL     1      -4.168   0.454   2.381  1.00  0.00           O  
HETATM   33  C21 UNL     1      -2.928  -0.321   0.479  1.00  0.00           C  
HETATM   34  O13 UNL     1      -4.137  -0.079  -0.138  1.00  0.00           O  
HETATM   35  H1  UNL     1      -1.879  -4.035  -0.668  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.551  -2.083   1.478  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.327  -1.777   2.589  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.950  -0.251  -3.062  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.222  -2.416  -4.279  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.154  -4.722  -4.208  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.314  -5.557  -1.031  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.044  -2.367   0.473  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.632   3.037  -2.167  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.051   6.431  -1.153  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.517   5.985   0.643  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.811   5.254   2.533  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.552  -1.402   3.140  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.718   0.959   4.014  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.467   1.333   1.754  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.795   0.785   1.680  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.090   0.004  -0.150  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.994   0.012  -1.112  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   18
CONECT   10   11   11   17
CONECT   11   12   38
CONECT   12   13   13   39
CONECT   13   14   15
CONECT   14   40
CONECT   15   16   17   17
CONECT   16   41
CONECT   17   42
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   43
CONECT   21   22   23   23
CONECT   22   44
CONECT   23   24   45
CONECT   24   25   26   26
CONECT   25   46
CONECT   26   27
CONECT   27   28   28
CONECT   29   30   31   47
CONECT   30   48
CONECT   31   32   33   49
CONECT   32   50
CONECT   33   34   51
CONECT   34   52
END

HMDB0254747
     RDKit          3D
Miquelianin
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.6976   -3.8645   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -2.7969   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -2.8994   -2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -1.4623   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418   -1.4643    0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -0.1567    0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -0.0270    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.6939    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    0.1633    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.2601    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -2.2726    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -3.6046    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -3.9485   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -5.2879   -1.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -2.9365   -1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363   -3.2855   -2.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -1.6378   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    0.9775   -0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430    2.2557    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    3.0370   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    4.3876   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    5.1588   -0.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    4.9926    0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    4.2516    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    4.8884    1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    2.8952    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    2.0779    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938    2.5153    1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    0.6180    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477    1.7542    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   -0.2770    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796   -1.3059    2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -0.8214   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -1.7697    0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -2.1596   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -0.8598   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.3220   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.0659    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638   -4.3939    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -5.5083   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770   -2.5347   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -0.8633   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    2.5132   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698    6.1495   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    6.0502    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468    4.5480    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.8657    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.8536   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    0.3387    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115   -1.1762    2.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -0.0353   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126   -2.6324    0.4145 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  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
 17 10  1  0
 26 19  1  0
  3 35  1  0
  4 36  1  0
  6 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
 33 51  1  0
 34 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
Miquelianin	HMDB, MeSH
Quercetin 3-glucuronide	HMDB
Quercetin-3-glucuronidequercetin glucuronide	HMDB
Quercetin 3-O-beta-D-glucopyranoside	MeSH, HMDB
Quercetin 3-O-beta-glucopyranoside	MeSH, HMDB
Quercetin 3-O-glucopyranoside	MeSH, HMDB
Querciturone	MeSH, HMDB

Chemical Formula

C₂₁H₁₈O₁₃

Average Molecular Weight

478.3598

Monoisotopic Molecular Weight

478.074740662

IUPAC Name

6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

miquelianin

CAS Registry Number

22688-79-5

SMILES

OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O

InChI Identifier

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

InChI Key

DUBCCGAQYVUYEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.4 g/L	ALOGPS
logP	1.37	ALOGPS
logP	0.18	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.65	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	109.14 m³·mol⁻¹	ChemAxon
Polarizability	43.27 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]+	197.759	30932474
DeepCCS	[M-H]-	195.363	30932474
DeepCCS	[M-2H]-	228.246	30932474
DeepCCS	[M+Na]+	203.671	30932474
AllCCS	[M+H]+	206.3	32859911
AllCCS	[M+H-H2O]+	204.0	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	203.5	32859911
AllCCS	[M+Na-2H]-	203.8	32859911
AllCCS	[M+HCOO]-	204.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-O-glucuronide	OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O	6106.6	Standard polar	33892256
Quercetin 3-O-glucuronide	OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O	4321.1	Standard non polar	33892256
Quercetin 3-O-glucuronide	OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O	4559.0	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)OC1C(O)C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C1O	4499.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C(O)C1O	4498.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4550.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4492.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4514.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4504.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TMS,isomer #7	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4487.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4481.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	4427.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4457.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4420.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4430.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	4427.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4440.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4449.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4448.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4453.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4431.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4437.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4400.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4413.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4398.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4408.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4409.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4404.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4396.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #26	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4386.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4386.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4427.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4379.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4438.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4404.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4414.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4418.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4421.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4402.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4296.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4280.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4262.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4232.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4208.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4245.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4261.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4275.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4302.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4329.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4274.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4272.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4300.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4347.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4305.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4276.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4306.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4298.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4286.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4280.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4249.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #29	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4285.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4342.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4279.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4307.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4338.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4344.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4310.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4317.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4366.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #37	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4296.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4294.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4269.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4310.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4243.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4288.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #42	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4271.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4333.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4288.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4262.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4300.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #47	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4265.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4257.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4272.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4353.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #50	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4244.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4229.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #52	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4308.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4266.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #54	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4299.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4273.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4280.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4361.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4260.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4234.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4264.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4205.9	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(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4237.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4279.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4291.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4244.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4261.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4320.6	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(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4140.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4150.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4180.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4177.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4180.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4125.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4159.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4153.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4180.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4215.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4214.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4125.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4135.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4162.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #29	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4109.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4222.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #30	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4138.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4203.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4190.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4220.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4277.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4243.6	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(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4187.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #37	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4225.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4204.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4233.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4239.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4199.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4180.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4202.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4235.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #44	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4251.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4229.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #46	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4166.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #47	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4210.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4185.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #49	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4181.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4228.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #50	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4160.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #51	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4240.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #52	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4246.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #53	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4235.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #54	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4304.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4275.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4151.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #57	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4133.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #58	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4242.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #59	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4158.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4182.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #60	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4139.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #61	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4189.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #62	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4192.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #63	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4213.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #64	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4197.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #65	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4209.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #66	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4157.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #67	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4188.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4178.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #69	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4169.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4156.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #70	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4228.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4209.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4219.5	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(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4116.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4216.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #11	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4108.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4126.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4140.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4096.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4122.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4199.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4159.2	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(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4205.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4267.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4140.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4239.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4093.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4107.0	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(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4113.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4106.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #25	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4134.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4146.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4067.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4111.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4123.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4155.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #30	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4180.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4084.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #32	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4101.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #33	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4121.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4095.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4158.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4113.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4120.8	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(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4149.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #39	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4172.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4167.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4170.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4168.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #42	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4135.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4150.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4145.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #45	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4215.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #46	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4100.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #47	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4112.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #48	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4155.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #49	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4133.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4113.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #50	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4210.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #51	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4084.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #52	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4104.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #53	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4092.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #54	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4125.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4153.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4118.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4137.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4143.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4179.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,5TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4208.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C1O	4793.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C(O)C1O	4800.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4791.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4761.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4802.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4783.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4783.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4768.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4897.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4905.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4871.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4897.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4887.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4873.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4910.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4887.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4885.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4847.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4858.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4857.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4820.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4871.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4853.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4881.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4853.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4838.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4849.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4821.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4903.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4823.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4886.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4855.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4883.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	4873.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4873.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4842.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4906.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4884.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4882.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4892.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4859.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4896.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4853.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4906.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4951.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4928.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4912.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4876.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4885.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4948.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4942.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[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	4906.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4946.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4909.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4901.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4902.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4867.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4913.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4951.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4879.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4930.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4972.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4953.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4932.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4915.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4986.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4932.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4906.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4962.2	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(OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4911.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4920.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4969.7	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4933.4	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4966.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4916.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4877.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4931.2	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4929.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4883.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4892.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4958.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4890.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	4844.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4927.6	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4914.8	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4938.5	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4880.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4903.3	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4950.1	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4931.0	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	4899.9	Semi standard non polar	33892256
Quercetin 3-O-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4927.3	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	splash10-0bti-9107300000-714612e4ef40033d94ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-003r-3410219000-b0a25980990b8a02ebb5	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 (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 (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 (TMS_2_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_3_48) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_3_55) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_4_68) - 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,2TMS,#24" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_40) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_41) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_43) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_44) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_45) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_46) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_49) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_50) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_51) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_54) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TMS_5_56) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-O-glucuronide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0fb9-0018900000-bc841f72dae31a562ff3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0zfr-0920000000-d87295e2dc3cb9836348	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0udi-0339300000-3a7b8cb3f41e3a12e7ef	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0udi-0945000000-f40514d57d546a4dd657	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0udi-0930000000-fd8eee5da2e97541c76a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0udi-0229100000-caf693ec6598f152c403	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0fb9-0018900000-4d2d322e288e44d7633f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0fb9-0017900000-c77983cba3654cb5e3e5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0udi-0946000000-172deaaf775a336877e5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Negative-QTOF	splash10-0udi-0229100000-02eaf5bb62533dc18804	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0udi-0946000000-6efad4f2a0b499332952	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 6V, Positive-QTOF	splash10-0udi-0229200000-1bfc3973dabdc575d12e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 10V, Positive-QTOF	splash10-0w4i-0127900000-888497144ed0a58f1430	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 20V, Positive-QTOF	splash10-0udi-0269100000-ffa2eef5a9f6da57515f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 40V, Positive-QTOF	splash10-0f79-1962000000-8420ca4f7611346a40f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 10V, Negative-QTOF	splash10-0fc0-1205900000-d82281a0cfc850ac556d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 20V, Negative-QTOF	splash10-0udi-2439300000-32de6f80f0e99cee2d97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 40V, Negative-QTOF	splash10-0zfr-4944000000-ad1455b78c7220e82a59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 10V, Positive-QTOF	splash10-0udi-0009200000-d5a5da942043a4b57eeb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 20V, Positive-QTOF	splash10-0ui0-0009900000-c95826e026f54d6b840e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-72e5a5361cde5bfdd4ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 20V, Negative-QTOF	splash10-0fb9-0005900000-cbf575821b9173da455d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-glucuronide 40V, Negative-QTOF	splash10-0udi-0019100000-27a2e5fb3244ac4476f7	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	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 330	16869998	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 330	15595664	details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 330	17015248	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 330	16869998	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 330	15595664	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 330	17015248	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB031347

KNApSAcK ID

Not Available

Chemspider ID

10176995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12004528

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

Not Available

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

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

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

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

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

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

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

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

Reactions

Quercetin → Quercetin 3-O-glucuronide	details
Quercetin 3-O-glucuronide → 6-(4-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Quercetin 3-O-glucuronide → 6-(5-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Quercetin 3-O-glucuronide → 6-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

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

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Enzyme Details

7. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Quercetin 3-O-glucuronide → 6-({5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4-oxo-4H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Quercetin 3-O-glucuronide (HMDB0029212)

MOL for HMDB0029212 (Quercetin 3-O-glucuronide)

3D MOL for HMDB0029212 (Quercetin 3-O-glucuronide)

3D SDF for HMDB0029212 (Quercetin 3-O-glucuronide)

3D-SDF for HMDB0029212 (Quercetin 3-O-glucuronide)

PDB for HMDB0029212 (Quercetin 3-O-glucuronide)

3D PDB for HMDB0029212 (Quercetin 3-O-glucuronide)

SMILES for HMDB0029212 (Quercetin 3-O-glucuronide)

INCHI for HMDB0029212 (Quercetin 3-O-glucuronide)

Structure for HMDB0029212 (Quercetin 3-O-glucuronide)

3D Structure for HMDB0029212 (Quercetin 3-O-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions