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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 14:59:57 UTC

Update Date

2021-09-14 15:16:43 UTC

HMDB ID

HMDB0029213

Secondary Accession Numbers

HMDB29213

Metabolite Identification

Common Name

Quercetin-3'-glucuronide

Description

Quercetin-3'-glucuronide belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Quercetin-3'-glucuronide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make quercetin-3'-glucuronide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin-3'-glucuronide.

Structure

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

  Mrv1652303102016542D          

 34 37  0  0  0  0            999 V2000
   -1.9075    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -3.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 24 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END

HMDB0029213
     RDKit          3D
Quercetin-3'-glucuronide
 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.8932    0.5968   -1.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.0096   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.0663    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2013   -1.0634    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779   -1.3647   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -1.9000    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -1.5417    2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -2.3796    3.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -0.4150    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    0.4295    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    1.5729    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    2.3376    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    1.7608   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    1.6440   -2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    1.0917   -2.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.6606   -2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.1165   -3.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.7618   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    0.3414   -0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.2379   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -1.4383   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.8710   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -3.2799    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263   -3.9324    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -3.9463    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.9970    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -1.5781    2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.3201    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.3060    1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.7156   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    0.4718   -1.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    1.3318   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    2.3804   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    3.2816   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -0.9624   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927   -2.8015    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -3.2131    3.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -0.1329    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    3.3509    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    1.9889   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.0047   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.0379   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -0.4501   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -1.8777   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -4.5416    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -0.7199    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8963    2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    0.1155    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    1.9911    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.7691   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.8280   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.3987    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810    2.7561    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    4.1035   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  2  0
 12 33  1  0
 33 34  1  0
 33  2  1  0
 10  3  1  0
 32 13  1  0
 30 20  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
 33 53  1  0
 34 54  1  0
M  END

  Mrv1652303102016542D          

 34 37  0  0  0  0            999 V2000
   -1.9075    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    3.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -3.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 13  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  2  0  0  0  0
  4 19  1  0  0  0  0
  2 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 24 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029213

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31)

> <INCHI_KEY>
HXJMVCQRRSNMPB-UHFFFAOYSA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.3757

> <EXACT_MASS>
480.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.078171970380964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.13140928733333332

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7536442367352105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.005960814416951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998669963251

> <JCHEM_POLAR_SURFACE_AREA>
223.67

> <JCHEM_REFRACTIVITY>
106.62069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029213
     RDKit          3D
Quercetin-3'-glucuronide
 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.8932    0.5968   -1.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.0096   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.0663    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2013   -1.0634    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779   -1.3647   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -1.9000    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -1.5417    2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -2.3796    3.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -0.4150    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    0.4295    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    1.5729    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    2.3376    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    1.7608   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    1.6440   -2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    1.0917   -2.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.6606   -2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.1165   -3.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.7618   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    0.3414   -0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.2379   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -1.4383   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.8710   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -3.2799    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263   -3.9324    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -3.9463    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.9970    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -1.5781    2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.3201    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.3060    1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.7156   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    0.4718   -1.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    1.3318   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    2.3804   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    3.2816   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -0.9624   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927   -2.8015    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -3.2131    3.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -0.1329    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    3.3509    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    1.9889   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.0047   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.0379   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -0.4501   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -1.8777   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -4.5416    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -0.7199    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8963    2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    0.1155    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    1.9911    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.7691   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.8280   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.3987    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810    2.7561    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    4.1035   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  2  0
 12 33  1  0
 33 34  1  0
 33  2  1  0
 10  3  1  0
 32 13  1  0
 30 20  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
 33 53  1  0
 34 54  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -3.561   2.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.894   2.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.894   4.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.561   5.181   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.227   4.411   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.227   2.871   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.893   2.101   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.893   5.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.440   4.411   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.440   2.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.108  -0.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.774   0.561   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.774   2.101   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.108   2.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.441   2.101   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.441   0.561   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.775  -0.209   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.893   6.721   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.561   6.721   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.228   2.101   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.774   5.181   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.108  -1.749   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.774  -2.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.774  -4.059   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.440  -4.829   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.440  -1.749   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.893  -2.519   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.893  -4.059   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.440  -6.369   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.227  -4.829   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.227  -1.749   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.108  -4.829   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.561  -2.519   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.227  -0.209   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   19                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   18                                                  
CONECT    9    8   10   21                                                  
CONECT   10    7    9   13                                                  
CONECT   11   12   16   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   10                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18    8                                                            
CONECT   19    4                                                            
CONECT   20    2                                                            
CONECT   21    9                                                            
CONECT   22   11   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   28   29                                                  
CONECT   26   23   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   25   30                                                  
CONECT   29   25                                                            
CONECT   30   28                                                            
CONECT   31   27   33   34                                                  
CONECT   32   24                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0029213
HETATM    1  O1  UNL     1      -4.893   0.597  -1.875  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.478   1.010  -0.785  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.427   0.066   0.347  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.201  -1.063   0.423  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.078  -1.365  -0.576  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.078  -1.900   1.542  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.181  -1.542   2.513  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.063  -2.380   3.626  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.399  -0.415   2.454  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.511   0.430   1.343  1.00  0.00           C  
HETATM   11  O4  UNL     1      -2.735   1.573   1.254  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.645   2.338   0.048  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.611   1.761  -0.842  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.788   1.644  -2.205  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.799   1.092  -2.995  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.374   0.661  -2.372  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.328   0.116  -3.211  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.583   0.762  -1.020  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.720   0.341  -0.431  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.890  -0.238  -0.841  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.036  -1.438  -0.114  1.00  0.00           O  
HETATM   22  C15 UNL     1       4.342  -1.871  -0.065  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.345  -3.280   0.408  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.426  -3.932   0.548  1.00  0.00           O  
HETATM   25  O9  UNL     1       3.174  -3.946   0.719  1.00  0.00           O  
HETATM   26  C17 UNL     1       5.192  -0.997   0.843  1.00  0.00           C  
HETATM   27  O10 UNL     1       5.443  -1.578   2.060  1.00  0.00           O  
HETATM   28  C18 UNL     1       4.414   0.320   0.975  1.00  0.00           C  
HETATM   29  O11 UNL     1       5.221   1.306   1.541  1.00  0.00           O  
HETATM   30  C19 UNL     1       4.045   0.716  -0.440  1.00  0.00           C  
HETATM   31  O12 UNL     1       5.157   0.472  -1.244  1.00  0.00           O  
HETATM   32  C20 UNL     1      -0.452   1.332  -0.249  1.00  0.00           C  
HETATM   33  C21 UNL     1      -4.022   2.380  -0.509  1.00  0.00           C  
HETATM   34  O13 UNL     1      -4.232   3.282  -1.536  1.00  0.00           O  
HETATM   35  H1  UNL     1      -6.345  -0.962  -1.413  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.693  -2.802   1.606  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.592  -3.213   3.745  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.686  -0.133   3.229  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.315   3.351   0.371  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.693   1.989  -2.636  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.946   1.005  -4.055  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.186   0.038  -4.202  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.011  -0.450  -1.910  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.804  -1.878  -1.091  1.00  0.00           H  
HETATM   45  H11 UNL     1       3.171  -4.542   1.547  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.139  -0.720   0.320  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.620  -0.896   2.756  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.507   0.116   1.586  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.650   1.991   1.970  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.696   1.769  -0.505  1.00  0.00           H  
HETATM   51  H17 UNL     1       5.068   0.828  -2.149  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.257   1.399   0.822  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.681   2.756   0.338  1.00  0.00           H  
HETATM   54  H20 UNL     1      -3.738   4.104  -1.305  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   33
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   35
CONECT    6    7    7   36
CONECT    7    8    9
CONECT    8   37
CONECT    9   10   10   38
CONECT   10   11
CONECT   11   12
CONECT   12   13   33   39
CONECT   13   14   14   32
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   18
CONECT   17   42
CONECT   18   19   32   32
CONECT   19   20
CONECT   20   21   30   43
CONECT   21   22
CONECT   22   23   26   44
CONECT   23   24   24   25
CONECT   25   45
CONECT   26   27   28   46
CONECT   27   47
CONECT   28   29   30   48
CONECT   29   49
CONECT   30   31   50
CONECT   31   51
CONECT   32   52
CONECT   33   34   53
CONECT   34   54
END

HMDB0029213
     RDKit          3D
Quercetin-3'-glucuronide
 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.8932    0.5968   -1.8751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    1.0096   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    0.0663    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2013   -1.0634    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779   -1.3647   -0.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -1.9000    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812   -1.5417    2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -2.3796    3.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994   -0.4150    2.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    0.4295    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352    1.5729    1.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    2.3376    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111    1.7608   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    1.6440   -2.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    1.0917   -2.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3736    0.6606   -2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3280    0.1165   -3.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827    0.7618   -1.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    0.3414   -0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.2379   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -1.4383   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -1.8710   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -3.2799    0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263   -3.9324    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740   -3.9463    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.9970    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -1.5781    2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.3201    0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206    1.3060    1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0448    0.7156   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    0.4718   -1.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    1.3318   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    2.3804   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2319    3.2816   -1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453   -0.9624   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927   -2.8015    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923   -3.2131    3.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -0.1329    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    3.3509    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    1.9889   -2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.0047   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    0.0379   -4.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108   -0.4501   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -1.8777   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1710   -4.5416    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -0.7199    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205   -0.8963    2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    0.1155    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    1.9911    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.7691   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.8280   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.3987    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810    2.7561    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378    4.1035   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 18 32  2  0
 12 33  1  0
 33 34  1  0
 33  2  1  0
 10  3  1  0
 32 13  1  0
 30 20  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  9 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 22 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 31 51  1  0
 32 52  1  0
 33 53  1  0
 34 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetin-3'-O-glucuronide	HMDB
3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylate	HMDB

Chemical Formula

C₂₁H₂₀O₁₃

Average Molecular Weight

480.3757

Monoisotopic Molecular Weight

480.090390726

IUPAC Name

3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C21H20O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14-19,21-24,26-29H,(H,30,31)

InChI Key

HXJMVCQRRSNMPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Alpha-amino acid ester
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Aralkylamine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

L-tyrosyl ester (CHEBI:17215 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0029213)

Organ

Liver (HMDB: HMDB0029213)
Kidney (HMDB: HMDB0029213)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029213)

Source

Endogenous

Endogenous (HMDB: HMDB0029213)

Plant

Plant (HMDB: HMDB0029213)

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Lagomorph

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Poultry

Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)

Equine

Horse (FooDB: FOOD00378)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0029213)

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	3.7 g/L	ALOGPS
logP	0.38	ALOGPS
logP	-0.13	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.62 m³·mol⁻¹	ChemAxon
Polarizability	44.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.154	31661259
DarkChem	[M-H]-	201.923	31661259
DeepCCS	[M+H]+	199.73	30932474
DeepCCS	[M-H]-	197.334	30932474
DeepCCS	[M-2H]-	230.217	30932474
DeepCCS	[M+Na]+	205.642	30932474
AllCCS	[M+H]+	207.8	32859911
AllCCS	[M+H-H2O]+	205.7	32859911
AllCCS	[M+NH4]+	209.8	32859911
AllCCS	[M+Na]+	210.4	32859911
AllCCS	[M-H]-	203.6	32859911
AllCCS	[M+Na-2H]-	204.2	32859911
AllCCS	[M+HCOO]-	205.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin-3'-glucuronide	OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O	5267.7	Standard polar	33892256
Quercetin-3'-glucuronide	OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O	4149.0	Standard non polar	33892256
Quercetin-3'-glucuronide	OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O	4462.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin-3'-glucuronide,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C1O	4455.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C(O)C1O	4464.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	4462.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)OC2=C1	4491.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C1)O2	4488.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TMS,isomer #6	C[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	4458.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TMS,isomer #7	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C1O	4444.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O	4412.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	4336.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #10	C[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	4305.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4329.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	4310.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #13	C[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	4318.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)OC2=C1	4324.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	4373.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	4316.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	4309.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4306.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4355.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4310.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O	4305.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4303.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)OC2=C1	4304.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C1)O2	4375.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O	4352.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C1)O2	4351.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #26	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O	4282.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #27	C[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	4277.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	4306.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C1)O2	4339.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #4	C[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	4273.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4299.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	4288.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #7	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C1O[Si](C)(C)C	4310.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4330.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C1)O2	4375.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4201.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4173.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4133.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C1)O2	4172.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4184.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	4168.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C1)O2	4207.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4134.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	4125.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #18	C[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4154.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4144.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C1)O2	4229.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4163.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4188.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4219.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4199.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	4187.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4184.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4169.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C1)O2	4230.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4241.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #29	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	4232.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #3	C[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4172.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C1)O2	4233.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4181.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	4174.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #33	C[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4182.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4192.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4190.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4208.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4228.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #38	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	4167.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4168.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4198.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)OC2=C1	4170.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	4229.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #42	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	4211.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4208.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #44	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	4153.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4156.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #46	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4184.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4185.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #48	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O	4185.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #49	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4187.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4199.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #50	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O	4134.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #51	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	4183.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4137.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #53	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O	4197.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C1)O2	4205.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	4218.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	4162.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4223.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4189.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4167.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	4172.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4138.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4101.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4096.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #12	C[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4114.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4126.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4132.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4154.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4066.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4109.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	4101.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4118.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4116.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4074.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4086.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4064.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #23	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	4031.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4104.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4059.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	4081.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	4053.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C1)O2	4092.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #29	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4078.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4114.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4110.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4130.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4037.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4075.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4081.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4111.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4109.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4147.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #38	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	4132.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4133.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4125.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #40	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4113.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4108.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4112.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	4072.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #44	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4138.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4083.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	4145.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #47	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	4135.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C1)O2	4129.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #49	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4155.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4085.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4142.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #51	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4172.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #52	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4116.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4111.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #54	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4117.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4148.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #56	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4109.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #57	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	4098.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #58	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4112.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #59	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	4051.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C1)O2	4115.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #60	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4097.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3)OC2=C1	4076.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #62	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	4103.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	4119.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #64	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4135.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #65	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4097.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #66	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O	4058.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #67	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4078.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #68	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	4116.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #69	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	4062.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4137.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #70	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	4116.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4145.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C1)O2	4149.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4025.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4025.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4056.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4019.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C1)O2	4068.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4063.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4090.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4096.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4027.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4058.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4048.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4070.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4089.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #21	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4011.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	3978.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4013.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4027.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4055.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #26	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4054.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3964.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4028.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C3)OC2=C1	4003.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4062.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #30	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3976.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3976.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4031.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #33	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4005.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4046.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4013.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #36	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4052.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #37	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	4012.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4031.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #39	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4059.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4074.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #40	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	4074.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #41	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4093.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #42	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4014.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #43	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4078.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C3)OC2=C1	4033.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #45	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4024.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #46	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4057.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4062.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #48	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4048.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #49	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4095.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4041.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #50	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4051.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #51	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	3990.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #52	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C)=C1	4027.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #53	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4052.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #54	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4007.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4036.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	4004.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4060.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C3)OC2=C1	4024.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3993.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,5TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4063.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C1O	4747.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C(O)C1O	4747.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	4705.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)OC2=C1	4727.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C1)O2	4726.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	4719.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C1O	4727.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O	4704.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	4798.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4758.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4770.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4763.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	4779.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)OC2=C1	4783.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	4791.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	4749.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4756.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4741.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4791.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	4772.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O	4762.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	4755.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)OC2=C1	4748.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)=C1)O2	4790.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O	4774.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C1)O2	4773.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O	4734.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4726.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4760.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C1)O2	4789.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4743.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4757.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4772.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4760.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4776.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C1)O2	4800.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4857.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	4843.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	4805.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C1)O2	4810.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4866.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4854.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(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)=C1)O2	4843.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4777.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4777.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4741.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4844.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(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)=C1)O2	4865.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4812.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4840.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4881.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4873.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4858.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4844.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4792.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C1)O2	4823.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4879.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4865.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4770.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC=C(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)=C1)O2	4857.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4799.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4783.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4766.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4846.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4829.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4867.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4915.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4872.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	4851.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4839.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)OC2=C1	4844.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	4850.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4879.2	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4847.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4808.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4766.0	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4837.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4838.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O	4871.9	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4858.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4849.6	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C3O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O	4799.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4859.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C3)OC2=C1	4770.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C3O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O	4827.8	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C(C)(C)C)C(C1=CC=C(O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C1)O2	4795.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C3O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4852.5	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O[Si](C)(C)C(C)(C)C)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4777.1	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C3OC4=CC(O)=CC(O)=C4C(=O)C3O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4821.4	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC=C(O)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4903.3	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C3)OC2=C1	4877.7	Semi standard non polar	33892256
Quercetin-3'-glucuronide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C(=O)C3O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4885.8	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'-glucuronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-8309400000-d0b1e99732d72afad85c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin-3'-glucuronide GC-MS (3 TMS) - 70eV, Positive	splash10-001i-3604029000-1d8017883d8c87479718	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin-3'-glucuronide GC-MS (TMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin-3'-glucuronide GC-MS (TMS_5_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin-3'-glucuronide GC-MS (TBDMS_3_38) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin-3'-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'-glucuronide GC-MS ("Quercetin-3'-glucuronide,4TMS,#12" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 10V, Positive-QTOF	splash10-0bt9-0136900000-f5424a00e910fcc184ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 20V, Positive-QTOF	splash10-0a4r-0978200000-2f4df21043be8d768a63	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 40V, Positive-QTOF	splash10-05g0-0910000000-7f02fb8f9a1f48f4cfa5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 10V, Negative-QTOF	splash10-0fb9-1404900000-1df6edbfb5346e7ef4d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 20V, Negative-QTOF	splash10-0udi-2839500000-12e44f3dd8b056110460	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 40V, Negative-QTOF	splash10-0udi-3914000000-fc2bcafe65a8e62ee0ba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 10V, Positive-QTOF	splash10-001i-0000900000-07288a61fb99106c421e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 20V, Positive-QTOF	splash10-0uea-0900400000-422b624df83294d049b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 40V, Positive-QTOF	splash10-0udi-0902000000-34bf3213ae035f8a9cf5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 10V, Negative-QTOF	splash10-004i-0000900000-0d185c6a414d8a0f3c6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 20V, Negative-QTOF	splash10-0fb9-0900800000-ed114e75b2461d93dfe2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin-3'-glucuronide 40V, Negative-QTOF	splash10-004i-0409000000-96ebdbc759be3a0c980e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB031402

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750813

PDB ID

Not Available

ChEBI ID

131700

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

Showing metabocard for Quercetin-3'-glucuronide (HMDB0029213)

MOL for HMDB0029213 (Quercetin-3'-glucuronide)

3D MOL for HMDB0029213 (Quercetin-3'-glucuronide)

3D SDF for HMDB0029213 (Quercetin-3'-glucuronide)

3D-SDF for HMDB0029213 (Quercetin-3'-glucuronide)

PDB for HMDB0029213 (Quercetin-3'-glucuronide)

3D PDB for HMDB0029213 (Quercetin-3'-glucuronide)

SMILES for HMDB0029213 (Quercetin-3'-glucuronide)

INCHI for HMDB0029213 (Quercetin-3'-glucuronide)

Structure for HMDB0029213 (Quercetin-3'-glucuronide)

3D Structure for HMDB0029213 (Quercetin-3'-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra