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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:19:35 UTC

Update Date

2022-03-07 02:54:50 UTC

HMDB ID

HMDB0036264

Secondary Accession Numbers

HMDB36264

Metabolite Identification

Common Name

Quercetin 7-glucuronide 3-rhamnoside

Description

Quercetin 7-glucuronide 3-rhamnoside belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on Quercetin 7-glucuronide 3-rhamnoside.

Structure

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

  Mrv0541 05061308582D          

 44 48  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
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 13  6  2  0  0  0  0
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 15  7  1  0  0  0  0
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 37 21  1  0  0  0  0
 38 25  2  0  0  0  0
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 40  7  1  0  0  0  0
 40 26  1  0  0  0  0
 41  9  1  0  0  0  0
 41 27  1  0  0  0  0
 42 13  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 43 26  1  0  0  0  0
 44 24  1  0  0  0  0
 44 27  1  0  0  0  0
M  END

HMDB0036264
     RDKit          3D
Quercetin 7-glucuronide 3-rhamnoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -4.9052   -2.9244    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262   -1.7589    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0127   -0.2208    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -1.0222    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.7906    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -0.0941   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.5005   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    0.1838   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    0.8425   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    1.8358   -3.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6737    1.7761    2.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
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 44 72  1  0
M  END

  Mrv0541 05061308582D          

 44 48  0  0  0  0            999 V2000
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    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 10  1  0  0  0  0
 29 11  1  0  0  0  0
 30 12  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  2  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 25  2  0  0  0  0
 39 25  1  0  0  0  0
 40  7  1  0  0  0  0
 40 26  1  0  0  0  0
 41  9  1  0  0  0  0
 41 27  1  0  0  0  0
 42 13  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 43 26  1  0  0  0  0
 44 24  1  0  0  0  0
 44 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036264

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O17/c1-7-15(31)17(33)20(36)26(40-7)43-23-16(32)14-12(30)5-9(41-27-21(37)18(34)19(35)24(44-27)25(38)39)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24,26-31,33-37H,1H3,(H,38,39)

> <INCHI_KEY>
WKPJKGBJWOCOIM-UHFFFAOYSA-N

> <FORMULA>
C27H28O17

> <MOLECULAR_WEIGHT>
624.501

> <EXACT_MASS>
624.13264947

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
58.24079182085924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-1.045718884666667

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.107126480403595

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7195802718394675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73199864980434

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
139.7436

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036264
     RDKit          3D
Quercetin 7-glucuronide 3-rhamnoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -4.9052   -2.9244    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262   -1.7589    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -0.8097    2.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -0.2208    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -1.0222    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.7906    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -0.0941   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.5005   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    0.1838   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    0.8425   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    1.8358   -3.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    2.4678   -4.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.1799   -3.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    3.1885   -4.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.5237   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    0.0807   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.3845   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594   -0.1643   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.6521    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.4533    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.2223   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    1.3645   -0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    0.9333    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    1.9866    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    1.7761    2.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    3.2228    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495    0.4025    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3580   -0.6316    0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -0.0378   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    1.0099   -2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   -0.6160   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.9226   -1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -1.3766    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -1.6023    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -2.3344    2.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -1.1104    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.3121    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -1.9657    1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    0.0531    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    1.3503    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227    0.1345    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6423    0.2563    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4135   -1.1576    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.9130    3.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -2.8796    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -3.0259    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -3.9018    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -2.1574    3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.7140    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294   -0.6026   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    0.5385   -3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    3.2180   -5.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    3.4417   -4.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.8121   -2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.4142   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    0.6350   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    0.0905    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    4.0593    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6047    1.2181    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -0.9792    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -0.8562   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    0.8294   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.6341   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -2.0640   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.7945    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -2.6982    3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -0.6572   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    1.3569   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    1.0213    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5564    1.0239    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0717   -1.9199    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065   -1.0779    4.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 37  6  1  0
 15  8  1  0
 36 17  1  0
 31 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2   10                                                       
CONECT    4    8   11                                                       
CONECT    5    9   12                                                       
CONECT    6    9   13                                                       
CONECT    7    1   15   40                                                  
CONECT    8    2    4   22                                                  
CONECT    9    5    6   41                                                  
CONECT   10    3   11   28                                                  
CONECT   11    4   10   29                                                  
CONECT   12    5   14   30                                                  
CONECT   13    6   14   42                                                  
CONECT   14   12   13   16                                                  
CONECT   15    7   17   31                                                  
CONECT   16   14   23   32                                                  
CONECT   17   15   20   33                                                  
CONECT   18   19   21   34                                                  
CONECT   19   18   24   35                                                  
CONECT   20   17   26   36                                                  
CONECT   21   18   27   37                                                  
CONECT   22    8   23   42                                                  
CONECT   23   16   22   43                                                  
CONECT   24   19   25   44                                                  
CONECT   25   24   38   39                                                  
CONECT   26   20   40   43                                                  
CONECT   27   21   41   44                                                  
CONECT   28   10                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   25                                                            
CONECT   39   25                                                            
CONECT   40    7   26                                                       
CONECT   41    9   27                                                       
CONECT   42   13   22                                                       
CONECT   43   23   26                                                       
CONECT   44   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0036264
HETATM    1  C1  UNL     1      -4.905  -2.924   1.709  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.026  -1.759   2.642  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.025  -0.810   2.509  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.013  -0.221   1.230  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.244  -1.022   0.340  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.931  -0.791   0.078  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.438  -0.094  -0.967  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.270   0.501  -1.992  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.552   0.184  -2.222  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.324   0.843  -3.207  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.765   1.836  -3.960  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.554   2.468  -4.924  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.450   2.180  -3.745  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.902   3.189  -4.520  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.722   1.524  -2.781  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.097   0.081  -1.101  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.785  -0.385  -0.282  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.159  -0.164  -0.484  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.107  -0.652   0.376  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.435  -0.453   0.204  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.128   0.222  -0.784  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.737   1.365  -0.211  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.610   0.933   0.763  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.899   1.987   1.767  1.00  0.00           C  
HETATM   25  O8  UNL     1       7.674   1.776   2.730  1.00  0.00           O  
HETATM   26  O9  UNL     1       6.266   3.223   1.587  1.00  0.00           O  
HETATM   27  C18 UNL     1       7.849   0.402   0.097  1.00  0.00           C  
HETATM   28  O10 UNL     1       8.358  -0.632   0.885  1.00  0.00           O  
HETATM   29  C19 UNL     1       7.563  -0.038  -1.304  1.00  0.00           C  
HETATM   30  O11 UNL     1       7.821   1.010  -2.162  1.00  0.00           O  
HETATM   31  C20 UNL     1       6.176  -0.616  -1.478  1.00  0.00           C  
HETATM   32  O12 UNL     1       6.205  -1.923  -1.040  1.00  0.00           O  
HETATM   33  C21 UNL     1       2.663  -1.377   1.462  1.00  0.00           C  
HETATM   34  C22 UNL     1       1.302  -1.602   1.673  1.00  0.00           C  
HETATM   35  O13 UNL     1       0.872  -2.334   2.772  1.00  0.00           O  
HETATM   36  C23 UNL     1       0.370  -1.110   0.809  1.00  0.00           C  
HETATM   37  C24 UNL     1      -0.984  -1.312   0.987  1.00  0.00           C  
HETATM   38  O14 UNL     1      -1.409  -1.966   1.963  1.00  0.00           O  
HETATM   39  C25 UNL     1      -5.349   0.053   0.702  1.00  0.00           C  
HETATM   40  O15 UNL     1      -5.362   1.350   0.131  1.00  0.00           O  
HETATM   41  C26 UNL     1      -6.423   0.134   1.790  1.00  0.00           C  
HETATM   42  O16 UNL     1      -7.642   0.256   1.126  1.00  0.00           O  
HETATM   43  C27 UNL     1      -6.413  -1.158   2.545  1.00  0.00           C  
HETATM   44  O17 UNL     1      -6.961  -0.913   3.813  1.00  0.00           O  
HETATM   45  H1  UNL     1      -5.610  -2.880   0.845  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.868  -3.026   1.365  1.00  0.00           H  
HETATM   47  H3  UNL     1      -5.152  -3.902   2.220  1.00  0.00           H  
HETATM   48  H4  UNL     1      -4.936  -2.157   3.679  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.439   0.714   1.377  1.00  0.00           H  
HETATM   50  H6  UNL     1      -4.029  -0.603  -1.695  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.355   0.539  -3.341  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.160   3.218  -5.505  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.945   3.442  -4.366  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.701   1.812  -2.636  1.00  0.00           H  
HETATM   55  H11 UNL     1       2.423   0.414  -1.360  1.00  0.00           H  
HETATM   56  H12 UNL     1       4.418   0.635  -1.528  1.00  0.00           H  
HETATM   57  H13 UNL     1       6.148   0.090   1.317  1.00  0.00           H  
HETATM   58  H14 UNL     1       6.832   4.059   1.546  1.00  0.00           H  
HETATM   59  H15 UNL     1       8.605   1.218   0.120  1.00  0.00           H  
HETATM   60  H16 UNL     1       7.697  -0.979   1.536  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.280  -0.856  -1.561  1.00  0.00           H  
HETATM   62  H18 UNL     1       7.674   0.829  -3.104  1.00  0.00           H  
HETATM   63  H19 UNL     1       5.967  -0.634  -2.569  1.00  0.00           H  
HETATM   64  H20 UNL     1       5.746  -2.064  -0.171  1.00  0.00           H  
HETATM   65  H21 UNL     1       3.325  -1.794   2.183  1.00  0.00           H  
HETATM   66  H22 UNL     1       1.549  -2.698   3.411  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.670  -0.657  -0.059  1.00  0.00           H  
HETATM   68  H24 UNL     1      -5.789   1.357  -0.746  1.00  0.00           H  
HETATM   69  H25 UNL     1      -6.295   1.021   2.424  1.00  0.00           H  
HETATM   70  H26 UNL     1      -7.556   1.024   0.476  1.00  0.00           H  
HETATM   71  H27 UNL     1      -7.072  -1.920   2.078  1.00  0.00           H  
HETATM   72  H28 UNL     1      -6.307  -1.078   4.537  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   43   48
CONECT    3    4
CONECT    4    5   39   49
CONECT    5    6
CONECT    6    7    7   37
CONECT    7    8   16
CONECT    8    9    9   15
CONECT    9   10   50
CONECT   10   11   11   51
CONECT   11   12   13
CONECT   12   52
CONECT   13   14   15   15
CONECT   14   53
CONECT   15   54
CONECT   16   17
CONECT   17   18   18   36
CONECT   18   19   55
CONECT   19   20   33   33
CONECT   20   21
CONECT   21   22   31   56
CONECT   22   23
CONECT   23   24   27   57
CONECT   24   25   25   26
CONECT   26   58
CONECT   27   28   29   59
CONECT   28   60
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   63
CONECT   32   64
CONECT   33   34   65
CONECT   34   35   36   36
CONECT   35   66
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   41   67
CONECT   40   68
CONECT   41   42   43   69
CONECT   42   70
CONECT   43   44   71
CONECT   44   72
END

HMDB0036264
     RDKit          3D
Quercetin 7-glucuronide 3-rhamnoside
 72 76  0  0  0  0  0  0  0  0999 V2000
   -4.9052   -2.9244    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262   -1.7589    2.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -0.8097    2.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -0.2208    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -1.0222    0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.7906    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -0.0941   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.5005   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    0.1838   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3236    0.8425   -3.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    1.8358   -3.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536    2.4678   -4.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.1799   -3.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024    3.1885   -4.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    1.5237   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    0.0807   -1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.3845   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594   -0.1643   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.6521    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352   -0.4533    0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1275    0.2223   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7375    1.3645   -0.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    0.9333    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    1.9866    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6737    1.7761    2.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    3.2228    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495    0.4025    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3580   -0.6316    0.8847 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -0.0378   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    1.0099   -2.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   -0.6160   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -1.9226   -1.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -1.3766    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -1.6023    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -2.3344    2.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3703   -1.1104    0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.3121    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -1.9657    1.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493    0.0531    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616    1.3503    0.1307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227    0.1345    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6423    0.2563    1.1261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4135   -1.1576    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.9130    3.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -2.8796    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -3.0259    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520   -3.9018    2.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -2.1574    3.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387    0.7140    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0294   -0.6026   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    0.5385   -3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600    3.2180   -5.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    3.4417   -4.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.8121   -2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.4142   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4185    0.6350   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    0.0905    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    4.0593    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6047    1.2181    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -0.9792    1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796   -0.8562   -1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    0.8294   -3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670   -0.6341   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -2.0640   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -1.7945    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -2.6982    3.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -0.6572   -0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    1.3569   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    1.0213    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5564    1.0239    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0717   -1.9199    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065   -1.0779    4.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 19 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 37  6  1  0
 15  8  1  0
 36 17  1  0
 31 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  9 50  1  0
 10 51  1  0
 12 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
 43 71  1  0
 44 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₂₇H₂₈O₁₇

Average Molecular Weight

624.501

Monoisotopic Molecular Weight

624.13264947

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H28O17/c1-7-15(31)17(33)20(36)26(40-7)43-23-16(32)14-12(30)5-9(41-27-21(37)18(34)19(35)24(44-27)25(38)39)6-13(14)42-22(23)8-2-3-10(28)11(29)4-8/h2-7,15,17-21,24,26-31,33-37H,1H3,(H,38,39)

InChI Key

WKPJKGBJWOCOIM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
O-glucuronide
1-o-glucuronide
Tetracarboxylic acid or derivatives
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Pyran
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organoheterocyclic compound
Aldehyde
Organooxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0036264)

Organ

Liver (HMDB: HMDB0036264)
Kidney (HMDB: HMDB0036264)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036264)

Cellular substructure

Extracellular (HMDB: HMDB0036264)
Cytoplasm (HMDB: HMDB0036264)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036264)

Source

Endogenous

Endogenous (HMDB: HMDB0036264)

Plant

Plant (HMDB: HMDB0036264)

Exogenous

Food

Food (HMDB: HMDB0036264)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0036264)

Process

Not Available

Role

Biological role

Waste product (HMDB: HMDB0036264)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.39 g/L	ALOGPS
logP	0.5	ALOGPS
logP	-1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.74 m³·mol⁻¹	ChemAxon
Polarizability	58.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.373	31661259
DarkChem	[M-H]-	229.225	31661259
DeepCCS	[M+H]+	225.421	30932474
DeepCCS	[M-H]-	223.596	30932474
DeepCCS	[M-2H]-	256.837	30932474
DeepCCS	[M+Na]+	231.033	30932474
AllCCS	[M+H]+	232.6	32859911
AllCCS	[M+H-H2O]+	231.4	32859911
AllCCS	[M+NH4]+	233.6	32859911
AllCCS	[M+Na]+	233.9	32859911
AllCCS	[M-H]-	229.9	32859911
AllCCS	[M+Na-2H]-	232.0	32859911
AllCCS	[M+HCOO]-	234.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 7-glucuronide 3-rhamnoside	CC1OC(OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6013.2	Standard polar	33892256
Quercetin 7-glucuronide 3-rhamnoside	CC1OC(OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5256.3	Standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside	CC1OC(OC2=C(OC3=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	5744.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #1	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5545.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #10	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5551.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #2	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5555.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #3	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5562.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #4	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5503.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #5	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5546.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #6	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5575.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #7	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5587.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #8	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5555.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TMS,isomer #9	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5547.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #1	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5425.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #10	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5427.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #11	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5402.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #12	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5434.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #13	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5489.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #14	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5430.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #15	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5454.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #16	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5430.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #17	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5456.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #18	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5455.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #19	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5438.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #2	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5404.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #20	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5460.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #21	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5457.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #22	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5470.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #23	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5451.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #24	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5474.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #25	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5412.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #26	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5391.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #27	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5419.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #28	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5423.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #29	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5407.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #3	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5444.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #30	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5423.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #31	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5419.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #32	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5395.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #33	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5435.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #34	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5411.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #35	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5442.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #36	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5415.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #37	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5413.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #38	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5377.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #39	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5420.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #4	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5466.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #40	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5432.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #41	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5402.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #42	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5441.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #43	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5468.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #44	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5455.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #45	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5463.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #5	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5467.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #6	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5427.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #7	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5446.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #8	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5429.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TMS,isomer #9	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5450.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #1	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5276.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #10	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5236.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #100	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5284.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #101	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5246.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #102	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5246.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #103	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5184.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #104	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5257.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #105	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5213.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #106	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5151.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #107	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5222.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #108	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5293.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #109	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5289.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #11	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5255.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #110	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5277.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #111	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5284.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #112	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5232.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #113	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5295.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #114	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5257.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #115	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5245.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #116	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5231.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #117	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5287.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #118	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5276.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #119	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5260.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #12	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5202.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #120	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5331.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #13	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5251.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #14	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5199.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #15	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5262.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #16	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5327.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #17	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5365.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #18	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5299.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #19	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5314.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #2	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5284.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #20	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5283.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #21	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5323.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #22	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5381.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #23	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5287.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #24	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5305.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #25	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5273.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #26	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5321.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #27	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5303.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #28	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5314.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #29	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5285.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #3	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5264.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #30	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5329.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #31	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5283.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #32	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5248.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #33	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5299.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #34	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5317.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #35	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5299.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #36	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5294.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #37	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5260.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #38	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5243.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #39	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5318.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #4	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5283.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #40	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5215.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #41	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5264.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #42	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5211.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #43	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5275.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #44	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5216.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #45	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5293.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #46	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5182.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #47	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5234.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #48	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5179.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #49	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5246.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #5	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5233.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #50	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5350.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #51	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5272.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #52	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5292.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #53	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5257.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #54	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5304.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #55	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5338.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #56	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5360.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #57	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5327.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #58	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5372.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #59	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5278.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #6	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5278.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #60	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5236.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #61	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5293.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #62	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5313.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #63	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5299.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #64	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5291.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #65	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5312.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #66	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5301.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #67	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5281.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #68	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5310.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #69	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5266.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #7	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5229.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #70	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5324.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #71	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5278.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #72	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5251.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #73	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5285.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #74	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5236.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #75	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5299.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #76	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5317.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #77	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5333.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #78	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5299.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #79	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5343.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #8	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5288.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #80	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5318.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #81	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5279.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #82	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5333.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #83	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5346.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #84	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5326.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #85	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5321.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #86	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5260.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #87	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5223.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #88	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5259.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #89	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5207.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #9	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5258.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #90	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5269.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #91	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5196.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #92	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5233.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #93	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5177.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #94	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5240.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #95	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5268.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #96	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5231.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #97	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5279.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #98	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5293.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,3TMS,isomer #99	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5284.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #1	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5776.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #10	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5791.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #2	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5791.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #3	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5792.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #4	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5733.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #5	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5735.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #6	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5761.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #7	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5777.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #8	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5786.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,1TBDMS,isomer #9	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5773.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #1	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5790.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #10	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5807.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #11	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5775.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #12	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5797.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #13	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5841.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #14	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5793.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #15	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5805.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #16	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5781.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #17	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5820.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #18	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5820.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #19	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5791.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #2	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5758.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #20	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5815.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #21	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5814.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #22	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5829.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #23	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5807.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #24	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5843.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #25	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5785.0	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #26	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5757.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #27	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5781.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #28	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5787.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #29	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5765.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #3	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5801.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #30	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5798.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #31	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5806.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #32	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5772.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #33	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5790.3	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #34	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5770.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #35	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5807.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #36	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5776.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #37	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5761.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #38	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5736.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #39	CC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5779.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #4	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O	5811.5	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #40	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5793.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #41	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5772.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #42	CC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5812.7	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #43	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5812.6	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #44	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5811.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #45	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5814.8	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #5	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5825.1	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #6	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5782.4	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #7	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5801.2	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #8	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5779.9	Semi standard non polar	33892256
Quercetin 7-glucuronide 3-rhamnoside,2TBDMS,isomer #9	CC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(OC4OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5815.5	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 7-glucuronide 3-rhamnoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9500166000-6d2131ff4e6d2252371d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	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 7-glucuronide 3-rhamnoside 10V, Positive-QTOF	splash10-057j-0101904000-73ca3c62e90517207832	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 20V, Positive-QTOF	splash10-0udi-0219700000-de0f5e86e6fd07501515	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 40V, Positive-QTOF	splash10-0udi-1339100000-f9fba1af74b5db0a885e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 10V, Negative-QTOF	splash10-00fr-2302937000-9d3bc60c41feb77c9d36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 20V, Negative-QTOF	splash10-01rt-1322911000-1b22378e1ff063e96194	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 40V, Negative-QTOF	splash10-01pn-9758800000-fdad4e0c1c96ba89baa2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 10V, Positive-QTOF	splash10-002b-0000904000-18e357fbefc80ddd1f19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 20V, Positive-QTOF	splash10-0002-0000901000-1d98a27b6dc65d977a05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 40V, Positive-QTOF	splash10-0002-0000900000-6cdaf2bc31caca882f1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 10V, Negative-QTOF	splash10-00di-0000009000-a4e902ace1d7f81332e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 20V, Negative-QTOF	splash10-00dj-0000509000-d20d695f8e2f348aae69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 7-glucuronide 3-rhamnoside 40V, Negative-QTOF	splash10-0002-0000901000-da73e12fa24175673391	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	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

FDB015129

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

131751924

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Quercetin 7-glucuronide 3-rhamnoside (HMDB0036264)

MOL for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

3D MOL for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

3D SDF for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

3D-SDF for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

PDB for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

3D PDB for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

SMILES for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

INCHI for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

Structure for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

3D Structure for HMDB0036264 (Quercetin 7-glucuronide 3-rhamnoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra