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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 05:06:25 UTC

Update Date

2021-09-22 05:06:25 UTC

HMDB ID

HMDB0301686

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Quercetin 3-O-xylosyl-glucuronide

Description

Quercetin 3-o-xylosyl-glucuronide is a member of the class of compounds known as flavonoid-3-o-glucuronides. Flavonoid-3-o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Quercetin 3-o-xylosyl-glucuronide is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-xylosyl-glucuronide can be found in a number of food items such as summer grape, common grape, rubus (blackberry, raspberry), and highbush blueberry, which makes quercetin 3-o-xylosyl-glucuronide a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241223292D          

 43 47  0  0  0  0            999 V2000
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 42 43  1  0  0  0  0
M  END

HMDB0301686
     RDKit          3D
Quercetin 3-O-xylosyl-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241223292D          

 43 47  0  0  0  0            999 V2000
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   -6.6966   -4.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8716   -4.2290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6166   -3.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3866   -4.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1815   -4.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3492   -3.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 28 18  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 39 33  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301686

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC(=O)[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1

> <INCHI_KEY>
DKHSNOLJPXJJMD-GQDNDFQBSA-N

> <FORMULA>
C26H26O17

> <MOLECULAR_WEIGHT>
610.4744

> <EXACT_MASS>
610.116999406

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
54.987435701959896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-1.4622939093333327

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451071101552971

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433959692688544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868351807093944

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
135.61159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301686
     RDKit          3D
Quercetin 3-O-xylosyl-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.3039   -1.4110   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.4494   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -0.6826   -0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -1.9184   -0.8691 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6372   -2.3256    0.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419   -3.2952   -0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7580   -3.2857    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152   -2.0572    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788   -3.0765   -1.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3529   -2.8587   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -1.8270   -1.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8411   -1.8354   -3.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.8612   -0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0242    0.8211   -0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.9055   -0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5184    1.6613    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    1.5806    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    0.3833    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -0.9161    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.2278    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -2.4918    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -3.5384    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -4.8258    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -3.2697   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616   -4.3262   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -2.0032   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    0.4125    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531    1.5180    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    1.4996    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036    2.6507    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1024    2.5624    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0653    3.8661    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    3.9347    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    5.1383    0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    2.7564    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    2.7995    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    3.8775    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    3.1392   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5779    3.5380   -1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    2.9082    0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2850    3.5108    1.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.3970    0.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9236    1.1385    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -2.6589   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -4.3334    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4281   -4.1292    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -3.4341    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -2.1916    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177   -3.8845   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -1.8861   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -0.9627   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -2.7431   -3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    1.5945   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    2.1317   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.4557    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -2.6873    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -5.0041    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -5.2622   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524   -1.8193   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4238    0.5552    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5738    2.4757    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6336    4.7749    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759    6.0339    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    3.9560    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    3.0125   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    3.3115    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    4.4360    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    0.9713    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    1.9602    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 18 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 15 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  4  1  0
 42 13  1  0
 36 17  1  0
 26 19  1  0
 35 28  1  0
  4 44  1  6
  6 45  1  6
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 11 51  1  1
 12 52  1  0
 13 53  1  6
 15 54  1  6
 20 55  1  0
 21 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 34 63  1  0
 38 64  1  1
 39 65  1  0
 40 66  1  6
 41 67  1  0
 42 68  1  1
 43 69  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.687   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.021   2.516   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.021   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.687   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.353   0.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.353   2.516   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.020   3.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.020   0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.686   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.686   2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.352   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.019   5.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.352   4.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.019   2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685   3.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.685   4.826   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.020  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.352   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -14.354   3.286   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.687  -1.334   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.019   7.136   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.351   5.596   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.686  -2.104   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.686  -3.644   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.352  -4.414   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.019  -3.644   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.019  -2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.352  -1.334   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.685  -1.334   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.685  -4.414   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.352  -5.954   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.020  -4.414   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.020  -5.954   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.353  -3.644   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -11.730  -5.524   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -12.976  -6.430   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.500  -7.894   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.960  -7.894   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.484  -6.430   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.055  -9.140   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -13.405  -9.140   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.441  -5.954   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -15.585  -6.984   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   21                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   22                                                  
CONECT   17    8                                                            
CONECT   18    9   28                                                       
CONECT   19    2                                                            
CONECT   20    4                                                            
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   18   27   23                                                  
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24   33   34                                                  
CONECT   33   32   39                                                       
CONECT   34   32                                                            
CONECT   35   36   39                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   33   38   35                                                  
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0301686
HETATM    1  O1  UNL     1       1.304  -1.411  -1.266  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.017  -0.449  -0.882  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.363  -0.683  -0.679  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.016  -1.918  -0.869  1.00  0.00           C  
HETATM    5  O3  UNL     1       4.637  -2.326   0.325  1.00  0.00           O  
HETATM    6  C3  UNL     1       5.542  -3.295  -0.021  1.00  0.00           C  
HETATM    7  C4  UNL     1       6.758  -3.286   0.915  1.00  0.00           C  
HETATM    8  O4  UNL     1       7.415  -2.057   0.870  1.00  0.00           O  
HETATM    9  C5  UNL     1       5.979  -3.076  -1.426  1.00  0.00           C  
HETATM   10  O5  UNL     1       7.353  -2.859  -1.538  1.00  0.00           O  
HETATM   11  C6  UNL     1       5.195  -1.827  -1.805  1.00  0.00           C  
HETATM   12  O6  UNL     1       4.841  -1.835  -3.135  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.376   0.861  -0.670  1.00  0.00           C  
HETATM   14  O7  UNL     1       0.024   0.821  -0.880  1.00  0.00           O  
HETATM   15  C8  UNL     1      -0.689   1.906  -0.442  1.00  0.00           C  
HETATM   16  O8  UNL     1      -1.518   1.661   0.679  1.00  0.00           O  
HETATM   17  C9  UNL     1      -2.904   1.581   0.613  1.00  0.00           C  
HETATM   18  C10 UNL     1      -3.529   0.383   0.504  1.00  0.00           C  
HETATM   19  C11 UNL     1      -2.882  -0.916   0.465  1.00  0.00           C  
HETATM   20  C12 UNL     1      -1.606  -1.228   0.807  1.00  0.00           C  
HETATM   21  C13 UNL     1      -1.049  -2.492   0.701  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.802  -3.538   0.223  1.00  0.00           C  
HETATM   23  O9  UNL     1      -1.274  -4.826   0.104  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.106  -3.270  -0.136  1.00  0.00           C  
HETATM   25  O10 UNL     1      -3.862  -4.326  -0.617  1.00  0.00           O  
HETATM   26  C16 UNL     1      -3.629  -2.003  -0.019  1.00  0.00           C  
HETATM   27  O11 UNL     1      -4.876   0.412   0.428  1.00  0.00           O  
HETATM   28  C17 UNL     1      -5.553   1.518   0.460  1.00  0.00           C  
HETATM   29  C18 UNL     1      -6.944   1.500   0.380  1.00  0.00           C  
HETATM   30  C19 UNL     1      -7.704   2.651   0.412  1.00  0.00           C  
HETATM   31  O12 UNL     1      -9.102   2.562   0.327  1.00  0.00           O  
HETATM   32  C20 UNL     1      -7.065   3.866   0.527  1.00  0.00           C  
HETATM   33  C21 UNL     1      -5.699   3.935   0.609  1.00  0.00           C  
HETATM   34  O13 UNL     1      -5.030   5.138   0.725  1.00  0.00           O  
HETATM   35  C22 UNL     1      -4.968   2.756   0.573  1.00  0.00           C  
HETATM   36  C23 UNL     1      -3.606   2.800   0.653  1.00  0.00           C  
HETATM   37  O14 UNL     1      -2.971   3.878   0.760  1.00  0.00           O  
HETATM   38  C24 UNL     1       0.174   3.139  -0.308  1.00  0.00           C  
HETATM   39  O15 UNL     1       0.578   3.538  -1.587  1.00  0.00           O  
HETATM   40  C25 UNL     1       1.367   2.908   0.589  1.00  0.00           C  
HETATM   41  O16 UNL     1       1.285   3.511   1.816  1.00  0.00           O  
HETATM   42  C26 UNL     1       1.633   1.397   0.719  1.00  0.00           C  
HETATM   43  O17 UNL     1       2.924   1.138   1.136  1.00  0.00           O  
HETATM   44  H1  UNL     1       3.297  -2.659  -1.226  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.125  -4.333   0.094  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.428  -4.129   0.654  1.00  0.00           H  
HETATM   47  H4  UNL     1       6.431  -3.434   1.965  1.00  0.00           H  
HETATM   48  H5  UNL     1       8.410  -2.192   0.877  1.00  0.00           H  
HETATM   49  H6  UNL     1       5.718  -3.885  -2.124  1.00  0.00           H  
HETATM   50  H7  UNL     1       7.524  -1.886  -1.549  1.00  0.00           H  
HETATM   51  H8  UNL     1       5.846  -0.963  -1.547  1.00  0.00           H  
HETATM   52  H9  UNL     1       4.919  -2.743  -3.477  1.00  0.00           H  
HETATM   53  H10 UNL     1       1.890   1.594  -1.369  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.413   2.132  -1.287  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.981  -0.456   1.213  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.016  -2.687   0.991  1.00  0.00           H  
HETATM   57  H14 UNL     1      -0.332  -5.004   0.372  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.500  -5.262  -0.710  1.00  0.00           H  
HETATM   59  H16 UNL     1      -4.652  -1.819  -0.310  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.424   0.555   0.291  1.00  0.00           H  
HETATM   61  H18 UNL     1      -9.574   2.476   1.232  1.00  0.00           H  
HETATM   62  H19 UNL     1      -7.634   4.775   0.556  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.476   6.034   0.761  1.00  0.00           H  
HETATM   64  H21 UNL     1      -0.418   3.956   0.112  1.00  0.00           H  
HETATM   65  H22 UNL     1       0.138   3.013  -2.301  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.255   3.312   0.061  1.00  0.00           H  
HETATM   67  H24 UNL     1       1.673   4.436   1.852  1.00  0.00           H  
HETATM   68  H25 UNL     1       0.894   0.971   1.422  1.00  0.00           H  
HETATM   69  H26 UNL     1       3.458   1.960   1.315  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4
CONECT    4    5   11   44
CONECT    5    6
CONECT    6    7    9   45
CONECT    7    8   46   47
CONECT    8   48
CONECT    9   10   11   49
CONECT   10   50
CONECT   11   12   51
CONECT   12   52
CONECT   13   14   42   53
CONECT   14   15
CONECT   15   16   38   54
CONECT   16   17
CONECT   17   18   18   36
CONECT   18   19   27
CONECT   19   20   20   26
CONECT   20   21   55
CONECT   21   22   22   56
CONECT   22   23   24
CONECT   23   57
CONECT   24   25   26   26
CONECT   25   58
CONECT   26   59
CONECT   27   28
CONECT   28   29   29   35
CONECT   29   30   60
CONECT   30   31   32   32
CONECT   31   61
CONECT   32   33   62
CONECT   33   34   35   35
CONECT   34   63
CONECT   35   36
CONECT   36   37   37
CONECT   38   39   40   64
CONECT   39   65
CONECT   40   41   42   66
CONECT   41   67
CONECT   42   43   68
CONECT   43   69
END

HMDB0301686
     RDKit          3D
Quercetin 3-O-xylosyl-glucuronide
 69 73  0  0  0  0  0  0  0  0999 V2000
    1.3039   -1.4110   -1.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.4494   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632   -0.6826   -0.6786 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -1.9184   -0.8691 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6372   -2.3256    0.3253 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419   -3.2952   -0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7580   -3.2857    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152   -2.0572    0.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9788   -3.0765   -1.4260 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3529   -2.8587   -1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -1.8270   -1.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8411   -1.8354   -3.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    0.8612   -0.6704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0242    0.8211   -0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.9055   -0.4417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5184    1.6613    0.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036    1.5806    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    0.3833    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819   -0.9161    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.2278    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -2.4918    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -3.5384    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -4.8258    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -3.2697   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616   -4.3262   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -2.0032   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    0.4125    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5531    1.5180    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    1.4996    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036    2.6507    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1024    2.5624    0.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0653    3.8661    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6994    3.9347    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    5.1383    0.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    2.7564    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061    2.7995    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    3.8775    0.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    3.1392   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5779    3.5380   -1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670    2.9082    0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2850    3.5108    1.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.3970    0.7193 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9236    1.1385    1.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -2.6589   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -4.3334    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4281   -4.1292    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -3.4341    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -2.1916    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177   -3.8845   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -1.8861   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -0.9627   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194   -2.7431   -3.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    1.5945   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4127    2.1317   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.4557    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163   -2.6873    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -5.0041    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -5.2622   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524   -1.8193   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4238    0.5552    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5738    2.4757    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6336    4.7749    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759    6.0339    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    3.9560    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    3.0125   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    3.3115    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725    4.4360    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    0.9713    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    1.9602    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 18 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
 15 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 11  4  1  0
 42 13  1  0
 36 17  1  0
 26 19  1  0
 35 28  1  0
  4 44  1  6
  6 45  1  6
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  6
 10 50  1  0
 11 51  1  1
 12 52  1  0
 13 53  1  6
 15 54  1  6
 20 55  1  0
 21 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 34 63  1  0
 38 64  1  1
 39 65  1  0
 40 66  1  6
 41 67  1  0
 42 68  1  1
 43 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3R,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₂₆H₂₆O₁₇

Average Molecular Weight

610.4744

Monoisotopic Molecular Weight

610.116999406

IUPAC Name

(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

Traditional Name

(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

CAS Registry Number

117-39-5

SMILES

OC[C@H]1O[C@@H](OC(=O)[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5,13,15,17-20,23,25-32,34-37H,6H2/t13-,15+,17+,18+,19-,20-,23+,25+,26-/m1/s1

InChI Key

DKHSNOLJPXJJMD-GQDNDFQBSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glucuronides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Highbush blueberry (FooDB: FOOD00191)
Summer grape (FooDB: FOOD00227)
Blackberry (FooDB: FOOD00906)

Process

Not Available

Role

Not Available

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
logP	0.33	ALOGPS
logP	-1.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.61 m³·mol⁻¹	ChemAxon
Polarizability	54.99 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
AllCCS	[M+H]+	229.216	32859911
AllCCS	[M+H-H2O]+	227.943	32859911
AllCCS	[M+Na]+	230.681	32859911
AllCCS	[M+NH4]+	230.359	32859911
AllCCS	[M-H]-	226.331	32859911
AllCCS	[M+Na-2H]-	228.24	32859911
AllCCS	[M+HCOO]-	230.477	32859911
DeepCCS	[M+H]+	223.419	30932474
DeepCCS	[M-H]-	221.024	30932474
DeepCCS	[M-2H]-	254.709	30932474
DeepCCS	[M+Na]+	229.373	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-O-xylosyl-glucuronide,2TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5161.9	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,2TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4553.7	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,2TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	8094.3	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5027.8	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4412.9	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #102	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	7272.7	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #105	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5050.7	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #105	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4424.4	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #105	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	7322.2	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #109	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5002.4	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #109	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4426.2	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #109	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	7293.5	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4996.3	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4413.3	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	7386.5	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #97	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5015.4	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #97	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4411.4	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,3TMS,isomer #97	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	7246.9	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #142	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4904.6	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #142	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4298.7	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #142	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	6802.4	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #146	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4922.3	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #146	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4308.1	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #146	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	6840.8	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #151	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4884.0	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #151	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4321.3	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #151	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	6825.4	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #152	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4922.7	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #152	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4296.6	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #152	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	6816.6	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #182	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4947.6	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #182	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4292.8	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #182	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	6717.6	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #188	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4965.6	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #188	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4302.3	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #188	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	6753.2	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #194	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4928.2	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #194	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4316.7	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #194	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	6742.0	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #196	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4966.2	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #196	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4302.4	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #196	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6802.1	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #200	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4918.1	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #200	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4322.3	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #200	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H]4O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6721.7	Standard polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #203	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4937.9	Semi standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #203	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4334.5	Standard non polar	33892256
Quercetin 3-O-xylosyl-glucuronide,4TMS,isomer #203	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H]4O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6759.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 10V, Positive-QTOF	splash10-0w29-0727921000-c1b0bc0227c6ab2c2564	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 20V, Positive-QTOF	splash10-0udi-0349300000-2d9659c7de1ee411abb0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 40V, Positive-QTOF	splash10-0udr-4934000000-37daab072abd1aa2d157	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 10V, Negative-QTOF	splash10-0a4i-4615923000-1ba6a9f455fea8ff188c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 20V, Negative-QTOF	splash10-0f89-1915200000-352b00a3ed3f87f83806	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 40V, Negative-QTOF	splash10-0udi-2934000000-647866abc281e009665c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 10V, Positive-QTOF	splash10-0udi-0009002000-907f0782a1021fcacf74	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 20V, Positive-QTOF	splash10-0xr0-0009009000-158c37ca16eb0fd5e07f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 10V, Negative-QTOF	splash10-0a4i-0000009000-c713671591f16b81e553	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 20V, Negative-QTOF	splash10-0pb9-0005009000-5fd38f8ac1f9ff8ae2b3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-O-xylosyl-glucuronide 40V, Negative-QTOF	splash10-0udi-0019001000-e8062b522a82c4c1603e	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB000154

KNApSAcK ID

Not Available

Chemspider ID

59696162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Quercetin 3-O-xylosyl-glucuronide (HMDB0301686)

MOL for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

3D MOL for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

3D SDF for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

3D-SDF for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

PDB for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

3D PDB for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

SMILES for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

INCHI for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

Structure for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

3D Structure for HMDB0301686 (Quercetin 3-O-xylosyl-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra