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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:04:10 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041387

Secondary Accession Numbers

HMDB41387

Metabolite Identification

Common Name

Quercetin 3-(2-caffeoylglucuronoside)

Description

Quercetin 3-(2-caffeoylglucuronoside) belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position. Based on a literature review very few articles have been published on Quercetin 3-(2-caffeoylglucuronoside).

Structure

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


  Mrv0541 05061312382D          

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 46 30  1  0  0  0  0
M  END

HMDB0041387
     RDKit          3D
Quercetin 3-(2-caffeoylglucuronoside)
 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061312382D          

 46 50  0  0  0  0            999 V2000
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    4.2868   -2.4750    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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20  6  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 13  1  0  0  0  0
 32 14  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 37 20  2  0  0  0  0
 38 22  2  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41 29  2  0  0  0  0
 42 29  1  0  0  0  0
 43 19  1  0  0  0  0
 43 25  1  0  0  0  0
 44 20  1  0  0  0  0
 44 28  1  0  0  0  0
 45 26  1  0  0  0  0
 45 30  1  0  0  0  0
 46 27  1  0  0  0  0
 46 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041387

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O16/c31-13-9-18(36)21-19(10-13)43-25(12-3-5-15(33)17(35)8-12)26(22(21)38)45-30-28(24(40)23(39)27(46-30)29(41)42)44-20(37)6-2-11-1-4-14(32)16(34)7-11/h1-10,23-24,27-28,30-36,39-40H,(H,41,42)/b6-2+

> <INCHI_KEY>
OWFPENLVOZPLQP-QHHAFSJGSA-N

> <FORMULA>
C30H24O16

> <MOLECULAR_WEIGHT>
640.502

> <EXACT_MASS>
640.10643472

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
60.028118988428766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.602199316666667

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.433317957643248

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7335821524469592

> <JCHEM_PKA_STRONGEST_BASIC>
-5.196081204934921

> <JCHEM_POLAR_SURFACE_AREA>
270.2

> <JCHEM_REFRACTIVITY>
152.67240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041387
     RDKit          3D
Quercetin 3-(2-caffeoylglucuronoside)
 70 74  0  0  0  0  0  0  0  0999 V2000
    1.9361    2.1709    1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.3614    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    1.7655    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    0.9782   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    1.3200   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.3904   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    0.6697   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184    1.8861   -3.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418    2.1945   -4.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    2.8327   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681    4.0983   -2.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    2.5332   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.1418    0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.2558    1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.8338    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -0.4609    1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -0.5511    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.4485    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    1.7744    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    2.6487   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    3.9447   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    4.4748    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    5.7874   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    3.6444    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    4.1779    1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    2.3157    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024    0.2117   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069   -0.9250   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858   -1.1126   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -2.3187   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1791   -2.4624   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5357   -3.4133   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393   -3.2420    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -4.3339    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -2.0094    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -1.8033    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.7031    1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -2.2472    1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.7848    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -4.2447    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -4.9759    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -4.9165    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -2.3975    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -1.9522    1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -1.2612    2.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.7982    3.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    2.7512    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.0140   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.5773   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987   -0.0777   -4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    1.4841   -5.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014    4.3427   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    3.2942   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    0.5957    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.8721    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888    2.2379   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    4.6017   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    6.2168    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    3.5739    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.7335    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507   -0.2392   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0577   -2.2632   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -4.3558   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -4.4852    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.3842   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -5.8753    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -3.2487    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -2.7472    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.8143    3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.6448    4.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  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
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 12  5  1  0
 45 14  1  0
 36 17  1  0
 26 19  1  0
 35 28  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 39 65  1  0
 42 66  1  0
 43 67  1  0
 44 68  1  0
 45 69  1  0
 46 70  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      14.671  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   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      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    4   11                                                       
CONECT    2    6   11                                                       
CONECT    3    5   12                                                       
CONECT    4    1   14                                                       
CONECT    5    3   15                                                       
CONECT    6    2   20                                                       
CONECT    7   11   16                                                       
CONECT    8   12   17                                                       
CONECT    9   13   18                                                       
CONECT   10   13   19                                                       
CONECT   11    1    2    7                                                  
CONECT   12    3    8   25                                                  
CONECT   13    9   10   31                                                  
CONECT   14    4   16   32                                                  
CONECT   15    5   17   33                                                  
CONECT   16    7   14   34                                                  
CONECT   17    8   15   35                                                  
CONECT   18    9   21   36                                                  
CONECT   19   10   21   43                                                  
CONECT   20    6   37   44                                                  
CONECT   21   18   19   22                                                  
CONECT   22   21   26   38                                                  
CONECT   23   24   27   39                                                  
CONECT   24   23   28   40                                                  
CONECT   25   12   26   43                                                  
CONECT   26   22   25   45                                                  
CONECT   27   23   29   46                                                  
CONECT   28   24   30   44                                                  
CONECT   29   27   41   42                                                  
CONECT   30   28   45   46                                                  
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   20                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   29                                                            
CONECT   42   29                                                            
CONECT   43   19   25                                                       
CONECT   44   20   28                                                       
CONECT   45   26   30                                                       
CONECT   46   27   30                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0041387
HETATM    1  O1  UNL     1       1.936   2.171   1.795  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.330   1.361   0.924  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.395   1.766   0.008  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.861   0.978  -0.932  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.913   1.320  -1.869  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.295   0.390  -2.805  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.303   0.670  -3.731  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.918   1.886  -3.706  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.942   2.194  -4.633  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.556   2.833  -2.782  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.168   4.098  -2.725  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.558   2.533  -1.879  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.718   0.142   0.902  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.688  -0.256   1.776  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.495  -0.834   1.157  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.736  -0.461   1.774  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.909  -0.551   1.056  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.449   0.448   0.355  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.873   1.774   0.272  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.347   2.649  -0.722  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.927   3.945  -0.855  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.989   4.475   0.006  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.557   5.787  -0.122  1.00  0.00           O  
HETATM   24  C18 UNL     1      -1.507   3.644   0.990  1.00  0.00           C  
HETATM   25  O7  UNL     1      -0.563   4.178   1.861  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.947   2.316   1.113  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.602   0.212  -0.320  1.00  0.00           O  
HETATM   28  C20 UNL     1      -5.207  -0.925  -0.319  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.386  -1.113  -1.028  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.998  -2.319  -1.008  1.00  0.00           C  
HETATM   31  O9  UNL     1      -8.179  -2.462  -1.734  1.00  0.00           O  
HETATM   32  C23 UNL     1      -6.536  -3.413  -0.321  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.339  -3.242   0.405  1.00  0.00           C  
HETATM   34  O10 UNL     1      -4.909  -4.334   1.070  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.704  -2.009   0.391  1.00  0.00           C  
HETATM   36  C26 UNL     1      -3.539  -1.803   1.082  1.00  0.00           C  
HETATM   37  O11 UNL     1      -3.021  -2.703   1.737  1.00  0.00           O  
HETATM   38  O12 UNL     1      -0.438  -2.247   1.468  1.00  0.00           O  
HETATM   39  C27 UNL     1       0.732  -2.785   0.920  1.00  0.00           C  
HETATM   40  C28 UNL     1       0.617  -4.245   0.897  1.00  0.00           C  
HETATM   41  O13 UNL     1       1.543  -4.976   0.446  1.00  0.00           O  
HETATM   42  O14 UNL     1      -0.514  -4.917   1.367  1.00  0.00           O  
HETATM   43  C29 UNL     1       1.872  -2.398   1.835  1.00  0.00           C  
HETATM   44  O15 UNL     1       2.951  -1.952   1.070  1.00  0.00           O  
HETATM   45  C30 UNL     1       1.366  -1.261   2.726  1.00  0.00           C  
HETATM   46  O16 UNL     1       0.365  -1.798   3.524  1.00  0.00           O  
HETATM   47  H1  UNL     1       3.821   2.751   0.104  1.00  0.00           H  
HETATM   48  H2  UNL     1       3.404  -0.014  -0.997  1.00  0.00           H  
HETATM   49  H3  UNL     1       4.838  -0.577  -2.861  1.00  0.00           H  
HETATM   50  H4  UNL     1       6.599  -0.078  -4.468  1.00  0.00           H  
HETATM   51  H5  UNL     1       8.190   1.484  -5.301  1.00  0.00           H  
HETATM   52  H6  UNL     1       7.901   4.343  -3.379  1.00  0.00           H  
HETATM   53  H7  UNL     1       5.282   3.294  -1.150  1.00  0.00           H  
HETATM   54  H8  UNL     1       0.446   0.596   2.430  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.563  -0.872   0.056  1.00  0.00           H  
HETATM   56  H10 UNL     1      -4.089   2.238  -1.410  1.00  0.00           H  
HETATM   57  H11 UNL     1      -3.304   4.602  -1.629  1.00  0.00           H  
HETATM   58  H12 UNL     1      -0.879   6.217   0.478  1.00  0.00           H  
HETATM   59  H13 UNL     1      -0.224   3.574   2.595  1.00  0.00           H  
HETATM   60  H14 UNL     1      -1.549   1.733   1.902  1.00  0.00           H  
HETATM   61  H15 UNL     1      -6.751  -0.239  -1.573  1.00  0.00           H  
HETATM   62  H16 UNL     1      -9.058  -2.263  -1.271  1.00  0.00           H  
HETATM   63  H17 UNL     1      -7.051  -4.356  -0.330  1.00  0.00           H  
HETATM   64  H18 UNL     1      -4.142  -4.485   1.629  1.00  0.00           H  
HETATM   65  H19 UNL     1       0.897  -2.384  -0.119  1.00  0.00           H  
HETATM   66  H20 UNL     1      -0.454  -5.875   1.736  1.00  0.00           H  
HETATM   67  H21 UNL     1       2.136  -3.249   2.460  1.00  0.00           H  
HETATM   68  H22 UNL     1       3.524  -2.747   0.864  1.00  0.00           H  
HETATM   69  H23 UNL     1       2.194  -0.814   3.284  1.00  0.00           H  
HETATM   70  H24 UNL     1       0.475  -1.645   4.484  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   47
CONECT    4    5   48
CONECT    5    6    6   12
CONECT    6    7   49
CONECT    7    8    8   50
CONECT    8    9   10
CONECT    9   51
CONECT   10   11   12   12
CONECT   11   52
CONECT   12   53
CONECT   13   14
CONECT   14   15   45   54
CONECT   15   16   38   55
CONECT   16   17
CONECT   17   18   18   36
CONECT   18   19   27
CONECT   19   20   20   26
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   23   24
CONECT   23   58
CONECT   24   25   26   26
CONECT   25   59
CONECT   26   60
CONECT   27   28
CONECT   28   29   29   35
CONECT   29   30   61
CONECT   30   31   32   32
CONECT   31   62
CONECT   32   33   63
CONECT   33   34   35   35
CONECT   34   64
CONECT   35   36
CONECT   36   37   37
CONECT   38   39
CONECT   39   40   43   65
CONECT   40   41   41   42
CONECT   42   66
CONECT   43   44   45   67
CONECT   44   68
CONECT   45   46   69
CONECT   46   70
END

HMDB0041387
     RDKit          3D
Quercetin 3-(2-caffeoylglucuronoside)
 70 74  0  0  0  0  0  0  0  0999 V2000
    1.9361    2.1709    1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    1.3614    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    1.7655    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8612    0.9782   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    1.3200   -1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    0.3904   -2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    0.6697   -3.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184    1.8861   -3.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418    2.1945   -4.6328 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5556    2.8327   -2.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681    4.0983   -2.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    2.5332   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.1418    0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -0.2558    1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.8338    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362   -0.4609    1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -0.5511    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.4485    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    1.7744    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    2.6487   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    3.9447   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    4.4748    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    5.7874   -0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    3.6444    0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    4.1779    1.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    2.3157    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024    0.2117   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2069   -0.9250   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3858   -1.1126   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -2.3187   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1791   -2.4624   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5357   -3.4133   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393   -3.2420    0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -4.3339    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7044   -2.0094    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -1.8033    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.7031    1.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -2.2472    1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.7848    0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -4.2447    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -4.9759    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -4.9165    1.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -2.3975    1.8350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -1.9522    1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -1.2612    2.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.7982    3.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8208    2.7512    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.0140   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.5773   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5987   -0.0777   -4.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    1.4841   -5.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014    4.3427   -3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    3.2942   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    0.5957    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.8721    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888    2.2379   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036    4.6017   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    6.2168    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    3.5739    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    1.7335    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507   -0.2392   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0577   -2.2632   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0508   -4.3558   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1418   -4.4852    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.3842   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -5.8753    1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -3.2487    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5237   -2.7472    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.8143    3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.6448    4.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  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
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 12  5  1  0
 45 14  1  0
 36 17  1  0
 26 19  1  0
 35 28  1  0
  3 47  1  0
  4 48  1  0
  6 49  1  0
  7 50  1  0
  9 51  1  0
 11 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 25 59  1  0
 26 60  1  0
 29 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 39 65  1  0
 42 66  1  0
 43 67  1  0
 44 68  1  0
 45 69  1  0
 46 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₃₀H₂₄O₁₆

Average Molecular Weight

640.502

Monoisotopic Molecular Weight

640.10643472

IUPAC Name

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

Traditional Name

6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C30H24O16/c31-13-9-18(36)21-19(10-13)43-25(12-3-5-15(33)17(35)8-12)26(22(21)38)45-30-28(24(40)23(39)27(46-30)29(41)42)44-20(37)6-2-11-1-4-14(32)16(34)7-11/h1-10,23-24,27-28,30-36,39-40H,(H,41,42)/b6-2+

InChI Key

OWFPENLVOZPLQP-QHHAFSJGSA-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
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Chromone
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Catechol
Styrene
Pyranone
Phenol
Fatty acid ester
Beta-hydroxy acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Oxane
Hydroxy acid
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous acid
Enoate ester
Secondary alcohol
1,2-diol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041387)

Cellular substructure

Membrane (HMDB: HMDB0041387)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041387)

Source

Endogenous

Endogenous (HMDB: HMDB0041387)

Plant

Plant (HMDB: HMDB0041387)

Exogenous

Food

Food (HMDB: HMDB0041387)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Not Available

Nutrient (HMDB: HMDB0041387)

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	0.34 g/L	ALOGPS
logP	2.97	ALOGPS
logP	2.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	270.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	152.67 m³·mol⁻¹	ChemAxon
Polarizability	60.03 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
DeepCCS	[M+H]+	230.564	30932474
DeepCCS	[M-H]-	228.739	30932474
DeepCCS	[M-2H]-	261.98	30932474
DeepCCS	[M+Na]+	236.17	30932474
AllCCS	[M+H]+	237.9	32859911
AllCCS	[M+H-H2O]+	236.8	32859911
AllCCS	[M+NH4]+	238.9	32859911
AllCCS	[M+Na]+	239.2	32859911
AllCCS	[M-H]-	233.8	32859911
AllCCS	[M+Na-2H]-	235.6	32859911
AllCCS	[M+HCOO]-	237.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(2-caffeoylglucuronoside)	OC1C(O)C(OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O	8403.3	Standard polar	33892256
Quercetin 3-(2-caffeoylglucuronoside)	OC1C(O)C(OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O	5409.8	Standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside)	OC1C(O)C(OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O	6242.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(2-caffeoylglucuronoside),1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	6034.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TMS,isomer #2	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1O	6031.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6051.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	5987.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6005.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6019.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)=CC=C1O	6054.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	6037.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5989.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #1	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C	5899.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5855.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5840.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5908.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	5868.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C=C1O	5867.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O)=CC=C1O	5888.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5868.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5895.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5890.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5906.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5913.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5877.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5862.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5823.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5810.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5848.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	5839.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #26	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O)=CC=C1O	5854.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5835.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	5841.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #29	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)=CC=C1O	5857.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5864.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5834.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5852.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #32	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	5859.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5872.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5881.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #35	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O[Si](C)(C)C	5897.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #36	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5865.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5847.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5920.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	5866.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C=C1O	5874.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C)=CC=C1O	5890.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5920.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5839.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5784.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5754.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	5743.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	5760.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5700.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5667.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C=C1O	5672.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5678.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5699.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5686.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5728.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5650.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C=C1O	5657.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #22	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C)=CC=C1O	5664.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5728.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5718.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5730.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C=C1O	5684.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #27	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C)=CC=C1O	5693.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5751.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #29	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5746.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5706.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #30	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5733.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5798.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5775.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #33	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	5755.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	5770.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5690.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5661.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C=C1O	5668.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5675.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5691.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5779.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5678.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #41	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5647.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #42	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C=C1O	5655.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O)=CC=C1O	5665.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #44	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5720.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5707.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5723.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C=C1O	5677.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O)=CC=C1O	5689.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	5742.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	5744.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #50	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5743.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5700.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5713.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #53	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5685.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #54	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5672.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #55	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5715.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #56	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5706.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #57	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5733.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #58	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5748.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5766.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5734.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #60	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5685.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5670.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5693.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5680.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	5714.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #65	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5685.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #66	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	5645.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5651.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5676.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #69	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5672.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5745.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #70	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	5627.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #71	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O)=CC=C1O	5636.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #72	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5701.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #73	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5715.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #74	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O[Si](C)(C)C	5724.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #75	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5716.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #76	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5680.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #77	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5694.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #78	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	5682.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #79	C[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5703.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5733.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #80	C[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)=CC=C1O	5691.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #81	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5693.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #82	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5704.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #83	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5716.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #84	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	5760.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),3TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5720.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1OC(=O)/C=C/C1=CC=C(O)C(O)=C1	6298.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1O	6290.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6257.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	6232.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6247.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6263.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)=CC=C1O	6298.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	6279.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	6254.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	6364.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6279.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6259.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6323.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	6293.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6302.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	6314.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6317.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	6342.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6334.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6341.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6354.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	6308.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	6289.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	6285.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	6264.3	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	6314.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	6310.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(C(=O)O)C(O)C2O)=CC=C1O	6316.4	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	6279.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	6274.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)=CC=C1O	6275.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6296.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	6277.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	6301.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O	6299.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(C(=O)O)C(O)C(O)C3OC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6301.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	6328.2	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	6346.8	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O	6319.0	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6277.5	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)/C=C/C3=CC=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6339.9	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	6308.6	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6315.7	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(C(=O)O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	6327.1	Semi standard non polar	33892256
Quercetin 3-(2-caffeoylglucuronoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6382.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-8946452000-f9f8dbed27a7632266ed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 10V, Positive-QTOF	splash10-0w90-0629408000-34116675c16a86d8622b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 20V, Positive-QTOF	splash10-0udi-0569101000-6a1c6d4b4cae834f16b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 40V, Positive-QTOF	splash10-0uki-0933000000-18d6eac31b8833f6bb43	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 10V, Negative-QTOF	splash10-0fbi-0719436000-fbfd536f54606fa167ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 20V, Negative-QTOF	splash10-0ufr-0928301000-9adb3817ec87108596a8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 40V, Negative-QTOF	splash10-01t9-1912000000-68f54e2b4c7eba4c8458	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 10V, Positive-QTOF	splash10-0udi-0009002000-5b332de738c34c1f8b26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 20V, Positive-QTOF	splash10-0udo-0009009000-13216de30eada4c08610	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 10V, Negative-QTOF	splash10-000i-0000009000-f0c4499a95be6ed82bd4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 20V, Negative-QTOF	splash10-0f79-0005009000-a1bf125ff29a5d053bc2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-caffeoylglucuronoside) 40V, Negative-QTOF	splash10-0udi-0019001000-29d89eaaa47a2584ddff	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021319

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

131753131

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 3-(2-caffeoylglucuronoside) (HMDB0041387)

MOL for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

3D MOL for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

3D SDF for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

3D-SDF for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

PDB for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

3D PDB for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

SMILES for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

INCHI for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

Structure for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

3D Structure for HMDB0041387 (Quercetin 3-(2-caffeoylglucuronoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra