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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:36:35 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037367

Secondary Accession Numbers

HMDB37367

Metabolite Identification

Common Name

Quercetin 3-(2-galloylglucoside)

Description

Quercetin 3-(2-galloylglucoside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(2-galloylglucoside) has been detected, but not quantified in, fruits and japanese persimmons (Diospyros kaki). This could make quercetin 3-(2-galloylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Quercetin 3-(2-galloylglucoside).

Structure

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


  Mrv0541 05061309452D          

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M  END

HMDB0037367
     RDKit          3D
Quercetin 3-(2-galloylglucoside)
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M  END


  Mrv0541 05061309452D          

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    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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  1  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 17  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24  9  1  0  0  0  0
 25 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 23  1  0  0  0  0
 27 10  1  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 22  2  0  0  0  0
 39 23  1  0  0  0  0
 40 27  2  0  0  0  0
 41 17  1  0  0  0  0
 41 24  1  0  0  0  0
 42 18  1  0  0  0  0
 42 28  1  0  0  0  0
 43 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 25  1  0  0  0  0
 44 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037367

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2

> <INCHI_KEY>
PXGWEUQZDRUMRE-UHFFFAOYSA-N

> <FORMULA>
C28H24O16

> <MOLECULAR_WEIGHT>
616.4806

> <EXACT_MASS>
616.10643472

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.74374823068127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.4397685876666662

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.950196575476554

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424718355608533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6940718456228625

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
145.04020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037367
     RDKit          3D
Quercetin 3-(2-galloylglucoside)
 68 72  0  0  0  0  0  0  0  0999 V2000
    3.6307   -1.5486    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -0.3955    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.3491   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.4692   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -1.7703   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.9230   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    0.1658   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.1279    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572   -1.0831    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -1.0728    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -2.1313    2.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -3.3102    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -4.4329    2.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -3.3770    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -4.5699    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -2.2634    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    1.2646    1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.4407    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    3.5864    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    4.8217    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    5.9516    1.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    4.9365    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    3.8126   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    3.9637   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    2.5737    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    1.4337   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.4681   -1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -3.1220   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -3.4845   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -3.0457   -2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -3.4830   -4.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -3.1556   -2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -3.5307   -4.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -1.6483   -2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.3614   -2.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    0.7817    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    2.0316    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    3.2089    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    4.4321    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    3.1216    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2388    2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    1.8675    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    1.8049    2.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.7312    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -2.3585   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -1.6448    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -0.1608    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   -2.0905    3.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544   -4.4020    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -4.7156   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -2.3776   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    3.4630    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    6.8761    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    5.8927    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    3.4567   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -4.6173   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.9612   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.5913   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -3.2207   -4.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -3.6414   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -3.9521   -4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.0440   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294   -0.4021   -3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    2.1065   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    5.2705    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    5.1811    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    0.9396    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197   -0.2439    1.6280 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 34  4  1  0
 44 36  1  0
 26  7  1  0
 16  9  1  0
 25 18  1  0
  4 45  1  0
  5 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 37 64  1  0
 39 65  1  0
 41 66  1  0
 43 67  1  0
 44 68  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -7.700   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       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -9.240   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       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1   12                                                       
CONECT    3    9   13                                                       
CONECT    4   10   15                                                       
CONECT    5   10   16                                                       
CONECT    6   11   14                                                       
CONECT    7   11   17                                                       
CONECT    8   18   29                                                       
CONECT    9    1    3   24                                                  
CONECT   10    4    5   27                                                  
CONECT   11    6    7   30                                                  
CONECT   12    2   13   31                                                  
CONECT   13    3   12   32                                                  
CONECT   14    6   19   33                                                  
CONECT   15    4   20   34                                                  
CONECT   16    5   20   35                                                  
CONECT   17    7   19   41                                                  
CONECT   18    8   21   42                                                  
CONECT   19   14   17   22                                                  
CONECT   20   15   16   36                                                  
CONECT   21   18   23   37                                                  
CONECT   22   19   25   38                                                  
CONECT   23   21   26   39                                                  
CONECT   24    9   25   41                                                  
CONECT   25   22   24   44                                                  
CONECT   26   23   28   43                                                  
CONECT   27   10   40   43                                                  
CONECT   28   26   42   44                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   27                                                            
CONECT   41   17   24                                                       
CONECT   42   18   28                                                       
CONECT   43   26   27                                                       
CONECT   44   25   28                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0037367
HETATM    1  O1  UNL     1       3.631  -1.549   0.435  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.156  -0.395   0.172  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.998  -0.349  -0.569  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.357  -1.469  -1.019  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.006  -1.770  -0.427  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.044  -0.923  -0.815  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.552   0.166  -0.193  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.529   0.128   0.744  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.157  -1.083   1.185  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.855  -1.073   2.395  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.547  -2.131   2.903  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.577  -3.310   2.194  1.00  0.00           C  
HETATM   13  O4  UNL     1      -5.257  -4.433   2.643  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.907  -3.377   0.994  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.941  -4.570   0.282  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.204  -2.263   0.500  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.960   1.265   1.316  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.512   2.441   1.042  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.980   3.586   1.653  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.483   4.822   1.338  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.978   5.952   1.973  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.512   4.937   0.412  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.986   3.813  -0.253  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.018   3.964  -1.173  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.513   2.574   0.090  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.037   1.434  -0.525  1.00  0.00           C  
HETATM   27  O9  UNL     1      -0.151   1.468  -1.388  1.00  0.00           O  
HETATM   28  O10 UNL     1      -0.235  -3.122  -0.657  1.00  0.00           O  
HETATM   29  C19 UNL     1      -0.163  -3.485  -1.984  1.00  0.00           C  
HETATM   30  C20 UNL     1      -1.327  -3.046  -2.827  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.114  -3.483  -4.132  1.00  0.00           O  
HETATM   32  C21 UNL     1       1.107  -3.156  -2.691  1.00  0.00           C  
HETATM   33  O12 UNL     1       1.045  -3.531  -4.005  1.00  0.00           O  
HETATM   34  C22 UNL     1       1.358  -1.648  -2.516  1.00  0.00           C  
HETATM   35  O13 UNL     1       2.619  -1.361  -2.994  1.00  0.00           O  
HETATM   36  C23 UNL     1       3.853   0.782   0.660  1.00  0.00           C  
HETATM   37  C24 UNL     1       3.353   2.032   0.384  1.00  0.00           C  
HETATM   38  C25 UNL     1       3.982   3.209   0.829  1.00  0.00           C  
HETATM   39  O14 UNL     1       3.429   4.432   0.519  1.00  0.00           O  
HETATM   40  C26 UNL     1       5.136   3.122   1.566  1.00  0.00           C  
HETATM   41  O15 UNL     1       5.792   4.239   2.026  1.00  0.00           O  
HETATM   42  C27 UNL     1       5.652   1.867   1.852  1.00  0.00           C  
HETATM   43  O16 UNL     1       6.813   1.805   2.594  1.00  0.00           O  
HETATM   44  C28 UNL     1       5.012   0.731   1.401  1.00  0.00           C  
HETATM   45  H1  UNL     1       1.984  -2.358  -0.649  1.00  0.00           H  
HETATM   46  H2  UNL     1       0.150  -1.645   0.662  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.848  -0.161   2.974  1.00  0.00           H  
HETATM   48  H4  UNL     1      -5.077  -2.091   3.844  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.754  -4.402   3.522  1.00  0.00           H  
HETATM   50  H6  UNL     1      -3.489  -4.716  -0.592  1.00  0.00           H  
HETATM   51  H7  UNL     1      -2.748  -2.378  -0.448  1.00  0.00           H  
HETATM   52  H8  UNL     1      -3.759   3.463   2.393  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.639   6.876   1.770  1.00  0.00           H  
HETATM   54  H10 UNL     1      -1.075   5.893   0.117  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.521   3.457  -1.764  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.222  -4.617  -1.976  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.477  -1.961  -2.863  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.240  -3.591  -2.457  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.828  -3.221  -4.755  1.00  0.00           H  
HETATM   60  H16 UNL     1       1.955  -3.641  -2.137  1.00  0.00           H  
HETATM   61  H17 UNL     1       1.906  -3.952  -4.291  1.00  0.00           H  
HETATM   62  H18 UNL     1       0.625  -1.044  -3.044  1.00  0.00           H  
HETATM   63  H19 UNL     1       2.729  -0.402  -3.259  1.00  0.00           H  
HETATM   64  H20 UNL     1       2.443   2.106  -0.196  1.00  0.00           H  
HETATM   65  H21 UNL     1       3.874   5.270   0.833  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.543   5.181   1.900  1.00  0.00           H  
HETATM   67  H23 UNL     1       7.260   0.940   2.850  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.420  -0.244   1.628  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   36
CONECT    3    4
CONECT    4    5   34   45
CONECT    5    6   28   46
CONECT    6    7
CONECT    7    8    8   26
CONECT    8    9   17
CONECT    9   10   10   16
CONECT   10   11   47
CONECT   11   12   12   48
CONECT   12   13   14
CONECT   13   49
CONECT   14   15   16   16
CONECT   15   50
CONECT   16   51
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20   52
CONECT   20   21   22   22
CONECT   21   53
CONECT   22   23   54
CONECT   23   24   25   25
CONECT   24   55
CONECT   25   26
CONECT   26   27   27
CONECT   28   29
CONECT   29   30   32   56
CONECT   30   31   57   58
CONECT   31   59
CONECT   32   33   34   60
CONECT   33   61
CONECT   34   35   62
CONECT   35   63
CONECT   36   37   37   44
CONECT   37   38   64
CONECT   38   39   40   40
CONECT   39   65
CONECT   40   41   42
CONECT   41   66
CONECT   42   43   44   44
CONECT   43   67
CONECT   44   68
END

HMDB0037367
     RDKit          3D
Quercetin 3-(2-galloylglucoside)
 68 72  0  0  0  0  0  0  0  0999 V2000
    3.6307   -1.5486    0.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   -0.3955    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.3491   -0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575   -1.4692   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -1.7703   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.9230   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    0.1658   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292    0.1279    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572   -1.0831    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -1.0728    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467   -2.1313    2.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -3.3102    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -4.4329    2.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -3.3770    0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -4.5699    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -2.2634    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    1.2646    1.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.4407    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    3.5864    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    4.8217    1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    5.9516    1.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    4.9365    0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858    3.8126   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176    3.9637   -1.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127    2.5737    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371    1.4337   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    1.4681   -1.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -3.1220   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1627   -3.4845   -1.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -3.0457   -2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -3.4830   -4.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -3.1556   -2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446   -3.5307   -4.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -1.6483   -2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -1.3614   -2.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    0.7817    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    2.0316    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    3.2089    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    4.4321    0.5187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    3.1216    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2388    2.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521    1.8675    1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    1.8049    2.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.7312    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -2.3585   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -1.6448    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -0.1608    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   -2.0905    3.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544   -4.4020    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -4.7156   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -2.3776   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    3.4630    2.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394    6.8761    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    5.8927    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5208    3.4567   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217   -4.6173   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.9612   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -3.5913   -2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -3.2207   -4.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -3.6414   -2.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064   -3.9521   -4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -1.0440   -3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294   -0.4021   -3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    2.1065   -0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736    5.2705    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    5.1811    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    0.9396    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197   -0.2439    1.6280 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  2  0
 34  4  1  0
 44 36  1  0
 26  7  1  0
 16  9  1  0
 25 18  1  0
  4 45  1  0
  5 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 37 64  1  0
 39 65  1  0
 41 66  1  0
 43 67  1  0
 44 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Quercetin 3-(2''-galloylglucoside)	HMDB
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₈H₂₄O₁₆

Average Molecular Weight

616.4806

Monoisotopic Molecular Weight

616.10643472

IUPAC Name

2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

69624-79-9

SMILES

OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

InChI Identifier

InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2

InChI Key

PXGWEUQZDRUMRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Galloyl ester
Hexose monosaccharide
Gallic acid or derivatives
O-glycosyl compound
Glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
Chromone
Benzoate ester
Benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Primary alcohol
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

Cellular substructure

Extracellular (HMDB: HMDB0037367)
Cytoplasm (HMDB: HMDB0037367)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037367)

Source

Exogenous

Food

Food (HMDB: HMDB0037367)

Fruit

Tropical fruit

Japanese persimmon (FooDB: FOOD00073)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037367)

Not Available

Nutrient (HMDB: HMDB0037367)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	208 - 210 °C	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	0.95 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.44	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.04 m³·mol⁻¹	ChemAxon
Polarizability	57.74 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]+	230.042	30932474
DeepCCS	[M-H]-	228.218	30932474
DeepCCS	[M-2H]-	261.46	30932474
DeepCCS	[M+Na]+	235.648	30932474
AllCCS	[M+H]+	232.7	32859911
AllCCS	[M+H-H2O]+	231.4	32859911
AllCCS	[M+NH4]+	233.9	32859911
AllCCS	[M+Na]+	234.2	32859911
AllCCS	[M-H]-	230.2	32859911
AllCCS	[M+Na-2H]-	231.8	32859911
AllCCS	[M+HCOO]-	233.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(2-galloylglucoside)	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	7165.8	Standard polar	33892256
Quercetin 3-(2-galloylglucoside)	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5371.2	Standard non polar	33892256
Quercetin 3-(2-galloylglucoside)	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5923.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(2-galloylglucoside),1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5832.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5902.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	5865.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5878.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5884.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)=CC(O)=C1O	5885.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C=C1O	5855.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TMS,isomer #8	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5878.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5853.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5714.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5725.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5749.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5722.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5690.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5739.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5720.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5701.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5680.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	5681.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	5702.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5700.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)=CC(O)=C1O	5683.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #21	C[Si](C)(C)OC1=C(O)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(CO)C(O)C2O)C=C1O	5668.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5671.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5694.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5678.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5652.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5666.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5687.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5711.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5695.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5749.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5672.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5674.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5695.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5697.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5629.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #35	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C=C1O	5659.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C=C1O	5682.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #37	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	5708.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5706.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5698.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5691.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5737.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5760.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5703.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #1	C[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5553.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5503.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5497.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5569.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5609.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #14	C[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5574.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5556.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5542.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5616.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5653.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5526.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #2	C[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5584.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5518.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5584.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5631.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5550.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C1O	5494.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C1O	5562.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O[Si](C)(C)C	5606.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C1O	5550.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O[Si](C)(C)C	5584.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5674.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #3	C[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5546.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #30	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5544.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #31	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5555.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #32	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5509.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #33	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5486.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5530.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #35	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5513.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5580.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #37	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5520.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5504.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5545.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C1O	5521.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5532.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5533.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5512.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5560.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5543.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5538.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5496.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5493.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5478.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5465.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C1O	5516.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5445.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	5559.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5508.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5516.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=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	5468.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5443.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=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	5517.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #57	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5494.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #58	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5500.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #59	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5452.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	5585.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #60	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5422.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #61	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	5540.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5490.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #63	C[Si](C)(C)OC1=C(O)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(CO)C(O[Si](C)(C)C)C2O)C=C1O	5475.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5496.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #65	C[Si](C)(C)OC1=C(O)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(CO)C(O)C2O[Si](C)(C)C)C=C1O	5482.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5507.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5462.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #68	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5528.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #69	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5447.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5626.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #70	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5430.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #71	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5525.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #72	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5453.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #73	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5436.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #74	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5535.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #75	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5465.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #76	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=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	5426.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #77	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5488.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #78	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5463.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #79	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5543.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #8	C[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5567.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #80	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5462.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #81	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5447.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #82	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5470.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #83	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5454.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #84	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5479.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #85	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=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	5441.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #86	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5520.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #87	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5502.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #88	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5459.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #89	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5512.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #9	C[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5529.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #90	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5466.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #91	C[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5486.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),3TMS,isomer #92	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5502.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	6046.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6074.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	6058.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6079.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6082.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)=CC(O)=C1O	6074.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C=C1O	6093.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6126.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6100.0	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	6138.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6144.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6169.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6140.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6132.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	6160.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	6134.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	6118.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	6093.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	6109.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C(C1=CC=C(O)C(O)=C1)O2	6133.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	6115.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(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(CO)C(O)C2O)=CC(O)=C1O	6098.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)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(CO)C(O)C2O)C=C1O	6103.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6097.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6119.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6074.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6077.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	6117.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6119.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6140.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6099.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	6158.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6103.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6101.4	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6124.1	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6127.9	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6085.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6117.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6138.8	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	6168.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(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)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	6129.6	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C1O	6119.2	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C1O	6131.5	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6171.3	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6192.7	Semi standard non polar	33892256
Quercetin 3-(2-galloylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6135.1	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-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fts-9723340000-14852d38e385ba203af9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (1 TMS) - 70eV, Positive	splash10-0umr-2902022000-9998a048d2e0cb970846	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(2-galloylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 10V, Positive-QTOF	splash10-0udi-0439323000-4a4770d5ae87eb194ace	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 20V, Positive-QTOF	splash10-0udi-0459100000-b991dbffceb94b48bd55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 40V, Positive-QTOF	splash10-0udr-1933000000-8153026d0badc85ab29f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 10V, Negative-QTOF	splash10-014i-0829426000-d324027ebef303e5cd67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 20V, Negative-QTOF	splash10-0uxr-0927100000-478978941b8b8f43d5a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 40V, Negative-QTOF	splash10-0gdi-1921000000-bf82a753ce2768aa889d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 10V, Positive-QTOF	splash10-0udi-0009002000-08e5be34355555464c0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 20V, Positive-QTOF	splash10-0vi0-0009009000-abdcc89d00aa72dbba05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 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-galloylglucoside) 10V, Negative-QTOF	splash10-014i-0000009000-83b32dfccd24c90596f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 20V, Negative-QTOF	splash10-0gb9-0005009000-7d52362ad1d1ed3048ff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(2-galloylglucoside) 40V, Negative-QTOF	splash10-0udi-0019001000-b66ce7e56a24248e144e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016399

KNApSAcK ID

C00005957

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

13889202

PDB ID

Not Available

ChEBI ID

176235

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-galloylglucoside) (HMDB0037367)

MOL for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

3D MOL for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

3D SDF for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

3D-SDF for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

PDB for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

3D PDB for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

SMILES for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

INCHI for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

Structure for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

3D Structure for HMDB0037367 (Quercetin 3-(2-galloylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra