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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:36:28 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037365

Secondary Accession Numbers

HMDB37365

Metabolite Identification

Common Name

Quercetin 3-(3-p-coumaroylglucoside)

Description

Quercetin 3-(3-p-coumaroylglucoside) 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. Based on a literature review very few articles have been published on Quercetin 3-(3-p-coumaroylglucoside).

Structure

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


  Mrv0541 05061309452D          

 44 48  0  0  0  0            999 V2000
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 44 29  1  0  0  0  0
 44 30  1  0  0  0  0
M  END

HMDB0037365
     RDKit          3D
Quercetin 3-(3-p-coumaroylglucoside)
 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309452D          

 44 48  0  0  0  0            999 V2000
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    2.8579   -4.9500    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
    4.2868   -2.4750    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   -4.1250    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
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
  8  3  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22  8  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 27 14  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 29 27  2  0  0  0  0
 30 26  1  0  0  0  0
 31 12  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 36 19  1  0  0  0  0
 37 22  2  0  0  0  0
 38 24  1  0  0  0  0
 39 25  2  0  0  0  0
 40 26  1  0  0  0  0
 41 20  1  0  0  0  0
 41 27  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 43 22  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 44 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037365

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-12-21-24(38)28(43-22(37)8-3-13-1-5-15(32)6-2-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/b8-3+

> <INCHI_KEY>
KKRGPGRSBFMOKP-FPYGCLRLSA-N

> <FORMULA>
C30H26O14

> <MOLECULAR_WEIGHT>
610.519

> <EXACT_MASS>
610.13225554

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
59.70350866248854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.585490100333333

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.40516831841386

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433490834109698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811118515109536

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
150.82410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037365
     RDKit          3D
Quercetin 3-(3-p-coumaroylglucoside)
 70 74  0  0  0  0  0  0  0  0999 V2000
    2.3540    1.5169   -1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.8553   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    1.2473   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143    0.6124    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    1.0093    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    2.0873    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382    2.4271    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.6548    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5511    1.9307    1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146    0.5732    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3212    0.2402    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -0.2332   -0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.5780   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.9258   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.8427   -2.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.9339   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -3.9680    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -4.3868   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -2.5479    0.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.1549    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -0.6706   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.5658   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.5819   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.8641   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.2141   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    3.4607    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    4.4274    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    5.6581    0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    4.0998    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    5.0325    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    2.8511    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344    0.4875   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -0.5993   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -0.5574   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989   -1.6916   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2863   -1.6547   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3208   -2.8970   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188   -2.9611   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -4.1318   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -1.8135   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.7772   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -2.8068   -1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -0.4567    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -0.9572    1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    2.1158   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -0.2580    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.7077   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163    3.2829   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733    1.5102    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1897   -0.0294    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995   -0.6313    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.1699   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -2.3676   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.9437   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -3.5781   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -3.5760    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -4.8846    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -5.0797   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.0579    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.5026   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    3.6572   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    6.4286    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    5.9581    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.6020    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834    0.3647   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7558   -0.7887   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500   -3.8136   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -4.4669   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.5990    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.1436    1.7089 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  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 23 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 20 43  1  0
 43 44  1  0
 11  5  1  0
 43 13  1  0
 41 22  1  0
 31 24  1  0
 40 33  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 34 65  1  0
 36 66  1  0
 37 67  1  0
 39 68  1  0
 43 69  1  0
 44 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      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   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       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.671 -14.630   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336  -0.770   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       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002  -4.620   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  -7.700   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    5   13                                                       
CONECT    2    6   13                                                       
CONECT    3    8   13                                                       
CONECT    4    7   14                                                       
CONECT    5    1   15                                                       
CONECT    6    2   15                                                       
CONECT    7    4   17                                                       
CONECT    8    3   22                                                       
CONECT    9   14   18                                                       
CONECT   10   16   19                                                       
CONECT   11   16   20                                                       
CONECT   12   21   31                                                       
CONECT   13    1    2    3                                                  
CONECT   14    4    9   27                                                  
CONECT   15    5    6   32                                                  
CONECT   16   10   11   33                                                  
CONECT   17    7   18   34                                                  
CONECT   18    9   17   35                                                  
CONECT   19   10   23   36                                                  
CONECT   20   11   23   41                                                  
CONECT   21   12   24   42                                                  
CONECT   22    8   37   43                                                  
CONECT   23   19   20   25                                                  
CONECT   24   21   28   38                                                  
CONECT   25   23   29   39                                                  
CONECT   26   28   30   40                                                  
CONECT   27   14   29   41                                                  
CONECT   28   24   26   43                                                  
CONECT   29   25   27   44                                                  
CONECT   30   26   42   44                                                  
CONECT   31   12                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   22                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   20   27                                                       
CONECT   42   21   30                                                       
CONECT   43   22   28                                                       
CONECT   44   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0037365
HETATM    1  O1  UNL     1       2.354   1.517  -1.512  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.049   0.855  -0.702  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.433   1.247  -0.430  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.214   0.612   0.392  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.585   1.009   0.656  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.210   2.087   0.087  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.538   2.427   0.378  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.234   1.655   1.260  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.551   1.931   1.594  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.615   0.573   1.833  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.321   0.240   1.552  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.418  -0.233  -0.113  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.079  -0.578  -0.403  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.976  -1.926  -1.021  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.601  -1.843  -2.386  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.131  -2.934  -0.358  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.959  -3.968   0.430  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.050  -4.387  -0.331  1.00  0.00           O  
HETATM   19  O6  UNL     1      -0.919  -2.548   0.404  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.113  -1.155   0.529  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.760  -0.671  -0.636  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.148  -0.566  -0.571  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.796   0.582  -0.279  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.173   1.864  -0.016  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.879   2.214  -0.266  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.354   3.461   0.055  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.138   4.427   0.657  1.00  0.00           C  
HETATM   28  O8  UNL     1      -1.576   5.658   0.961  1.00  0.00           O  
HETATM   29  C21 UNL     1      -3.440   4.100   0.917  1.00  0.00           C  
HETATM   30  O9  UNL     1      -4.268   5.032   1.518  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.955   2.851   0.593  1.00  0.00           C  
HETATM   32  O10 UNL     1      -5.134   0.488  -0.241  1.00  0.00           O  
HETATM   33  C23 UNL     1      -5.788  -0.599  -0.464  1.00  0.00           C  
HETATM   34  C24 UNL     1      -7.185  -0.557  -0.392  1.00  0.00           C  
HETATM   35  C25 UNL     1      -7.899  -1.692  -0.625  1.00  0.00           C  
HETATM   36  O11 UNL     1      -9.286  -1.655  -0.555  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.321  -2.897  -0.931  1.00  0.00           C  
HETATM   38  C27 UNL     1      -5.919  -2.961  -1.008  1.00  0.00           C  
HETATM   39  O12 UNL     1      -5.315  -4.132  -1.307  1.00  0.00           O  
HETATM   40  C28 UNL     1      -5.167  -1.814  -0.774  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.798  -1.777  -0.825  1.00  0.00           C  
HETATM   42  O13 UNL     1      -3.164  -2.807  -1.092  1.00  0.00           O  
HETATM   43  C30 UNL     1       0.157  -0.457   0.794  1.00  0.00           C  
HETATM   44  O14 UNL     1       0.802  -0.957   1.953  1.00  0.00           O  
HETATM   45  H1  UNL     1       4.802   2.116  -0.952  1.00  0.00           H  
HETATM   46  H2  UNL     1       4.789  -0.258   0.891  1.00  0.00           H  
HETATM   47  H3  UNL     1       6.668   2.708  -0.614  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.016   3.283  -0.080  1.00  0.00           H  
HETATM   49  H5  UNL     1      11.273   1.510   1.038  1.00  0.00           H  
HETATM   50  H6  UNL     1       9.190  -0.029   2.534  1.00  0.00           H  
HETATM   51  H7  UNL     1       6.900  -0.631   2.047  1.00  0.00           H  
HETATM   52  H8  UNL     1       0.701   0.170  -1.159  1.00  0.00           H  
HETATM   53  H9  UNL     1       2.022  -2.368  -1.084  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.184  -0.944  -2.567  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.325  -3.578  -1.179  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.340  -3.576   1.373  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.314  -4.885   0.575  1.00  0.00           H  
HETATM   58  H14 UNL     1       1.718  -5.080  -0.977  1.00  0.00           H  
HETATM   59  H15 UNL     1      -1.805  -1.058   1.373  1.00  0.00           H  
HETATM   60  H16 UNL     1      -1.239   1.503  -0.757  1.00  0.00           H  
HETATM   61  H17 UNL     1      -0.336   3.657  -0.172  1.00  0.00           H  
HETATM   62  H18 UNL     1      -2.054   6.429   1.397  1.00  0.00           H  
HETATM   63  H19 UNL     1      -3.981   5.958   1.786  1.00  0.00           H  
HETATM   64  H20 UNL     1      -4.982   2.602   0.802  1.00  0.00           H  
HETATM   65  H21 UNL     1      -7.683   0.365  -0.155  1.00  0.00           H  
HETATM   66  H22 UNL     1      -9.756  -0.789  -0.333  1.00  0.00           H  
HETATM   67  H23 UNL     1      -7.850  -3.814  -1.120  1.00  0.00           H  
HETATM   68  H24 UNL     1      -4.427  -4.467  -1.424  1.00  0.00           H  
HETATM   69  H25 UNL     1       0.001   0.599   1.013  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.737  -1.144   1.709  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   45
CONECT    4    5   46
CONECT    5    6    6   11
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9   10
CONECT    9   49
CONECT   10   11   11   50
CONECT   11   51
CONECT   12   13
CONECT   13   14   43   52
CONECT   14   15   16   53
CONECT   15   54
CONECT   16   17   19   55
CONECT   17   18   56   57
CONECT   18   58
CONECT   19   20
CONECT   20   21   43   59
CONECT   21   22
CONECT   22   23   23   41
CONECT   23   24   32
CONECT   24   25   25   31
CONECT   25   26   60
CONECT   26   27   27   61
CONECT   27   28   29
CONECT   28   62
CONECT   29   30   31   31
CONECT   30   63
CONECT   31   64
CONECT   32   33
CONECT   33   34   34   40
CONECT   34   35   65
CONECT   35   36   37   37
CONECT   36   66
CONECT   37   38   67
CONECT   38   39   40   40
CONECT   39   68
CONECT   40   41
CONECT   41   42   42
CONECT   43   44   69
CONECT   44   70
END

HMDB0037365
     RDKit          3D
Quercetin 3-(3-p-coumaroylglucoside)
 70 74  0  0  0  0  0  0  0  0999 V2000
    2.3540    1.5169   -1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.8553   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325    1.2473   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2143    0.6124    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846    1.0093    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100    2.0873    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382    2.4271    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.6548    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5511    1.9307    1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146    0.5732    1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3212    0.2402    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -0.2332   -0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.5780   -0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.9258   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.8427   -2.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -2.9339   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -3.9680    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -4.3868   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -2.5479    0.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -1.1549    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -0.6706   -0.6361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.5658   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963    0.5819   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.8641   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    2.2141   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    3.4607    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    4.4274    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    5.6581    0.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    4.0998    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    5.0325    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    2.8511    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1344    0.4875   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7877   -0.5993   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -0.5574   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8989   -1.6916   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2863   -1.6547   -0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3208   -2.8970   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188   -2.9611   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -4.1318   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -1.8135   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -1.7772   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -2.8068   -1.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -0.4567    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -0.9572    1.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    2.1158   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -0.2580    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.7077   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163    3.2829   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733    1.5102    1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1897   -0.0294    2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995   -0.6313    2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.1699   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -2.3676   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -0.9437   -2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248   -3.5781   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -3.5760    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3137   -4.8846    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -5.0797   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -1.0579    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.5026   -0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    3.6572   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    6.4286    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    5.9581    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.6020    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6834    0.3647   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7558   -0.7887   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8500   -3.8136   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -4.4669   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.5990    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -1.1436    1.7089 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  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 23 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 20 43  1  0
 43 44  1  0
 11  5  1  0
 43 13  1  0
 41 22  1  0
 31 24  1  0
 40 33  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 25 60  1  0
 26 61  1  0
 28 62  1  0
 30 63  1  0
 31 64  1  0
 34 65  1  0
 36 66  1  0
 37 67  1  0
 39 68  1  0
 43 69  1  0
 44 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₀H₂₆O₁₄

Average Molecular Weight

610.519

Monoisotopic Molecular Weight

610.13225554

IUPAC Name

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

Traditional Name

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

CAS Registry Number

76211-70-6

SMILES

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

InChI Identifier

InChI=1S/C30H26O14/c31-12-21-24(38)28(43-22(37)8-3-13-1-5-15(32)6-2-13)26(40)30(42-21)44-29-25(39)23-19(36)10-16(33)11-20(23)41-27(29)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,28,30-36,38,40H,12H2/b8-3+

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037365)

Cellular substructure

Membrane (HMDB: HMDB0037365)

Source

Exogenous

Food

Food (HMDB: HMDB0037365)

Endogenous

Plant

Plant (HMDB: HMDB0037365)

Not Available

Nutrient (HMDB: HMDB0037365)

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	0.26 g/L	ALOGPS
logP	2.78	ALOGPS
logP	2.59	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.82 m³·mol⁻¹	ChemAxon
Polarizability	59.7 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]+	225.105	30932474
DeepCCS	[M-H]-	223.277	30932474
DeepCCS	[M-2H]-	256.517	30932474
DeepCCS	[M+Na]+	230.71	30932474
AllCCS	[M+H]+	235.3	32859911
AllCCS	[M+H-H2O]+	234.1	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.8	32859911
AllCCS	[M-H]-	229.2	32859911
AllCCS	[M+Na-2H]-	230.9	32859911
AllCCS	[M+HCOO]-	232.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(3-p-coumaroylglucoside)	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O	7867.8	Standard polar	33892256
Quercetin 3-(3-p-coumaroylglucoside)	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O	5248.9	Standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside)	OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C1O	6016.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5828.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5871.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5821.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5816.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5825.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(CO)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5844.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O)C=C1	5876.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5817.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5656.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C2O)C=C1	5713.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5710.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5646.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5639.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5608.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5601.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5654.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C2O)C=C1	5671.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5676.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5631.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5647.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O)C=C1	5664.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5654.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5623.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5639.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O)C=C1	5675.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5664.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #26	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	5697.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5713.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C2O[Si](C)(C)C)C=C1	5693.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5696.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5661.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5724.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5701.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5731.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5641.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5682.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5496.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5503.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5536.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #12	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5504.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #13	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5581.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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)=C3C2=O)C(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5546.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5572.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #16	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5554.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #17	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5526.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #18	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5548.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5580.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5487.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5650.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O[Si](C)(C)C	5578.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5500.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C2O)C=C1	5501.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5521.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #25	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5429.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5423.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C2O[Si](C)(C)C)C=C1	5552.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5563.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5481.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5468.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5475.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C2O)C=C1	5485.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C2O)C=C1	5476.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5575.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5500.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5493.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	5468.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5457.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C2O)C=C1	5456.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5472.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5540.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5445.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #41	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5450.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #42	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C2O)C=C1	5447.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5464.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C2O[Si](C)(C)C)C=C1	5526.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5528.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C2O[Si](C)(C)C)C=C1	5544.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C2O[Si](C)(C)C)C=C1	5501.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5502.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5493.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5509.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O)C=C1	5501.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5519.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5508.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C2O[Si](C)(C)C)C=C1	5509.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5513.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5528.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O[Si](C)(C)C)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5570.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5539.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #7	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5481.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),3TMS,isomer #8	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5460.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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)=C3C2=O)C(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5534.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,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[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5368.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #10	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5398.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #11	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5350.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #12	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5388.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #13	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5431.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #14	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5468.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #15	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O[Si](C)(C)C	5423.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #16	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[Si](C)(C)C)=C3C2=O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5312.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #17	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5400.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #18	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5348.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #19	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5390.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #2	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[Si](C)(C)C)=C3C2=O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5347.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #20	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5381.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #21	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5342.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #22	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5372.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #23	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5424.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #24	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5461.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #25	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O[Si](C)(C)C	5415.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #26	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5450.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #27	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5383.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #28	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5436.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #29	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5490.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #3	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5447.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #30	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5516.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #31	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O[Si](C)(C)C	5473.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #32	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5470.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #33	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5492.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #34	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O[Si](C)(C)C	5454.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O[Si](C)(C)C	5528.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #36	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C2O[Si](C)(C)C)C=C1	5397.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #37	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5414.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #38	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5313.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #39	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5302.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #4	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5392.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C2O)C=C1	5329.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #41	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C2O)C=C1	5327.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)C2O[Si](C)(C)C)C=C1	5421.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #43	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5332.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #44	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5323.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #45	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	5314.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #46	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O[Si](C)(C)C)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5467.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C2O[Si](C)(C)C)C=C1	5362.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C2O[Si](C)(C)C)C=C1	5354.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	5374.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #5	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5440.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	5362.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	5358.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #52	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C2O)C=C1	5368.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5378.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #54	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5371.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	5377.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #56	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(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(CO)C2O[Si](C)(C)C)C=C1	5350.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	5347.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5332.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #59	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C2O)C=C1	5349.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #6	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[Si](C)(C)C)=C3C2=O)C(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5321.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #60	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C2O[Si](C)(C)C)C=C1	5362.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5351.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #62	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(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(CO)C2O[Si](C)(C)C)C=C1	5341.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #63	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5334.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #64	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C2O[Si](C)(C)C)C=C1	5353.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #65	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O[Si](C)(C)C)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C2O[Si](C)(C)C)C=C1	5437.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #66	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O[Si](C)(C)C)C(CO)OC(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5392.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #67	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(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(CO)C2O[Si](C)(C)C)C=C1	5395.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	5401.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #69	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5411.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #7	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(O[Si](C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	5411.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #70	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O[Si](C)(C)C)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O[Si](C)(C)C)C=C1	5402.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #8	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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C1O	5356.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),4TMS,isomer #9	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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	5403.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	6075.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6092.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1O)=C(C1=CC=C(O)C(O)=C1)O2	6064.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6056.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6071.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(CO)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	6119.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O)C=C1	6108.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),1TBDMS,isomer #8	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(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	6087.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	6116.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)C2O)C=C1	6183.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6177.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	6111.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	6087.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	6092.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	6067.9	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #16	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(OC(=O)/C=C/C3=CC=C(O)C=C3)C1O)=C(C1=CC=C(O)C(O)=C1)O2	6103.5	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C2O)C=C1	6155.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	6143.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6072.4	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	6098.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O)C=C1	6123.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	6104.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	6076.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6089.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O)C=C1	6146.6	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	6122.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #26	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(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	6165.2	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(CO)OC(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)C2O[Si](C)(C)C(C)(C)C)C=C1	6187.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(O)C(OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C2O[Si](C)(C)C(C)(C)C)C=C1	6153.7	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	6146.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	6120.0	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	6183.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C1O	6159.3	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),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(O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C(C)(C)C	6167.1	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(CO)C(O)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6115.8	Semi standard non polar	33892256
Quercetin 3-(3-p-coumaroylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)/C=C/C4=CC=C(O)C=C4)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	6133.3	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-(3-p-coumaroylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9533330000-adf3537ceff4479ef2d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) GC-MS (1 TMS) - 70eV, Positive	splash10-00kb-2903112000-4d41331fe2268b771706	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) 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-(3-p-coumaroylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) GC-MS (TMS_2_16) - 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-(3-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-0udj-0439333000-eaac173617c20ce8af98	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-0udi-0459100000-e8c7ba71da9b7b40ef64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-0udr-0957000000-cdf2003354edfaa764ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-0r00-0549438000-70243e782171f50ed4ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-0udi-0639110000-9c258839a1c770f2061e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-0ika-1933000000-d6885423fb6c87502f07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 10V, Negative-QTOF	splash10-0a4i-0000009000-9f5f1edb8ffc366be57d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 20V, Negative-QTOF	splash10-0pb9-0005009000-463823a74c8ae366c786	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 40V, Negative-QTOF	splash10-0udi-0019001000-2b7af439207cfae5a443	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 10V, Positive-QTOF	splash10-0udi-0009002000-2e039baedc96f5fc5b64	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 20V, Positive-QTOF	splash10-0ik9-0009009000-b949cfef936764bcb90e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(3-p-coumaroylglucoside) 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-09-25	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

FDB016396

KNApSAcK ID

C00057507

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

131752177

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-(3-p-coumaroylglucoside) (HMDB0037365)

MOL for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

3D MOL for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

3D SDF for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

3D-SDF for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

PDB for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

3D PDB for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

SMILES for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

INCHI for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

Structure for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

3D Structure for HMDB0037365 (Quercetin 3-(3-p-coumaroylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra