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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:36:32 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037366

Secondary Accession Numbers

HMDB37366

Metabolite Identification

Common Name

Quercetin 3-(6''-acetylglucoside)

Description

Quercetin 3-(6''-acetylglucoside) 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-(6''-acetylglucoside).

Structure

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

  Mrv0541 05061309452D          

 36 39  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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   -4.1250    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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
  3  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24  8  2  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33  7  1  0  0  0  0
 33  8  1  0  0  0  0
 34 14  1  0  0  0  0
 34 21  1  0  0  0  0
 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0037366
     RDKit          3D
Quercetin 3-(6''-acetylglucoside)
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.3593    0.0460   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    0.5062   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    1.6668   -2.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -0.3131   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    0.0540   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    1.2519   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    1.5548    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    0.7877    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.1806    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.2429    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -0.0704   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.5192   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    1.6606   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    2.1283   -3.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.4435   -4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    1.9024   -5.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    0.2908   -3.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -0.3931   -5.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.1503   -2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -1.0059   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -1.6181    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -2.5854    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186   -3.2586    1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257   -4.2074    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -2.9712    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -2.0230    3.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -1.7430    4.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.3344    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -0.3809    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.1203    3.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.0441    2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.1921    2.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    1.7531    2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    1.6560    3.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    0.9488    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    1.3237    1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131   -0.8685   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -0.0979   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682    0.8164   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    0.2319   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.7936   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    2.1581   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -0.3123    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    2.2532   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    3.0271   -3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    2.7362   -5.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -1.2407   -5.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -1.0773   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -2.8032   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -5.1637    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -3.5119    3.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -2.2382    5.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    1.6468    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -0.1313    3.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.7787    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    2.5570    3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -0.1186    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    0.5577    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  8 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  6  1  0
 29 10  1  0
 19 12  1  0
 28 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
M  END

  Mrv0541 05061309452D          

 36 39  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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   -4.1250    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   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
  3  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
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 24  8  2  0  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33  7  1  0  0  0  0
 33  8  1  0  0  0  0
 34 14  1  0  0  0  0
 34 21  1  0  0  0  0
 35 15  1  0  0  0  0
 35 23  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037366

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3

> <INCHI_KEY>
IGLUNMMNDNWZOA-UHFFFAOYSA-N

> <FORMULA>
C23H22O13

> <MOLECULAR_WEIGHT>
506.413

> <EXACT_MASS>
506.10604079

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.55171686294722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.2962901143333332

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.451132689456735

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961707794165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
118.42699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037366
     RDKit          3D
Quercetin 3-(6''-acetylglucoside)
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.3593    0.0460   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    0.5062   -1.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    1.6668   -2.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -0.3131   -1.3359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    0.0540   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    1.2519   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    1.5548    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    0.7877    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.1806    0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    0.2429    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -0.0704   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    0.5192   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    1.6606   -1.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041    2.1283   -3.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583    1.4435   -4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    1.9024   -5.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    0.2908   -3.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -0.3931   -5.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.1503   -2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064   -1.0059   -0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804   -1.6181    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -2.5854    0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186   -3.2586    1.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257   -4.2074    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -2.9712    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -2.0230    3.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -1.7430    4.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.3344    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -0.3809    2.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -0.1203    3.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.0441    2.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -0.1921    2.8928 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    1.7531    2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    1.6560    3.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    0.9488    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    1.3237    1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131   -0.8685   -2.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -0.0979   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682    0.8164   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    0.2319   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.7936   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    2.1581   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -0.3123    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184    2.2532   -0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    3.0271   -3.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    2.7362   -5.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2647   -1.2407   -5.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -1.0773   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -2.8032   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -5.1637    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -3.5119    3.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -2.2382    5.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781    1.6468    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -0.1313    3.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.7787    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    2.5570    3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716   -0.1186    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    0.5577    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
  8 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  6  1  0
 29 10  1  0
 19 12  1  0
 28 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  8 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 18 47  1  0
 19 48  1  0
 22 49  1  0
 24 50  1  0
 25 51  1  0
 27 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  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       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -10.010   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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    9                                                       
CONECT    3    2   11                                                       
CONECT    4    9   12                                                       
CONECT    5   10   13                                                       
CONECT    6   10   14                                                       
CONECT    7   15   33                                                       
CONECT    8    1   24   33                                                  
CONECT    9    2    4   21                                                  
CONECT   10    5    6   25                                                  
CONECT   11    3   12   26                                                  
CONECT   12    4   11   27                                                  
CONECT   13    5   16   28                                                  
CONECT   14    6   16   34                                                  
CONECT   15    7   17   35                                                  
CONECT   16   13   14   18                                                  
CONECT   17   15   19   29                                                  
CONECT   18   16   22   30                                                  
CONECT   19   17   20   31                                                  
CONECT   20   19   23   32                                                  
CONECT   21    9   22   34                                                  
CONECT   22   18   21   36                                                  
CONECT   23   20   35   36                                                  
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   11                                                            
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   17                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33    7    8                                                       
CONECT   34   14   21                                                       
CONECT   35   15   23                                                       
CONECT   36   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0037366
HETATM    1  C1  UNL     1       6.359   0.046  -2.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.979   0.506  -1.937  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.657   1.667  -2.305  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.061  -0.313  -1.336  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.736   0.054  -1.088  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.597   1.252  -0.199  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.277   1.555   0.002  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.633   0.788   0.920  1.00  0.00           C  
HETATM    9  O4  UNL     1      -0.751   1.181   0.984  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.755   0.243   0.911  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.363  -0.070  -0.263  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.080   0.519  -1.570  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.370   1.661  -1.803  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.104   2.128  -3.095  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.558   1.444  -4.199  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.298   1.902  -5.503  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.278   0.291  -3.988  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.733  -0.393  -5.105  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.527  -0.150  -2.709  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.306  -1.006  -0.204  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.680  -1.618   0.849  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.695  -2.585   0.747  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.119  -3.259   1.854  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.126  -4.207   1.704  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.534  -2.971   3.066  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.539  -2.023   3.169  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.958  -1.743   4.399  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.099  -1.334   2.063  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.109  -0.381   2.110  1.00  0.00           C  
HETATM   30  O10 UNL     1      -1.579  -0.120   3.213  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.183   1.044   2.335  1.00  0.00           C  
HETATM   32  O11 UNL     1       1.482  -0.192   2.893  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.532   1.753   2.182  1.00  0.00           C  
HETATM   34  O12 UNL     1       3.256   1.656   3.344  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.286   0.949   1.116  1.00  0.00           C  
HETATM   36  O13 UNL     1       4.605   1.324   1.113  1.00  0.00           O  
HETATM   37  H1  UNL     1       6.413  -0.869  -2.786  1.00  0.00           H  
HETATM   38  H2  UNL     1       6.839  -0.098  -1.169  1.00  0.00           H  
HETATM   39  H3  UNL     1       6.968   0.816  -2.688  1.00  0.00           H  
HETATM   40  H4  UNL     1       2.156   0.232  -2.031  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.221  -0.794  -0.583  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.082   2.158  -0.649  1.00  0.00           H  
HETATM   43  H7  UNL     1       0.650  -0.312   0.717  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.018   2.253  -0.996  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.543   3.027  -3.259  1.00  0.00           H  
HETATM   46  H10 UNL     1      -0.778   2.736  -5.681  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.265  -1.241  -5.068  1.00  0.00           H  
HETATM   48  H12 UNL     1      -3.106  -1.077  -2.567  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.147  -2.803  -0.212  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.852  -5.164   1.504  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.880  -3.512   3.932  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.267  -2.238   5.222  1.00  0.00           H  
HETATM   53  H17 UNL     1       0.478   1.647   2.905  1.00  0.00           H  
HETATM   54  H18 UNL     1       1.605  -0.131   3.877  1.00  0.00           H  
HETATM   55  H19 UNL     1       2.364   2.779   1.832  1.00  0.00           H  
HETATM   56  H20 UNL     1       3.595   2.557   3.568  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.172  -0.119   1.337  1.00  0.00           H  
HETATM   58  H22 UNL     1       5.230   0.558   1.289  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   40   41
CONECT    6    7   35   42
CONECT    7    8
CONECT    8    9   31   43
CONECT    9   10
CONECT   10   11   11   29
CONECT   11   12   20
CONECT   12   13   13   19
CONECT   13   14   44
CONECT   14   15   15   45
CONECT   15   16   17
CONECT   16   46
CONECT   17   18   19   19
CONECT   18   47
CONECT   19   48
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   49
CONECT   23   24   25   25
CONECT   24   50
CONECT   25   26   51
CONECT   26   27   28   28
CONECT   27   52
CONECT   28   29
CONECT   29   30   30
CONECT   31   32   33   53
CONECT   32   54
CONECT   33   34   35   55
CONECT   34   56
CONECT   35   36   57
CONECT   36   58
END

HMDB0037366
     RDKit          3D
Quercetin 3-(6''-acetylglucoside)
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.3593    0.0460   -2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2559    1.6560    3.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6051    1.3237    1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetic acid	HMDB

Chemical Formula

C₂₃H₂₂O₁₃

Average Molecular Weight

506.413

Monoisotopic Molecular Weight

506.10604079

IUPAC Name

(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

Traditional Name

(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetate

CAS Registry Number

54542-51-7

SMILES

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

InChI Identifier

InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3

InChI Key

IGLUNMMNDNWZOA-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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: HMDB0037366)
Cytoplasm (HMDB: HMDB0037366)

Source

Exogenous

Exogenous (HMDB: HMDB0037366)

Food

Food (HMDB: HMDB0037366)

Endogenous

Plant

Plant (HMDB: HMDB0037366)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037366)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	848.30 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	489.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.110 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.42 g/L	ALOGPS
logP	1.41	ALOGPS
logP	0.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.43 m³·mol⁻¹	ChemAxon
Polarizability	47.55 Å³	ChemAxon
Number of Rings	4	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]+	204.382	30932474
DeepCCS	[M-H]-	201.987	30932474
DeepCCS	[M-2H]-	234.87	30932474
DeepCCS	[M+Na]+	210.295	30932474
AllCCS	[M+H]+	213.2	32859911
AllCCS	[M+H-H2O]+	211.2	32859911
AllCCS	[M+NH4]+	215.1	32859911
AllCCS	[M+Na]+	215.6	32859911
AllCCS	[M-H]-	211.4	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	213.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(6''-acetylglucoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6675.9	Standard polar	33892256
Quercetin 3-(6''-acetylglucoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4326.0	Standard non polar	33892256
Quercetin 3-(6''-acetylglucoside)	CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4715.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(6''-acetylglucoside),1TMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4557.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4511.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4520.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4534.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4527.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4515.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4516.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #1	CC(=O)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(O)C1O	4406.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4402.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4419.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #12	CC(=O)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(O)C1O	4381.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #13	CC(=O)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(O)C1O	4409.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #14	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4377.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4400.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #16	CC(=O)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(O)C1O	4428.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4397.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4419.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4465.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #2	CC(=O)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(O)C1O	4386.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4484.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4466.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #3	CC(=O)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(O)C1O	4404.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #4	CC(=O)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(O)C1O	4452.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4424.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4445.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #7	CC(=O)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(O)C1O	4384.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #8	CC(=O)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(O)C1O	4361.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TMS,isomer #9	CC(=O)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(O)C1O	4428.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #1	CC(=O)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(O)C1O	4287.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #10	CC(=O)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(O)C1O	4335.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #11	CC(=O)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(O[Si](C)(C)C)C1O	4276.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #12	CC(=O)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(O)C1O[Si](C)(C)C	4320.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #13	CC(=O)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(O[Si](C)(C)C)C1O	4384.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #14	CC(=O)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(O)C1O[Si](C)(C)C	4411.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #15	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4381.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #16	CC(=O)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(O)C1O	4256.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #17	CC(=O)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(O)C1O	4291.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #18	CC(=O)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(O[Si](C)(C)C)C1O	4227.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #19	CC(=O)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(O)C1O[Si](C)(C)C	4275.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #2	CC(=O)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(O)C1O	4259.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #20	CC(=O)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(O)C1O	4274.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #21	CC(=O)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(O[Si](C)(C)C)C1O	4209.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #22	CC(=O)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(O)C1O[Si](C)(C)C	4256.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #23	CC(=O)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(O[Si](C)(C)C)C1O	4360.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #24	CC(=O)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(O)C1O[Si](C)(C)C	4395.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #25	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4357.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #26	CC(=O)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(O)C1O	4330.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #27	CC(=O)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(O[Si](C)(C)C)C1O	4276.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #28	CC(=O)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(O)C1O[Si](C)(C)C	4314.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #29	CC(=O)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(O[Si](C)(C)C)C1O	4329.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #3	CC(=O)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(O)C1O	4310.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #30	CC(=O)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(O)C1O[Si](C)(C)C	4360.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #31	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4326.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #32	CC(=O)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(O[Si](C)(C)C)C1O	4340.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #33	CC(=O)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(O)C1O[Si](C)(C)C	4372.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #34	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4336.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #35	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4450.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #4	CC(=O)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(O[Si](C)(C)C)C1O	4250.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #5	CC(=O)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(O)C1O[Si](C)(C)C	4293.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #6	CC(=O)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(O)C1O	4246.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #7	CC(=O)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(O)C1O	4300.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #8	CC(=O)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(O[Si](C)(C)C)C1O	4238.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TMS,isomer #9	CC(=O)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(O)C1O[Si](C)(C)C	4283.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #1	CC(=O)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[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4164.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #10	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4222.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #11	CC(=O)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[Si](C)(C)C)C(O)C1O	4181.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #12	CC(=O)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(O[Si](C)(C)C)C1O	4188.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #13	CC(=O)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(O)C1O[Si](C)(C)C	4173.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #14	CC(=O)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(O[Si](C)(C)C)C1O	4221.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #15	CC(=O)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(O)C1O[Si](C)(C)C	4244.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #16	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4212.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #17	CC(=O)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(O[Si](C)(C)C)C1O	4261.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #18	CC(=O)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(O)C1O[Si](C)(C)C	4290.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #19	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4240.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #2	CC(=O)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[Si](C)(C)C)C(O)C1O	4256.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #20	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4362.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #21	CC(=O)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[Si](C)(C)C)C(O)C1O	4220.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #22	CC(=O)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(O[Si](C)(C)C)C1O	4146.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #23	CC(=O)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(O)C1O[Si](C)(C)C	4190.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #24	CC(=O)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(O[Si](C)(C)C)C1O	4208.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #25	CC(=O)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(O)C1O[Si](C)(C)C	4236.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #26	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4197.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #27	CC(=O)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(O[Si](C)(C)C)C1O	4194.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #28	CC(=O)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(O)C1O[Si](C)(C)C	4221.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #29	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4183.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #3	CC(=O)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(O[Si](C)(C)C)C1O	4183.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #30	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4334.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #31	CC(=O)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(O[Si](C)(C)C)C1O	4271.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #32	CC(=O)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(O)C1O[Si](C)(C)C	4291.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #33	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4258.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #34	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4297.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #35	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4310.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #4	CC(=O)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(O)C1O[Si](C)(C)C	4228.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #5	CC(=O)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[Si](C)(C)C)C(O)C1O	4194.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #6	CC(=O)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(O[Si](C)(C)C)C1O	4197.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #7	CC(=O)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(O)C1O[Si](C)(C)C	4185.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #8	CC(=O)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(O[Si](C)(C)C)C1O	4231.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),4TMS,isomer #9	CC(=O)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(O)C1O[Si](C)(C)C	4254.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #1	CC(=O)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[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4149.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #10	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4215.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #11	CC(=O)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[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4146.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #12	CC(=O)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[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4168.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #13	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4157.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #14	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4200.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #15	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4229.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #16	CC(=O)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[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4160.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #17	CC(=O)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[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4180.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #18	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4155.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #19	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4191.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #2	CC(=O)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[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4147.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #20	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4173.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #21	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4265.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #3	CC(=O)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[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4144.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #4	CC(=O)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[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4189.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #5	CC(=O)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[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4211.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #6	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4184.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #7	CC(=O)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[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4154.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #8	CC(=O)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[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4177.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),5TMS,isomer #9	CC(=O)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(O[Si](C)(C)C)C1O[Si](C)(C)C	4165.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TBDMS,isomer #1	CC(=O)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(O)C1O	4780.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TBDMS,isomer #2	CC(=O)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(O)C1O	4751.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TBDMS,isomer #3	CC(=O)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(O)C1O	4763.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TBDMS,isomer #4	CC(=O)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(O)C1O	4783.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TBDMS,isomer #5	CC(=O)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(O)C1O	4790.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4780.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),1TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4782.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4879.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #10	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	4828.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #11	CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	4844.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4830.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #13	CC(=O)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[Si](C)(C)C(C)(C)C)C(O)C1O	4832.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #14	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	4815.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #15	CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	4819.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #16	CC(=O)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[Si](C)(C)C(C)(C)C)C(O)C1O	4861.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #17	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	4843.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #18	CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	4848.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #19	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	4891.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4846.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #20	CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	4909.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4885.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4853.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #4	CC(=O)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[Si](C)(C)C(C)(C)C)C(O)C1O	4894.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #5	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O	4863.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #6	CC(=O)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(O)C1O[Si](C)(C)C(C)(C)C	4879.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4841.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4805.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),2TBDMS,isomer #9	CC(=O)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[Si](C)(C)C(C)(C)C)C(O)C1O	4858.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #1	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	4939.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #10	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4952.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #11	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4916.3	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #12	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4931.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #13	CC(=O)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[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4982.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #14	CC(=O)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[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5005.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #15	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4965.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #16	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4902.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #17	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4927.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #18	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4925.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #19	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4922.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #2	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4971.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #20	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4894.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #21	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4886.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #22	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4887.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #23	CC(=O)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[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4948.1	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #24	CC(=O)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[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4973.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #25	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4930.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #26	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4938.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #27	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4903.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #28	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4917.4	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #29	CC(=O)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[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4924.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #3	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4956.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #30	CC(=O)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[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4942.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #31	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4910.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #32	CC(=O)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[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4950.0	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #33	CC(=O)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[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4967.8	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #34	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4936.6	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #35	CC(=O)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(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5008.5	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #4	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4958.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #5	CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4950.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #6	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4931.9	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #7	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4925.2	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #8	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4919.7	Semi standard non polar	33892256
Quercetin 3-(6''-acetylglucoside),3TBDMS,isomer #9	CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4917.6	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-(6''-acetylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4s-9302600000-f494fa13550b7ba618ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-acetylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-052r-9520047000-be8db173dfe4b509c571	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-00di-0290000000-13a5838eccd043c2ee05	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-00di-0190000000-bc69081d7932fbe5129b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0a4i-0000090000-e91bd862197cd464a06b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0zfr-0049060000-86959a122efde7b8a724	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0a4i-0000090000-5b19f369805f4b051b28	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0a4i-0000090000-24c3118bb12a23ecba2e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0pb9-0029080000-e846f9d52e5a19d35edd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0udi-0049000000-f709b652b1b482e5c40f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0udi-0049000000-03831934447ce542d1f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-00di-0290000000-5c348401dc43fa860417	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0zfr-0049070000-2a62aa0773cac1406ac6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0udi-0049000000-459736398f831d5d387d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Negative-QTOF	splash10-0zfr-0049070000-be3b8937d5cd3120a308	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Positive-QTOF	splash10-0udi-0109010000-7b3482facb3f1c5b628e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 6V, Negative-QTOF	splash10-0pb9-0029080000-84b177ddd971e87bab0e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 10V, Positive-QTOF	splash10-0udr-1149640000-c1313c5360ec5da39a1f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 20V, Positive-QTOF	splash10-0udi-0159100000-e0f4e542e46e6e1ee291	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 40V, Positive-QTOF	splash10-0f79-4973000000-b125d734b77e8341a9de	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 10V, Negative-QTOF	splash10-0a4i-9114240000-c977b3f39380a79fc276	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 20V, Negative-QTOF	splash10-0pb9-9125100000-0c6a6d365f4c0678d51a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 40V, Negative-QTOF	splash10-0a4i-9442000000-7460548152f3aad22c88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 10V, Positive-QTOF	splash10-0a4i-0000090000-65d049c2498703a9530f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 20V, Positive-QTOF	splash10-0a4i-0000090000-7b9910304dbd769608a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 40V, Positive-QTOF	splash10-0zfr-1901130000-57a5748b40f813cf4aed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-acetylglucoside) 10V, Negative-QTOF	splash10-0a4i-0000090000-ab5da8ece152b0b927b6	2021-09-25	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

FDB016398

KNApSAcK ID

C00005955

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

15596585

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699071

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-(6''-acetylglucoside) (HMDB0037366)

MOL for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

3D MOL for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

3D SDF for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

3D-SDF for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

PDB for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

3D PDB for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

SMILES for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

INCHI for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

Structure for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

3D Structure for HMDB0037366 (Quercetin 3-(6''-acetylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra