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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:36:39 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037368

Secondary Accession Numbers

HMDB37368

Metabolite Identification

Common Name

Quercetin 3-(6''-malonyl-glucoside)

Description

Quercetin 3-(6''-malonyl-glucoside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-(6''-malonyl-glucoside) is found, on average, in the highest concentration within lettuces (Lactuca sativa). Quercetin 3-(6''-malonyl-glucoside) has also been detected, but not quantified in, endives (Cichorium endivia) and pears (Pyrus communis). This could make quercetin 3-(6''-malonyl-glucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Quercetin 3-(6''-malonyl-glucoside).

Structure

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

  Mrv1652309291714452D          

 39 42  0  0  0  0            999 V2000
   12.8605   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0025   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
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 38 24  1  0  0  0  0
 39 23  1  0  0  0  0
 39 24  1  0  0  0  0
M  END

HMDB0037368
     RDKit          3D
Quercetin 3-(6''-malonyl-glucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
    4.6645   -3.3116   -6.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -3.5007   -5.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3762   -1.2326   -2.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    0.1659   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.6170   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.2626   -1.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.3513   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.6145   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0785    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8262   -4.1039    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1781   -1.3099    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -1.9556   -0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    1.1723    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    2.4535    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.3974    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.8959    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.3068    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -0.9315    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3750   -0.7209    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4304    2.7166   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3642    2.9237    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.8062    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1225   -0.9658    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 13 14  2  0
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 14 23  1  0
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 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 11 34  1  0
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 36 37  1  0
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 31 24  1  0
  3 40  1  0
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 39 61  1  0
M  END

  Mrv1652309291714452D          

 39 42  0  0  0  0            999 V2000
   12.8605   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0025   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
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 35 21  1  0  0  0  0
 36  7  1  0  0  0  0
 36 16  1  0  0  0  0
 37 13  1  0  0  0  0
 37 22  1  0  0  0  0
 38 14  1  0  0  0  0
 38 24  1  0  0  0  0
 39 23  1  0  0  0  0
 39 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037368

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)

> <INCHI_KEY>
NBQPHANHNTWDML-UHFFFAOYSA-N

> <FORMULA>
C24H22O15

> <MOLECULAR_WEIGHT>
550.4225

> <EXACT_MASS>
550.095870034

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.082161875708245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.18851856033333286

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.372951500859194

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4854665081416645

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030749341817

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994

> <JCHEM_REFRACTIVITY>
124.77109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037368
     RDKit          3D
Quercetin 3-(6''-malonyl-glucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
    4.6645   -3.3116   -6.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -3.5007   -5.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299   -3.9619   -4.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -3.2367   -3.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -1.8150   -3.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -1.0283   -4.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -1.2326   -2.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    0.1659   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.6170   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.2626   -1.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.3513   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.6145   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0785    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    0.8446    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    2.2728    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    2.8387    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.1766    2.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    5.0012    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    6.3551    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    4.4737    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    5.2917   -0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    3.0924    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.2128    1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -1.0527    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -1.5379    2.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -2.8982    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   -3.3592    3.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -3.7585    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -3.2251    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -4.1039    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -1.8857    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -1.3099    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -1.9556   -0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    1.1723    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    2.4535    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.3974    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.8959    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.3068    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -0.9315    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -3.5645   -4.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -3.5661   -4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -3.9214   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.6598   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.3995   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.7560   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.7209    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660    2.1977    3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    4.5778    3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    7.0871    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    6.2796   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    2.7166   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -0.8590    3.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -3.6819    4.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -4.8015    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -3.9963   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    1.1649    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    2.9237    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.8062    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.5217    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    1.0518    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -0.9658    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 11 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  9  1  0
 32 13  1  0
 22 15  1  0
 31 24  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
 38 60  1  0
 39 61  1  0
M  END

HEADER    PROTEIN                                 29-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-SEP-17         0                                  
HETATM    1  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.671   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.671  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.671  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.671  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.671  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.671   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      26.674  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      24.006  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.671 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   10                                                       
CONECT    3    8   11                                                       
CONECT    4    9   12                                                       
CONECT    5    9   13                                                       
CONECT    6   15   16                                                       
CONECT    7   14   36                                                       
CONECT    8    1    3   22                                                  
CONECT    9    4    5   25                                                  
CONECT   10    2   11   26                                                  
CONECT   11    3   10   27                                                  
CONECT   12    4   17   28                                                  
CONECT   13    5   17   37                                                  
CONECT   14    7   18   38                                                  
CONECT   15    6   29   30                                                  
CONECT   16    6   31   36                                                  
CONECT   17   12   13   19                                                  
CONECT   18   14   20   32                                                  
CONECT   19   17   23   33                                                  
CONECT   20   18   21   34                                                  
CONECT   21   20   24   35                                                  
CONECT   22    8   23   37                                                  
CONECT   23   19   22   39                                                  
CONECT   24   21   38   39                                                  
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   15                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36    7   16                                                       
CONECT   37   13   22                                                       
CONECT   38   14   24                                                       
CONECT   39   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0037368
HETATM    1  O1  UNL     1       4.665  -3.312  -6.207  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.055  -3.501  -5.027  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.330  -3.962  -4.815  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.167  -3.237  -3.866  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.144  -1.815  -3.532  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.871  -1.028  -4.202  1.00  0.00           O  
HETATM    7  O4  UNL     1       3.376  -1.233  -2.523  1.00  0.00           O  
HETATM    8  C4  UNL     1       3.415   0.166  -2.289  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.515   0.617  -1.181  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.210   0.263  -1.439  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.365   0.351  -0.361  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.983   0.614  -0.681  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.931   0.078   0.181  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.559   0.845   1.084  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.388   2.273   1.263  1.00  0.00           C  
HETATM   16  C10 UNL     1      -2.917   2.839   2.448  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.896   4.177   2.692  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.326   5.001   1.727  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.339   6.355   2.038  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.809   4.474   0.579  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.236   5.292  -0.392  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.840   3.092   0.347  1.00  0.00           C  
HETATM   23  O9  UNL     1      -3.429   0.213   1.880  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.692  -1.053   1.826  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.626  -1.538   2.736  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.901  -2.898   2.671  1.00  0.00           C  
HETATM   27  O10 UNL     1      -5.844  -3.359   3.597  1.00  0.00           O  
HETATM   28  C18 UNL     1      -4.319  -3.759   1.787  1.00  0.00           C  
HETATM   29  C19 UNL     1      -3.383  -3.225   0.887  1.00  0.00           C  
HETATM   30  O11 UNL     1      -2.826  -4.104   0.021  1.00  0.00           O  
HETATM   31  C20 UNL     1      -3.082  -1.886   0.916  1.00  0.00           C  
HETATM   32  C21 UNL     1      -2.178  -1.310   0.071  1.00  0.00           C  
HETATM   33  O12 UNL     1      -1.572  -1.956  -0.782  1.00  0.00           O  
HETATM   34  C22 UNL     1       0.874   1.172   0.764  1.00  0.00           C  
HETATM   35  O13 UNL     1       1.254   2.454   0.475  1.00  0.00           O  
HETATM   36  C23 UNL     1       2.099   0.397   1.287  1.00  0.00           C  
HETATM   37  O14 UNL     1       1.616  -0.896   1.582  1.00  0.00           O  
HETATM   38  C24 UNL     1       3.068   0.307   0.155  1.00  0.00           C  
HETATM   39  O15 UNL     1       3.695  -0.932   0.251  1.00  0.00           O  
HETATM   40  H1  UNL     1       6.814  -3.565  -4.004  1.00  0.00           H  
HETATM   41  H2  UNL     1       3.138  -3.566  -4.193  1.00  0.00           H  
HETATM   42  H3  UNL     1       4.462  -3.921  -3.065  1.00  0.00           H  
HETATM   43  H4  UNL     1       3.180   0.660  -3.255  1.00  0.00           H  
HETATM   44  H5  UNL     1       4.491   0.399  -2.058  1.00  0.00           H  
HETATM   45  H6  UNL     1       2.519   1.756  -1.274  1.00  0.00           H  
HETATM   46  H7  UNL     1       0.375  -0.721   0.096  1.00  0.00           H  
HETATM   47  H8  UNL     1      -3.366   2.198   3.201  1.00  0.00           H  
HETATM   48  H9  UNL     1      -3.310   4.578   3.609  1.00  0.00           H  
HETATM   49  H10 UNL     1      -1.977   7.087   1.461  1.00  0.00           H  
HETATM   50  H11 UNL     1      -1.225   6.280  -0.224  1.00  0.00           H  
HETATM   51  H12 UNL     1      -1.430   2.717  -0.572  1.00  0.00           H  
HETATM   52  H13 UNL     1      -5.085  -0.859   3.425  1.00  0.00           H  
HETATM   53  H14 UNL     1      -5.528  -3.682   4.487  1.00  0.00           H  
HETATM   54  H15 UNL     1      -4.584  -4.801   1.798  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.173  -3.996  -0.687  1.00  0.00           H  
HETATM   56  H17 UNL     1       0.169   1.165   1.609  1.00  0.00           H  
HETATM   57  H18 UNL     1       1.364   2.924   1.343  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.499   0.806   2.210  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.004  -1.522   0.946  1.00  0.00           H  
HETATM   60  H21 UNL     1       3.903   1.052   0.352  1.00  0.00           H  
HETATM   61  H22 UNL     1       4.123  -0.966   1.147  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   40
CONECT    4    5   41   42
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   43   44
CONECT    9   10   38   45
CONECT   10   11
CONECT   11   12   34   46
CONECT   12   13
CONECT   13   14   14   32
CONECT   14   15   23
CONECT   15   16   16   22
CONECT   16   17   47
CONECT   17   18   18   48
CONECT   18   19   20
CONECT   19   49
CONECT   20   21   22   22
CONECT   21   50
CONECT   22   51
CONECT   23   24
CONECT   24   25   25   31
CONECT   25   26   52
CONECT   26   27   28   28
CONECT   27   53
CONECT   28   29   54
CONECT   29   30   31   31
CONECT   30   55
CONECT   31   32
CONECT   32   33   33
CONECT   34   35   36   56
CONECT   35   57
CONECT   36   37   38   58
CONECT   37   59
CONECT   38   39   60
CONECT   39   61
END

HMDB0037368
     RDKit          3D
Quercetin 3-(6''-malonyl-glucoside)
 61 64  0  0  0  0  0  0  0  0999 V2000
    4.6645   -3.3116   -6.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551   -3.5007   -5.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299   -3.9619   -4.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -3.2367   -3.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -1.8150   -3.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708   -1.0283   -4.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -1.2326   -2.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    0.1659   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149    0.6170   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    0.2626   -1.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.3513   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.6145   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0785    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    0.8446    1.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    2.2728    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    2.8387    2.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964    4.1766    2.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    5.0012    1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389    6.3551    2.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    4.4737    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    5.2917   -0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    3.0924    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292    0.2128    1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -1.0527    1.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261   -1.5379    2.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -2.8982    2.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8442   -3.3592    3.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191   -3.7585    1.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3826   -3.2251    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -4.1039    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -1.8857    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -1.3099    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -1.9556   -0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739    1.1723    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    2.4535    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.3974    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.8959    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.3068    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -0.9315    0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -3.5645   -4.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -3.5661   -4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -3.9214   -3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.6598   -3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.3995   -2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    1.7560   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750   -0.7209    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660    2.1977    3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097    4.5778    3.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773    7.0871    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    6.2796   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    2.7166   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -0.8590    3.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -3.6819    4.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -4.8015    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -3.9963   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    1.1649    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    2.9237    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.8062    2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -1.5217    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    1.0518    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -0.9658    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 14 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 11 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38  9  1  0
 32 13  1  0
 22 15  1  0
 31 24  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
 11 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 30 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
 38 60  1  0
 39 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6''-O-Malonylisoquercitrin	HMDB
Quercetin 3-O-(6"-malonyl-glucoside)	HMDB
Quercetin 3-O-(6''-O-malonyl)-beta-D-glucoside	HMDB
Quercetin 3-O-(6-O-malonyl-beta-D-glucoside)	HMDB
Quercetin 3-O-malonylglucoside	HMDB
Quercetin-3-O-(6''-malonylglucoside)	HMDB
3-[(6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoate	Generator

Chemical Formula

C₂₄H₂₂O₁₅

Average Molecular Weight

550.4225

Monoisotopic Molecular Weight

550.095870034

IUPAC Name

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

Traditional Name

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

CAS Registry Number

96862-01-0

SMILES

OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1O

InChI Identifier

InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)

InChI Key

NBQPHANHNTWDML-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
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Benzenoid
Monocyclic benzene moiety
1,3-dicarbonyl compound
Dicarboxylic acid or derivatives
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037368)
Cytoplasm (HMDB: HMDB0037368)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037368)

Source

Exogenous

Exogenous (HMDB: HMDB0037368)

Food

Food (HMDB: HMDB0037368)

Vegetable

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Endive (FooDB: FOOD00048)

Fruit

Pome

Pear (FooDB: FOOD00152)

Endogenous

Plant

Plant (HMDB: HMDB0037368)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037368)

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	1.16 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.19	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	124.77 m³·mol⁻¹	ChemAxon
Polarizability	50.08 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]+	213.903	30932474
DeepCCS	[M-H]-	211.508	30932474
DeepCCS	[M-2H]-	244.556	30932474
DeepCCS	[M+Na]+	219.816	30932474
AllCCS	[M+H]+	218.8	32859911
AllCCS	[M+H-H2O]+	217.1	32859911
AllCCS	[M+NH4]+	220.3	32859911
AllCCS	[M+Na]+	220.7	32859911
AllCCS	[M-H]-	217.1	32859911
AllCCS	[M+Na-2H]-	218.3	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(6''-malonyl-glucoside)	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1O	7218.7	Standard polar	33892256
Quercetin 3-(6''-malonyl-glucoside)	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1O	4445.2	Standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside)	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C1O	5105.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Quercetin 3-(6''-malonyl-glucoside),1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	5008.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	5002.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4926.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5029.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4969.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4964.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4977.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TMS,isomer #8	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)CC(=O)O)C(O)C1O	5009.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4925.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4839.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4910.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4867.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #13	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4940.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #14	C[Si](C)(C)OC(=O)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	4751.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #15	C[Si](C)(C)OC(=O)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	4730.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #16	C[Si](C)(C)OC(=O)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	4798.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #17	C[Si](C)(C)OC(=O)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	4762.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #18	C[Si](C)(C)OC(=O)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	4807.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4854.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #2	C[Si](C)(C)OC(=O)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	4782.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4916.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4858.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4845.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4826.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #24	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4811.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4872.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #26	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4841.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4817.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4856.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4843.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4827.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4898.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4857.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #7	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C	4917.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #8	C[Si](C)(C)OC(=O)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	4801.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4853.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #1	C[Si](C)(C)OC(=O)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	4734.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #10	C[Si](C)(C)OC(=O)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	4643.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #11	C[Si](C)(C)OC(=O)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	4735.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4682.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4656.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4767.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4694.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4662.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4634.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4757.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4706.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4764.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4814.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4788.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #22	C[Si](C)(C)OC(=O)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	4646.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #23	C[Si](C)(C)OC(=O)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	4626.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #24	C[Si](C)(C)OC(=O)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	4709.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #25	C[Si](C)(C)OC(=O)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	4673.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #26	C[Si](C)(C)OC(=O)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	4780.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4732.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4702.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4796.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4754.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4723.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4714.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4680.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #33	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4780.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4737.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4846.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4826.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #37	C[Si](C)(C)OC(=O)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	4616.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #38	C[Si](C)(C)OC(=O)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	4605.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #39	C[Si](C)(C)OC(=O)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	4577.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4811.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #40	C[Si](C)(C)OC(=O)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	4658.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #41	C[Si](C)(C)OC(=O)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	4588.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #42	C[Si](C)(C)OC(=O)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	4557.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #43	C[Si](C)(C)OC(=O)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	4640.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #44	C[Si](C)(C)OC(=O)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	4635.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #45	C[Si](C)(C)OC(=O)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	4718.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #46	C[Si](C)(C)OC(=O)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	4682.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4748.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4651.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4630.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4785.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4743.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4728.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4706.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4712.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4668.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #55	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4695.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4732.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4895.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #7	C[Si](C)(C)OC(=O)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	4600.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #8	C[Si](C)(C)OC(=O)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	4582.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TMS,isomer #9	C[Si](C)(C)OC(=O)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	4678.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #1	C[Si](C)(C)OC(=O)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	4567.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4615.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #11	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4586.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #12	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4728.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #13	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4670.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4787.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4761.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #16	C[Si](C)(C)OC(=O)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	4503.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #17	C[Si](C)(C)OC(=O)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	4483.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #18	C[Si](C)(C)OC(=O)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	4455.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #19	C[Si](C)(C)OC(=O)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	4575.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #2	C[Si](C)(C)OC(=O)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	4555.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #20	C[Si](C)(C)OC(=O)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	4469.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #21	C[Si](C)(C)OC(=O)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	4439.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #22	C[Si](C)(C)OC(=O)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	4562.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #23	C[Si](C)(C)OC(=O)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	4507.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #24	C[Si](C)(C)OC(=O)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	4653.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #25	C[Si](C)(C)OC(=O)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	4624.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #26	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4516.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4639.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4571.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4612.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #3	C[Si](C)(C)OC(=O)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	4639.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4536.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4681.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #32	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4503.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4627.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #34	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4596.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #35	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4683.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #36	C[Si](C)(C)OC(=O)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	4549.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #37	C[Si](C)(C)OC(=O)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	4522.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #38	C[Si](C)(C)OC(=O)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	4494.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #39	C[Si](C)(C)OC(=O)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	4611.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #4	C[Si](C)(C)OC(=O)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	4613.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #40	C[Si](C)(C)OC(=O)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	4507.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #41	C[Si](C)(C)OC(=O)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	4478.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #42	C[Si](C)(C)OC(=O)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	4599.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #43	C[Si](C)(C)OC(=O)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	4560.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #44	C[Si](C)(C)OC(=O)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	4688.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #45	C[Si](C)(C)OC(=O)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	4663.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #46	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4568.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #47	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4670.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4626.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4648.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #5	C[Si](C)(C)OC(=O)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	4734.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4596.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4704.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #52	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4554.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4656.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #54	C[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4631.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #55	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	4712.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #56	C[Si](C)(C)OC(=O)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	4511.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #57	C[Si](C)(C)OC(=O)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	4476.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #58	C[Si](C)(C)OC(=O)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	4575.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #59	C[Si](C)(C)OC(=O)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	4469.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4626.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #60	C[Si](C)(C)OC(=O)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	4542.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #61	C[Si](C)(C)OC(=O)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	4512.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #62	C[Si](C)(C)OC(=O)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	4457.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #63	C[Si](C)(C)OC(=O)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	4528.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #64	C[Si](C)(C)OC(=O)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	4495.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #65	C[Si](C)(C)OC(=O)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	4587.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #66	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	4594.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #67	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	4578.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #68	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4556.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #69	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	4660.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	4602.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #70	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)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	4623.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	4741.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C	4671.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	5259.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	5256.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	5214.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5227.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5201.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5205.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5224.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)CC(=O)O)C(O)C1O	5261.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5332.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5231.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5298.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5269.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)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)C1O	5343.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)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	5216.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)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	5185.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)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	5252.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)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	5218.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)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	5260.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5256.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)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	5241.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5308.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	5266.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5234.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	5241.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5209.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5277.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5239.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5228.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5271.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5253.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5223.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5286.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5255.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5327.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)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	5251.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5262.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)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	5320.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)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	5272.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)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	5333.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	5335.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	5299.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5340.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5289.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5300.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5261.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5312.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5318.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5331.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5392.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5357.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)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	5263.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)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	5229.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)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	5327.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)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	5286.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)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	5356.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	5335.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	5301.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	5354.6	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5304.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5300.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5301.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5262.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5324.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5332.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5403.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5369.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC(=O)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	5266.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC(=O)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	5306.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC(=O)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	5270.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5378.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #40	CC(C)(C)[Si](C)(C)OC(=O)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	5282.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OC(=O)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	5271.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #42	CC(C)(C)[Si](C)(C)OC(=O)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	5232.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #43	CC(C)(C)[Si](C)(C)OC(=O)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	5250.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC(=O)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	5287.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC(=O)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	5347.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC(=O)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	5308.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O)=C3)OC2=C1	5354.1	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	5358.5	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5317.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5347.3	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	5353.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5319.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	5329.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	5320.7	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5293.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #55	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5282.4	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5324.2	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)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)C1O[Si](C)(C)C(C)(C)C	5425.8	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)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	5256.0	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)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	5227.9	Semi standard non polar	33892256
Quercetin 3-(6''-malonyl-glucoside),3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)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	5309.3	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-(6''-malonyl-glucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-001a-9331320000-ecdb36df565117b7054b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-005l-9368058000-2e85d63b5323e4bafb69	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS ("Quercetin 3-(6''-malonyl-glucoside),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	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''-malonyl-glucoside) 6V, Positive-QTOF	splash10-0pb9-0005090000-55612ed998b832006bde	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 6V, Positive-QTOF	splash10-0udi-0109020000-057259dd124a6c4cfa67	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 6V, Negative-QTOF	splash10-0pb9-0005090000-947b183fdd402b86dd8f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 10V, Positive-QTOF	splash10-0udi-2137290000-02d37b3a8bcef1a17942	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 20V, Positive-QTOF	splash10-0udi-2049110000-c06984e126f64f60d033	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 40V, Positive-QTOF	splash10-0f79-4974000000-664b78d0e5bd221aad79	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 10V, Negative-QTOF	splash10-0ue9-9725380000-720a3b1435337f04c73a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 20V, Negative-QTOF	splash10-0udi-9848120000-fc5bad571d0ae689611c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 40V, Negative-QTOF	splash10-0zfr-5953000000-2e03d517c4c7d2874be3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 10V, Negative-QTOF	splash10-0002-0000090000-0d094d4aa508c2981b74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 20V, Negative-QTOF	splash10-0f6t-0300090000-f265d590b1a78d06387b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 40V, Negative-QTOF	splash10-0udi-1910030000-c363eda0a212c771a206	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 10V, Positive-QTOF	splash10-0udi-0000090000-32fb5c7bf9aef8c5ddb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 20V, Positive-QTOF	splash10-0udi-0000090000-cce98f5c0cc04e08a829	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Quercetin 3-(6''-malonyl-glucoside) 40V, Positive-QTOF	splash10-0udi-1900140000-7a5595c2cbde9250464a	2021-09-23	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14730813

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.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Quercetin 3-(6''-malonyl-glucoside) → Isorhamnetin 3-(6''-malonylglucoside)	details

Showing metabocard for Quercetin 3-(6''-malonyl-glucoside) (HMDB0037368)

MOL for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

3D MOL for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

3D SDF for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

3D-SDF for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

PDB for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

3D PDB for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

SMILES for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

INCHI for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

Structure for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

3D Structure for HMDB0037368 (Quercetin 3-(6''-malonyl-glucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions