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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:41:21 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037439

Secondary Accession Numbers

HMDB37439

Metabolite Identification

Common Name

Kaempferol 7-(6''-galloylglucoside)

Description

Kaempferol 7-(6''-galloylglucoside) belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. Based on a literature review very few articles have been published on Kaempferol 7-(6''-galloylglucoside).

Structure

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


  Mrv0541 05061309472D          

 43 47  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 10  1  2  0  0  0  0
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 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
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 12  4  1  0  0  0  0
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 35 22  2  0  0  0  0
 36 23  1  0  0  0  0
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 39 27  2  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 13  1  0  0  0  0
 41 28  1  0  0  0  0
 42 17  1  0  0  0  0
 42 26  1  0  0  0  0
 43 18  1  0  0  0  0
 43 28  1  0  0  0  0
M  END

HMDB0037439
     RDKit          3D
Kaempferol 7-(6''-galloylglucoside)
 67 71  0  0  0  0  0  0  0  0999 V2000
   -5.0456    0.6926   -1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -0.2475   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -1.0259   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -0.8404   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9961   -1.6339    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -0.3968    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -0.4575    0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.3568    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    1.3819   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.1572   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    3.1737   -2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.8630   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    2.5771   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.5492   -2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    2.2181   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0892    0.8076   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.0615    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7881   -1.9370    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9074   -0.4532   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467   -1.4658   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -1.6104   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3571   -2.6370    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 67  1  0
M  END


  Mrv0541 05061309472D          

 43 47  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
 10  1  2  0  0  0  0
 10  2  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 10  1  0  0  0  0
 26 24  2  0  0  0  0
 27 11  1  0  0  0  0
 28 25  1  0  0  0  0
 29 12  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  2  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 27  2  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 13  1  0  0  0  0
 41 28  1  0  0  0  0
 42 17  1  0  0  0  0
 42 26  1  0  0  0  0
 43 18  1  0  0  0  0
 43 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037439

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O15/c29-12-3-1-10(2-4-12)26-24(37)22(35)19-14(30)7-13(8-17(19)42-26)41-28-25(38)23(36)21(34)18(43-28)9-40-27(39)11-5-15(31)20(33)16(32)6-11/h1-8,18,21,23,25,28-34,36-38H,9H2

> <INCHI_KEY>
PJGFYRIIZPHDJQ-UHFFFAOYSA-N

> <FORMULA>
C28H24O15

> <MOLECULAR_WEIGHT>
600.4812

> <EXACT_MASS>
600.111520098

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
56.21427306523518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.7764005759999997

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.269108342113904

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.752715501815293

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678965823844716

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994

> <JCHEM_REFRACTIVITY>
142.7904

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037439
     RDKit          3D
Kaempferol 7-(6''-galloylglucoside)
 67 71  0  0  0  0  0  0  0  0999 V2000
   -5.0456    0.6926   -1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -0.2475   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -1.0259   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -0.8404   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.8397    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.6339    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -0.3968    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -0.4575    0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.3568    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    1.3819   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.1572   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    3.1737   -2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.8630   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    2.5771   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.5492   -2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    2.2181   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    2.9733   -1.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    1.1783   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200    0.7899   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    1.3416   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061    0.8379    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1727   -0.2359    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715   -0.7578    1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956   -0.8148    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268   -0.3023    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    0.5119    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.8076   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.0615    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.1114    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    0.2874    2.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.3494    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.2862    2.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.9370    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -1.2883    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074   -0.4532   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467   -1.4658   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -1.6104   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3571   -2.6370    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6765   -0.7614   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0408   -0.9852   -0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1372    0.2474   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0121    1.0812   -2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7650    0.3789   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.8742   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    0.1743   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -2.8401   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.4165   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.6314   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    3.8429   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    3.7369   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8951    2.1626   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    1.2979   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7915   -0.3982    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002   -1.6553    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.7895    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -0.7550    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    0.7271    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.5430    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -1.0857    3.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -3.1733    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -3.0013    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -1.6785    2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612   -2.0998    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626   -2.7565    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6739   -0.3822   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5957    1.8240   -2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3760    1.1905   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 33  5  1  0
 43 35  1  0
 28  9  1  0
 27 13  1  0
 25 19  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
 10 48  1  0
 12 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  1  0
 42 66  1  0
 43 67  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   10                                                       
CONECT    3    1   12                                                       
CONECT    4    2   12                                                       
CONECT    5   11   15                                                       
CONECT    6   11   16                                                       
CONECT    7   13   14                                                       
CONECT    8   13   17                                                       
CONECT    9   18   40                                                       
CONECT   10    1    2   26                                                  
CONECT   11    5    6   27                                                  
CONECT   12    3    4   29                                                  
CONECT   13    7    8   41                                                  
CONECT   14    7   19   30                                                  
CONECT   15    5   20   31                                                  
CONECT   16    6   20   32                                                  
CONECT   17    8   19   42                                                  
CONECT   18    9   21   43                                                  
CONECT   19   14   17   22                                                  
CONECT   20   15   16   33                                                  
CONECT   21   18   23   34                                                  
CONECT   22   19   24   35                                                  
CONECT   23   21   25   36                                                  
CONECT   24   22   26   37                                                  
CONECT   25   23   28   38                                                  
CONECT   26   10   24   42                                                  
CONECT   27   11   39   40                                                  
CONECT   28   25   41   43                                                  
CONECT   29   12                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   20                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   27                                                            
CONECT   40    9   27                                                       
CONECT   41   13   28                                                       
CONECT   42   17   26                                                       
CONECT   43   18   28                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0037439
HETATM    1  O1  UNL     1      -5.046   0.693  -1.880  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.473  -0.247  -1.166  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.536  -1.026  -0.526  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.151  -0.840  -0.617  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.366  -1.840   0.188  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.996  -1.634   0.077  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.574  -0.397   0.564  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.812  -0.458   0.669  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.743   0.357   0.063  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.404   1.382  -0.762  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.434   2.157  -1.333  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.070   3.174  -2.152  1.00  0.00           O  
HETATM   13  C8  UNL     1       3.745   1.863  -1.048  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.776   2.577  -1.571  1.00  0.00           C  
HETATM   15  O6  UNL     1       4.590   3.549  -2.348  1.00  0.00           O  
HETATM   16  C10 UNL     1       6.099   2.218  -1.234  1.00  0.00           C  
HETATM   17  O7  UNL     1       7.097   2.973  -1.791  1.00  0.00           O  
HETATM   18  C11 UNL     1       6.376   1.178  -0.401  1.00  0.00           C  
HETATM   19  C12 UNL     1       7.720   0.790  -0.039  1.00  0.00           C  
HETATM   20  C13 UNL     1       8.884   1.342  -0.438  1.00  0.00           C  
HETATM   21  C14 UNL     1      10.106   0.838   0.014  1.00  0.00           C  
HETATM   22  C15 UNL     1      10.173  -0.236   0.880  1.00  0.00           C  
HETATM   23  O8  UNL     1      11.372  -0.758   1.345  1.00  0.00           O  
HETATM   24  C16 UNL     1       8.996  -0.815   1.299  1.00  0.00           C  
HETATM   25  C17 UNL     1       7.827  -0.302   0.842  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.325   0.512   0.084  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.089   0.808  -0.199  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.085   0.061   0.350  1.00  0.00           C  
HETATM   29  C20 UNL     1      -1.113  -0.111   1.953  1.00  0.00           C  
HETATM   30  O10 UNL     1      -0.086   0.287   2.827  1.00  0.00           O  
HETATM   31  C21 UNL     1      -1.723  -1.349   2.550  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.699  -2.286   2.732  1.00  0.00           O  
HETATM   33  C22 UNL     1      -2.788  -1.937   1.611  1.00  0.00           C  
HETATM   34  O12 UNL     1      -3.968  -1.288   1.910  1.00  0.00           O  
HETATM   35  C23 UNL     1      -6.907  -0.453  -1.061  1.00  0.00           C  
HETATM   36  C24 UNL     1      -7.447  -1.466  -0.293  1.00  0.00           C  
HETATM   37  C25 UNL     1      -8.816  -1.610  -0.234  1.00  0.00           C  
HETATM   38  O13 UNL     1      -9.357  -2.637   0.545  1.00  0.00           O  
HETATM   39  C26 UNL     1      -9.676  -0.761  -0.929  1.00  0.00           C  
HETATM   40  O14 UNL     1     -11.041  -0.985  -0.808  1.00  0.00           O  
HETATM   41  C27 UNL     1      -9.137   0.247  -1.694  1.00  0.00           C  
HETATM   42  O15 UNL     1     -10.012   1.081  -2.378  1.00  0.00           O  
HETATM   43  C28 UNL     1      -7.765   0.379  -1.743  1.00  0.00           C  
HETATM   44  H1  UNL     1      -2.882  -0.874  -1.692  1.00  0.00           H  
HETATM   45  H2  UNL     1      -2.879   0.174  -0.254  1.00  0.00           H  
HETATM   46  H3  UNL     1      -2.552  -2.840  -0.285  1.00  0.00           H  
HETATM   47  H4  UNL     1      -0.866   0.416  -0.091  1.00  0.00           H  
HETATM   48  H5  UNL     1       0.375   1.631  -1.000  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.507   3.843  -2.664  1.00  0.00           H  
HETATM   50  H7  UNL     1       6.882   3.737  -2.403  1.00  0.00           H  
HETATM   51  H8  UNL     1       8.895   2.163  -1.098  1.00  0.00           H  
HETATM   52  H9  UNL     1      11.042   1.298  -0.319  1.00  0.00           H  
HETATM   53  H10 UNL     1      11.792  -0.398   2.208  1.00  0.00           H  
HETATM   54  H11 UNL     1       9.000  -1.655   1.975  1.00  0.00           H  
HETATM   55  H12 UNL     1       6.915  -0.790   1.199  1.00  0.00           H  
HETATM   56  H13 UNL     1       3.345  -0.755   1.007  1.00  0.00           H  
HETATM   57  H14 UNL     1      -1.831   0.727   1.921  1.00  0.00           H  
HETATM   58  H15 UNL     1       0.371  -0.543   3.169  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.205  -1.086   3.493  1.00  0.00           H  
HETATM   60  H17 UNL     1      -0.929  -3.173   2.330  1.00  0.00           H  
HETATM   61  H18 UNL     1      -2.908  -3.001   1.950  1.00  0.00           H  
HETATM   62  H19 UNL     1      -4.344  -1.678   2.719  1.00  0.00           H  
HETATM   63  H20 UNL     1      -6.761  -2.100   0.228  1.00  0.00           H  
HETATM   64  H21 UNL     1     -10.363  -2.757   0.599  1.00  0.00           H  
HETATM   65  H22 UNL     1     -11.674  -0.382  -1.303  1.00  0.00           H  
HETATM   66  H23 UNL     1      -9.596   1.824  -2.941  1.00  0.00           H  
HETATM   67  H24 UNL     1      -7.376   1.190  -2.360  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   35
CONECT    3    4
CONECT    4    5   44   45
CONECT    5    6   33   46
CONECT    6    7
CONECT    7    8   29   47
CONECT    8    9
CONECT    9   10   10   28
CONECT   10   11   48
CONECT   11   12   13   13
CONECT   12   49
CONECT   13   14   27
CONECT   14   15   15   16
CONECT   16   17   18   18
CONECT   17   50
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23   24
CONECT   23   53
CONECT   24   25   25   54
CONECT   25   55
CONECT   26   27
CONECT   27   28   28
CONECT   28   56
CONECT   29   30   31   57
CONECT   30   58
CONECT   31   32   33   59
CONECT   32   60
CONECT   33   34   61
CONECT   34   62
CONECT   35   36   36   43
CONECT   36   37   63
CONECT   37   38   39   39
CONECT   38   64
CONECT   39   40   41
CONECT   40   65
CONECT   41   42   43   43
CONECT   42   66
CONECT   43   67
END

HMDB0037439
     RDKit          3D
Kaempferol 7-(6''-galloylglucoside)
 67 71  0  0  0  0  0  0  0  0999 V2000
   -5.0456    0.6926   -1.8805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -0.2475   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5358   -1.0259   -0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -0.8404   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661   -1.8397    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.6339    0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -0.3968    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -0.4575    0.6691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    0.3568    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    1.3819   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.1572   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700    3.1737   -2.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    1.8630   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    2.5771   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902    3.5492   -2.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    2.2181   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0973    2.9733   -1.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    1.1783   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200    0.7899   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836    1.3416   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1061    0.8379    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1727   -0.2359    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3715   -0.7578    1.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956   -0.8148    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8268   -0.3023    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248    0.5119    0.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.8076   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    0.0615    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.1114    1.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    0.2874    2.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230   -1.3494    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -2.2862    2.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.9370    1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -1.2883    1.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074   -0.4532   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4467   -1.4658   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -1.6104   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3571   -2.6370    0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6765   -0.7614   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0408   -0.9852   -0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1372    0.2474   -1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0121    1.0812   -2.3782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7650    0.3789   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.8742   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    0.1743   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -2.8401   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.4165   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    1.6314   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    3.8429   -2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8817    3.7369   -2.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8951    2.1626   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424    1.2979   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7915   -0.3982    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002   -1.6553    1.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -0.7895    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -0.7550    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    0.7271    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.5430    3.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -1.0857    3.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -3.1733    2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -3.0013    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -1.6785    2.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612   -2.0998    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626   -2.7565    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6739   -0.3822   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5957    1.8240   -2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3760    1.1905   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
  7 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
  2 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 33  5  1  0
 43 35  1  0
 28  9  1  0
 27 13  1  0
 25 19  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
 10 48  1  0
 12 49  1  0
 17 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 36 63  1  0
 38 64  1  0
 40 65  1  0
 42 66  1  0
 43 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₂₈H₂₄O₁₅

Average Molecular Weight

600.4812

Monoisotopic Molecular Weight

600.111520098

IUPAC Name

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

Traditional Name

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

CAS Registry Number

85933-23-9

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O

InChI Identifier

InChI=1S/C28H24O15/c29-12-3-1-10(2-4-12)26-24(37)22(35)19-14(30)7-13(8-17(19)42-26)41-28-25(38)23(36)21(34)18(43-28)9-40-27(39)11-5-15(31)20(33)16(32)6-11/h1-8,18,21,23,25,28-34,36-38H,9H2

InChI Key

PJGFYRIIZPHDJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavanones

Alternative Parents

Substituents

6-prenylated flavanone
Pyranoflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140306 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037439)
Cytoplasm (HMDB: HMDB0037439)

Source

Exogenous

Exogenous (HMDB: HMDB0037439)

Food

Food (HMDB: HMDB0037439)

Endogenous

Plant

Plant (HMDB: HMDB0037439)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037439)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.44 g/L	ALOGPS
logP	2.16	ALOGPS
logP	1.78	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	142.79 m³·mol⁻¹	ChemAxon
Polarizability	56.21 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	233.692	31661259
DarkChem	[M-H]-	227.46	31661259
DeepCCS	[M+H]+	227.494	30932474
DeepCCS	[M-H]-	225.669	30932474
DeepCCS	[M-2H]-	258.91	30932474
DeepCCS	[M+Na]+	233.136	30932474
AllCCS	[M+H]+	230.7	32859911
AllCCS	[M+H-H2O]+	229.4	32859911
AllCCS	[M+NH4]+	231.9	32859911
AllCCS	[M+Na]+	232.2	32859911
AllCCS	[M-H]-	225.8	32859911
AllCCS	[M+Na-2H]-	227.5	32859911
AllCCS	[M+HCOO]-	229.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.17 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8342 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	93.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2367.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	177.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	123.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	129.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	582.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	509.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	460.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	770.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	466.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1643.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	371.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	279.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	312.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 7-(6''-galloylglucoside)	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O	7102.5	Standard polar	33892256
Kaempferol 7-(6''-galloylglucoside)	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O	5208.4	Standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside)	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O	5865.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kaempferol 7-(6''-galloylglucoside),1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	5800.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5770.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5795.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5782.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5776.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TMS,isomer #6	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=CC(O)=C2C1=O	5755.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5791.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TMS,isomer #8	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5786.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	5708.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #10	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5663.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #11	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=CC(O)=C2C1=O	5651.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5680.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #13	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5693.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5672.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5619.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5687.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5692.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5690.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5610.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5690.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5646.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5612.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5667.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5664.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #24	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5682.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5678.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #26	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5632.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5664.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #28	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5671.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5695.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5673.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5679.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	5657.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5694.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #7	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5702.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5676.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5652.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5535.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5530.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5487.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5431.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5416.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5433.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5435.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	5518.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5548.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5509.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #19	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5483.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5522.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5507.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #21	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5538.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5581.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5462.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5464.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5494.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5536.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5500.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5449.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5427.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5555.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #30	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5452.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5456.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #32	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	5520.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #33	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5555.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5514.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #35	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5491.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5519.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #37	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5584.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5579.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5438.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #4	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O)=C2C1=O	5551.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5467.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5482.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5465.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5403.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5462.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5482.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5468.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5417.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5495.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5441.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5583.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5518.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5520.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5466.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5457.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #54	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5403.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #55	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5437.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #56	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5447.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5443.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #58	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5470.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5488.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5630.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5538.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #61	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	5509.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #62	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5496.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5542.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5447.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5446.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5474.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5325.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5410.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5481.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5422.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #13	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=CC(O[Si](C)(C)C)=C2C1=O	5399.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5427.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #15	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O)=C2C1=O	5480.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5515.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5225.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5260.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5339.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5345.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5255.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5213.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5259.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5357.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5256.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5222.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5288.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5251.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5375.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5367.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5366.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5333.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5287.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #32	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5206.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5259.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	5308.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5226.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	5323.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5341.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5427.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #39	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	5400.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5451.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5337.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5430.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5277.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5308.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5357.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5300.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5262.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5313.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5380.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5301.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5357.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5267.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5332.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5295.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5397.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5386.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5350.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5323.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #57	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5245.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5284.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #59	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	5322.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5322.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5276.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #61	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	5350.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #62	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5354.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #63	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5438.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #64	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O	5422.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #65	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5374.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #66	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5453.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5265.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #68	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5296.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5249.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5300.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5208.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #71	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5308.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #72	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5263.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #73	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5335.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5318.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5281.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5267.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #77	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5286.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #78	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5252.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #79	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5338.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5311.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #80	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5326.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #81	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5289.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #82	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5278.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #83	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5312.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #84	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5364.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #85	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5325.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #86	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5349.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #87	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5240.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #88	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C)=C4C(=O)C(O[Si](C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5263.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #89	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5295.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5335.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #90	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5305.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),4TMS,isomer #91	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5396.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C1O	6053.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	6033.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5988.8	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1O	6012.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	5966.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=CC(O)=C2C1=O	5970.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5984.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	6055.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6156.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	6101.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=CC(O)=C2C1=O	6102.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	6121.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6153.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	6091.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	6086.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	6126.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	6126.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6121.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6078.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6117.0	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O[Si](C)(C)C(C)(C)C)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1O	6108.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1O	6095.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	6136.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	6136.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	6121.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	6118.3	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	6083.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	6120.5	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O	6120.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6139.6	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6143.4	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1)O2	6113.2	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)OC2=CC(OC3OC(COC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=CC(O)=C2C1=O	6111.7	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	6136.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6156.9	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6109.1	Semi standard non polar	33892256
Kaempferol 7-(6''-galloylglucoside),2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)C(O)=C(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6122.4	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 - Kaempferol 7-(6''-galloylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4973330000-19a3c0f133bb6d38240a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (1 TMS) - 70eV, Positive	splash10-0udr-3944212000-513f01aa60a33e9ea9b7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kaempferol 7-(6''-galloylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 10V, Positive-QTOF	splash10-0f80-0390222000-0ef3e72bce807205a09d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 20V, Positive-QTOF	splash10-000i-0190000000-13ee360dbdc4fc45ae50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 40V, Positive-QTOF	splash10-0ktr-0980000000-37697b777e5185af0e74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 10V, Negative-QTOF	splash10-014s-0961160000-4ad8aa39ae2acb7567df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 20V, Negative-QTOF	splash10-00kr-0970000000-40f8d744eb5446f32c56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 40V, Negative-QTOF	splash10-014r-0980000000-04506d5a8ab5bc9c4f9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 10V, Positive-QTOF	splash10-0udi-0000009000-1e15cd3fb637e77d49db	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 20V, Positive-QTOF	splash10-0udi-0000009000-75c2a09ae4a75465faae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 40V, Positive-QTOF	splash10-0gb9-2000912000-ab3e044a889dfa83a57e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 10V, Negative-QTOF	splash10-0002-0000090000-19dc3e2fb15e7b3ffbae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 20V, Negative-QTOF	splash10-00kb-0000590000-dc5d6cbf792918c15fe5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 7-(6''-galloylglucoside) 40V, Negative-QTOF	splash10-014i-1200940000-b8e078b59fa9524badba	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016497

KNApSAcK ID

C00005872

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74978085

PDB ID

Not Available

ChEBI ID

136617

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kaempferol 7-(6''-galloylglucoside) (HMDB0037439)

MOL for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

3D MOL for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

3D SDF for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

3D-SDF for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

PDB for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

3D PDB for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

SMILES for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

INCHI for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

Structure for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

3D Structure for HMDB0037439 (Kaempferol 7-(6''-galloylglucoside))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra