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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:46:47 UTC

Update Date

2022-03-07 02:56:53 UTC

HMDB ID

HMDB0041129

Secondary Accession Numbers

HMDB41129

Metabolite Identification

Common Name

6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin

Description

6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin has been detected, but not quantified in, citrus. This could make 6''-O-(3-hydroxy-3-methylglutaroyl)astragalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin.

Structure

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


  Mrv0541 05061312242D          

 42 45  0  0  0  0            999 V2000
   -1.0164   -4.8395    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
    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
   -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
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -1.4289    0.0000    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
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  2  0  0  0  0
 26 23  1  0  0  0  0
 27  1  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 17  2  0  0  0  0
 32 17  1  0  0  0  0
 33 18  2  0  0  0  0
 34 20  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 27  1  0  0  0  0
 39 10  1  0  0  0  0
 39 18  1  0  0  0  0
 40 15  1  0  0  0  0
 40 24  1  0  0  0  0
 41 16  1  0  0  0  0
 41 26  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  1  0  0  0  0
M  END

HMDB0041129
     RDKit          3D
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin
 70 73  0  0  0  0  0  0  0  0999 V2000
   -7.7629   -1.3652   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4718   -0.0380    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5141    0.8557   -0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220    0.0164    1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580   -0.8856    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -0.4141    2.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9633   -2.2490    2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168    0.5946   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -0.2128   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -1.4031    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    0.2633   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -0.5174   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.4186   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.2846   -0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.6928   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    0.2258    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.2335    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.4206    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    1.7924    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    2.1901   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4657   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    4.4170   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601    5.7113   -1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383    4.0808   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    2.7748   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -0.1982    0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.4060    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714   -1.9813    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7463   -3.2710    2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -3.8320    2.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -4.0048    2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -3.4525    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -4.1981    1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -2.1512    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.5840    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.2225    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    1.2961   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.8734   -2.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.9951   -2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.1525   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    0.7532   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -0.2317   -2.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3552   -2.1825    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -1.3512   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -1.4628   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6263    0.7000   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6964   -0.0914    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    1.0752    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7836   -2.5798    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    0.7741   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1043    1.6100    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -0.8121    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -1.3859   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.3506   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6139    1.4760   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209    3.7613   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    5.9815   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    4.8350   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    2.5885    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -1.3949    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5442   -4.3201    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -5.0307    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -5.1504    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.4073   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.6907   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7281   -1.1066   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
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  9 10  2  0
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 39 40  1  0
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 41 42  1  0
 41 13  1  0
 35 17  1  0
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 34 27  1  0
  1 43  1  0
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  1 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
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 12 52  1  0
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 15 55  1  0
 20 56  1  0
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 31 63  1  0
 33 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
M  END


  Mrv0541 05061312242D          

 42 45  0  0  0  0            999 V2000
   -1.0164   -4.8395    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
    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  2  0  0  0  0
 26 23  1  0  0  0  0
 27  1  1  0  0  0  0
 27  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 17  2  0  0  0  0
 32 17  1  0  0  0  0
 33 18  2  0  0  0  0
 34 20  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 27  1  0  0  0  0
 39 10  1  0  0  0  0
 39 18  1  0  0  0  0
 40 15  1  0  0  0  0
 40 24  1  0  0  0  0
 41 16  1  0  0  0  0
 41 26  1  0  0  0  0
 42 25  1  0  0  0  0
 42 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041129

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)

> <INCHI_KEY>
ZALWWUJLKFBCQF-UHFFFAOYSA-N

> <FORMULA>
C27H28O15

> <MOLECULAR_WEIGHT>
592.5022

> <EXACT_MASS>
592.142820226

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
55.993277906950595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.07495990933333338

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.434786136679571

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.752258240486577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901482806

> <JCHEM_POLAR_SURFACE_AREA>
249.9699999999999

> <JCHEM_REFRACTIVITY>
137.94009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041129
     RDKit          3D
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin
 70 73  0  0  0  0  0  0  0  0999 V2000
   -7.7629   -1.3652   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4718   -0.0380    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5141    0.8557   -0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220    0.0164    1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580   -0.8856    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -0.4141    2.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9633   -2.2490    2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168    0.5946   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -0.2128   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -1.4031    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    0.2633   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -0.5174   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.4186   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.2846   -0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.6928   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    0.2258    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.2335    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.4206    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    1.7924    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    2.1901   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4657   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    4.4170   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601    5.7113   -1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383    4.0808   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    2.7748   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -0.1982    0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.4060    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714   -1.9813    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7463   -3.2710    2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -3.8320    2.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -4.0048    2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -3.4525    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -4.1981    1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -2.1512    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.5840    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.2225    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    1.2961   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.8734   -2.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.9951   -2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.1525   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    0.7532   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -0.2317   -2.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3552   -2.1825    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -1.3512   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -1.4628   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6263    0.7000   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6964   -0.0914    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    1.0752    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7836   -2.5798    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    0.7741   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1043    1.6100    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -0.8121    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -1.3859   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.3506   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    1.4657    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    1.4760   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209    3.7613   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    5.9815   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    4.8350   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    2.5885    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -1.3949    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5442   -4.3201    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -5.0307    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -5.1504    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.4073   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.6907   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    1.8260   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.9069   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.6846   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.1066   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 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
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 15 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 13  1  0
 35 17  1  0
 25 19  1  0
 34 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.897  -9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -7.700   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       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   0.000   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      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -9.240   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       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.437  -6.366   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   14                                                       
CONECT    7   13   15                                                       
CONECT    8   17   27                                                       
CONECT    9   18   27                                                       
CONECT   10   16   39                                                       
CONECT   11    2    3   24                                                  
CONECT   12    4    5   28                                                  
CONECT   13    6    7   29                                                  
CONECT   14    6   19   30                                                  
CONECT   15    7   19   40                                                  
CONECT   16   10   20   41                                                  
CONECT   17    8   31   32                                                  
CONECT   18    9   33   39                                                  
CONECT   19   14   15   21                                                  
CONECT   20   16   22   34                                                  
CONECT   21   19   25   35                                                  
CONECT   22   20   23   36                                                  
CONECT   23   22   26   37                                                  
CONECT   24   11   25   40                                                  
CONECT   25   21   24   42                                                  
CONECT   26   23   41   42                                                  
CONECT   27    1    8    9   38                                             
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   17                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   27                                                            
CONECT   39   10   18                                                       
CONECT   40   15   24                                                       
CONECT   41   16   26                                                       
CONECT   42   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0041129
HETATM    1  C1  UNL     1      -7.763  -1.365  -0.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.472  -0.038   0.095  1.00  0.00           C  
HETATM    3  O1  UNL     1      -8.514   0.856  -0.380  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.622   0.016   1.578  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.758  -0.886   2.346  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.720  -0.414   2.931  1.00  0.00           O  
HETATM    7  O3  UNL     1      -6.963  -2.249   2.506  1.00  0.00           O  
HETATM    8  C5  UNL     1      -6.217   0.595  -0.387  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.989  -0.213  -0.204  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.112  -1.403   0.170  1.00  0.00           O  
HETATM   11  O5  UNL     1      -3.729   0.263  -0.419  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.538  -0.517  -0.244  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.399   0.419  -0.579  1.00  0.00           C  
HETATM   14  O6  UNL     1      -0.206  -0.285  -0.428  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.836   0.693  -0.346  1.00  0.00           C  
HETATM   16  O7  UNL     1       1.981   0.226   0.067  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.108  -0.234   0.474  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.313   0.421   0.495  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.491   1.792   0.051  1.00  0.00           C  
HETATM   20  C13 UNL     1       5.788   2.190  -0.293  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.116   3.466  -0.667  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.135   4.417  -0.713  1.00  0.00           C  
HETATM   23  O8  UNL     1       5.460   5.711  -1.092  1.00  0.00           O  
HETATM   24  C16 UNL     1       3.838   4.081  -0.383  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.548   2.775  -0.007  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.419  -0.198   0.937  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.482  -1.406   1.374  1.00  0.00           C  
HETATM   28  C19 UNL     1       6.671  -1.981   1.818  1.00  0.00           C  
HETATM   29  C20 UNL     1       6.746  -3.271   2.286  1.00  0.00           C  
HETATM   30  O10 UNL     1       7.953  -3.832   2.729  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.580  -4.005   2.306  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.396  -3.453   1.870  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.232  -4.198   1.895  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.326  -2.151   1.399  1.00  0.00           C  
HETATM   35  C24 UNL     1       3.167  -1.584   0.962  1.00  0.00           C  
HETATM   36  O12 UNL     1       2.107  -2.222   0.970  1.00  0.00           O  
HETATM   37  C25 UNL     1       0.953   1.296  -1.739  1.00  0.00           C  
HETATM   38  O13 UNL     1       2.204   0.873  -2.245  1.00  0.00           O  
HETATM   39  C26 UNL     1      -0.154   0.995  -2.668  1.00  0.00           C  
HETATM   40  O14 UNL     1       0.181  -0.152  -3.401  1.00  0.00           O  
HETATM   41  C27 UNL     1      -1.500   0.753  -2.050  1.00  0.00           C  
HETATM   42  O15 UNL     1      -2.192  -0.232  -2.765  1.00  0.00           O  
HETATM   43  H1  UNL     1      -7.355  -2.183   0.093  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.330  -1.351  -1.564  1.00  0.00           H  
HETATM   45  H3  UNL     1      -8.860  -1.463  -0.658  1.00  0.00           H  
HETATM   46  H4  UNL     1      -8.626   0.700  -1.352  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.696  -0.091   1.894  1.00  0.00           H  
HETATM   48  H6  UNL     1      -7.370   1.075   1.889  1.00  0.00           H  
HETATM   49  H7  UNL     1      -7.784  -2.580   3.000  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.278   0.774  -1.503  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.104   1.610   0.081  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.550  -0.812   0.830  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.555  -1.386  -0.930  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.444   1.351  -0.009  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.332   1.466   0.339  1.00  0.00           H  
HETATM   56  H14 UNL     1       6.614   1.476  -0.277  1.00  0.00           H  
HETATM   57  H15 UNL     1       7.121   3.761  -0.929  1.00  0.00           H  
HETATM   58  H16 UNL     1       6.403   5.982  -1.337  1.00  0.00           H  
HETATM   59  H17 UNL     1       3.053   4.835  -0.418  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.544   2.589   0.276  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.582  -1.395   1.798  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.544  -4.320   2.046  1.00  0.00           H  
HETATM   63  H21 UNL     1       5.655  -5.031   2.681  1.00  0.00           H  
HETATM   64  H22 UNL     1       3.257  -5.150   2.235  1.00  0.00           H  
HETATM   65  H23 UNL     1       1.071   2.407  -1.581  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.184   0.691  -3.199  1.00  0.00           H  
HETATM   67  H25 UNL     1      -0.191   1.826  -3.431  1.00  0.00           H  
HETATM   68  H26 UNL     1       0.420  -0.907  -2.772  1.00  0.00           H  
HETATM   69  H27 UNL     1      -2.090   1.685  -2.136  1.00  0.00           H  
HETATM   70  H28 UNL     1      -1.728  -1.107  -2.778  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4    8
CONECT    3   46
CONECT    4    5   47   48
CONECT    5    6    6    7
CONECT    7   49
CONECT    8    9   50   51
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   52   53
CONECT   13   14   41   54
CONECT   14   15
CONECT   15   16   37   55
CONECT   16   17
CONECT   17   18   18   35
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   23   24
CONECT   23   58
CONECT   24   25   25   59
CONECT   25   60
CONECT   26   27
CONECT   27   28   28   34
CONECT   28   29   61
CONECT   29   30   31   31
CONECT   30   62
CONECT   31   32   63
CONECT   32   33   34   34
CONECT   33   64
CONECT   34   35
CONECT   35   36   36
CONECT   37   38   39   65
CONECT   38   66
CONECT   39   40   41   67
CONECT   40   68
CONECT   41   42   69
CONECT   42   70
END

HMDB0041129
     RDKit          3D
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin
 70 73  0  0  0  0  0  0  0  0999 V2000
   -7.7629   -1.3652   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4718   -0.0380    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5141    0.8557   -0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220    0.0164    1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7580   -0.8856    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7197   -0.4141    2.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9633   -2.2490    2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168    0.5946   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9893   -0.2128   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122   -1.4031    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285    0.2633   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -0.5174   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989    0.4186   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.2846   -0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356    0.6928   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    0.2258    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.2335    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128    0.4206    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    1.7924    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    2.1901   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4657   -0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    4.4170   -0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601    5.7113   -1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383    4.0808   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    2.7748   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194   -0.1982    0.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4823   -1.4060    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714   -1.9813    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7463   -3.2710    2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532   -3.8320    2.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -4.0048    2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -3.4525    1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -4.1981    1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -2.1512    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.5840    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.2225    0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    1.2961   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    0.8734   -2.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.9951   -2.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.1525   -3.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    0.7532   -2.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -0.2317   -2.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3552   -2.1825    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3302   -1.3512   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8601   -1.4628   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6263    0.7000   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6964   -0.0914    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3704    1.0752    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7836   -2.5798    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2783    0.7741   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1043    1.6100    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -0.8121    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -1.3859   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435    1.3506   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    1.4657    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    1.4760   -0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1209    3.7613   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026    5.9815   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526    4.8350   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    2.5885    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824   -1.3949    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5442   -4.3201    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6552   -5.0307    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -5.1504    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    2.4073   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1843    0.6907   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908    1.8260   -3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -0.9069   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    1.6846   -2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -1.1066   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 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
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
 15 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 13  1  0
 35 17  1  0
 25 19  1  0
 34 27  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
  8 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
 33 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
 42 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[[6-O-(4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
Kaempferol 3-[6''-(3-hydroxy-3-methylglutaryl)glucoside]	HMDB
Kaempferol 3-[6-O-(3-hydroxy-3-methylglutaroyl)glucoside]	HMDB
5-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₂₇H₂₈O₁₅

Average Molecular Weight

592.5022

Monoisotopic Molecular Weight

592.142820226

IUPAC Name

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

Traditional Name

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

CAS Registry Number

157407-84-6

SMILES

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

InChI Identifier

InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)

InChI Key

ZALWWUJLKFBCQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Saccharolipid
Flavone
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Fatty acyl
Monocyclic benzene moiety
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041129)
Cytoplasm (HMDB: HMDB0041129)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041129)

Source

Exogenous

Food

Food (HMDB: HMDB0041129)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0041129)

Not Available

Nutrient (HMDB: HMDB0041129)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 213 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.72 g/L	ALOGPS
logP	1.02	ALOGPS
logP	0.075	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	137.94 m³·mol⁻¹	ChemAxon
Polarizability	55.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.308	30932474
DeepCCS	[M-H]-	216.061	30932474
DeepCCS	[M-2H]-	249.3	30932474
DeepCCS	[M+Na]+	224.203	30932474
AllCCS	[M+H]+	227.9	32859911
AllCCS	[M+H-H2O]+	226.7	32859911
AllCCS	[M+NH4]+	229.1	32859911
AllCCS	[M+Na]+	229.4	32859911
AllCCS	[M-H]-	226.7	32859911
AllCCS	[M+Na-2H]-	228.7	32859911
AllCCS	[M+HCOO]-	231.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin	CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	6607.6	Standard polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin	CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	4523.5	Standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin	CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5394.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TMS,isomer #1	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C	5191.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TMS,isomer #2	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	5025.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TMS,isomer #3	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5179.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TMS,isomer #4	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5138.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TMS,isomer #5	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	5159.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TMS,isomer #6	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5141.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TMS,isomer #7	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5128.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TMS,isomer #8	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5136.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #1	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4974.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #10	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4889.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #11	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4919.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #12	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4885.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #13	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4905.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #14	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5045.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #15	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4999.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #16	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5043.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #17	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5008.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #18	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5030.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #19	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5011.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #2	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C	5067.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #20	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5014.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #21	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4982.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #22	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5001.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #23	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5032.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #24	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5002.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #25	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5022.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #26	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5056.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #27	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5066.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #28	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5046.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #3	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C	5073.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #4	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C	5042.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #5	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	5075.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #6	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	5046.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #7	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	5062.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #8	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4922.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TMS,isomer #9	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4924.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #1	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4869.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #10	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4922.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #11	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4952.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #12	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C	4895.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #13	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4981.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #14	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4924.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #15	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4952.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #16	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4947.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #17	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4892.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #18	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4921.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #19	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	5003.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #2	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4870.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #20	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	5015.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #21	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4992.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #22	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4833.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #23	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4797.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #24	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4845.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #25	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4791.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #26	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4816.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #27	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4766.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #28	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4837.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #29	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4784.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #3	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4841.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #30	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4808.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #31	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4803.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #32	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4748.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #33	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4779.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #34	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4849.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #35	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4873.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #36	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4841.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #37	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4902.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #38	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4965.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #39	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4902.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #4	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4903.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #40	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4934.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #41	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4907.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #42	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4844.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #43	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4874.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #44	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4964.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #45	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4976.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #46	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4950.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #47	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4931.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #48	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4866.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #49	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4901.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #5	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4856.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #50	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4935.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #51	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4951.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #52	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4925.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #53	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4958.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #54	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4963.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #55	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4944.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #56	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5022.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #6	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4880.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #7	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C	4957.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #8	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C	4924.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,3TMS,isomer #9	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4979.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #1	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4767.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #10	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4770.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #11	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4705.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #12	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4744.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #13	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4836.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #14	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4862.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #15	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4831.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #16	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C	4801.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #17	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4885.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #18	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4809.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #19	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4854.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #2	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4734.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #20	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4854.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #21	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4777.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #22	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4826.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #23	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4896.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #24	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4914.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #25	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4885.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #26	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4818.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #27	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4746.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #28	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4792.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #29	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4891.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #3	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4815.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #30	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4912.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #31	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4880.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #32	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4860.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #33	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4887.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #34	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4850.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #35	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4969.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #36	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4698.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #37	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4764.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #38	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4722.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #39	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4744.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #4	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4752.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #40	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4726.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #41	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4688.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #42	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4708.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #43	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4777.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #44	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4801.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #45	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4768.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #46	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4690.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #47	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4653.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #48	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4677.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #49	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4763.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #5	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4792.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #50	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4784.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #51	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4750.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #52	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4730.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #53	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4753.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #54	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4719.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #55	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4833.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #56	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4834.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #57	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4767.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #58	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4802.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #59	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4872.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #6	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4701.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #60	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4890.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #61	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4859.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #62	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4816.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #63	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4838.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #64	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4801.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #65	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4927.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #66	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4839.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #67	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4865.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #68	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4827.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #69	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4896.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #7	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4800.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #70	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4933.3	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #8	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4738.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,4TMS,isomer #9	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4776.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TBDMS,isomer #1	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5412.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TBDMS,isomer #2	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5317.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TBDMS,isomer #3	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5380.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TBDMS,isomer #4	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5350.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TBDMS,isomer #5	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	5361.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TBDMS,isomer #6	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5388.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TBDMS,isomer #7	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5379.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TBDMS,isomer #8	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5379.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #1	CC(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5416.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #10	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5348.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #11	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5363.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #12	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5354.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #13	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	5342.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #14	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5457.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #15	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5423.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #16	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5447.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #17	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5432.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #18	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5430.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #19	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5422.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #2	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5455.6	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #20	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5418.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #21	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5407.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #22	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5401.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #23	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5425.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #24	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5405.7	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #25	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5406.4	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #26	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5456.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #27	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5465.5	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #28	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5446.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #3	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5469.1	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #4	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5441.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #5	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	5458.9	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #6	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	5445.2	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #7	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5439.8	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #8	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5365.0	Semi standard non polar	33892256
6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,2TBDMS,isomer #9	CC(O)(CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5380.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-9132370000-99ac5312192744bbf12c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (1 TMS) - 70eV, Positive	splash10-000b-9124208000-fb910e9d28ebddfba4b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS ("6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 6V, Positive-QTOF	splash10-000i-0190010000-da1b5d17bf5d6c61fa04	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 6V, Negative-QTOF	splash10-000l-0090470000-98355d8aaf0d5a646c14	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 6V, Positive-QTOF	splash10-000l-0090470000-7e6932e68622f5f37cfa	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 10V, Positive-QTOF	splash10-002r-1240190000-8a40f2593bc16a734136	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 20V, Positive-QTOF	splash10-000i-1190010000-bb07f5eb724c6c81ff5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 40V, Positive-QTOF	splash10-052r-3790000000-b2524dc41fb26c27c5bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 10V, Negative-QTOF	splash10-000g-2950180000-472f9f25889aa0d728f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 20V, Negative-QTOF	splash10-000l-2980120000-55df6f829cedac9d73d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 40V, Negative-QTOF	splash10-01ri-1950000000-26b386bfe969754b5a39	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 10V, Negative-QTOF	splash10-0006-0000090000-3a74c58fee98c4791c85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 20V, Negative-QTOF	splash10-0006-0300090000-961e9c0d897867bc30df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 40V, Negative-QTOF	splash10-0gvo-2910020000-b2e5953d5b6159a451f0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 10V, Positive-QTOF	splash10-0006-0000090000-53300f4a7ec1da2c1920	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 20V, Positive-QTOF	splash10-0006-0000090000-2a60649d1c8d5525f371	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin 40V, Positive-QTOF	splash10-0udl-1900140000-e8e27cd0a6029852ea0f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021011

KNApSAcK ID

C00005845

Chemspider ID

23551006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23757216

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin (HMDB0041129)

MOL for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

3D MOL for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

3D SDF for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

3D-SDF for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

PDB for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

3D PDB for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

SMILES for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

INCHI for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

Structure for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

3D Structure for HMDB0041129 (6''-O-(3-Hydroxy-3-methylglutaroyl)astragalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra