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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:40:59 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037434

Secondary Accession Numbers

HMDB37434

Metabolite Identification

Common Name

6''-Malonylastragalin

Description

6''-Malonylastragalin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 6''-Malonylastragalin has been detected, but not quantified in, a few different foods, such as pears (Pyrus communis), pomes, and pulses. This could make 6''-malonylastragalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-Malonylastragalin.

Structure

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

  Mrv0541 02241207502D          

 38 41  0  0  0  0            999 V2000
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

HMDB0037434
     RDKit          3D
6''-Malonylastragalin
 60 63  0  0  0  0  0  0  0  0999 V2000
    5.9850   -2.6256   -2.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -2.7326   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -2.6633   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481   -2.9320    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.9804    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -4.0214   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -1.9075    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -2.0113    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -0.6637    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -0.7090    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    0.5279    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    0.8698   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.1888   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.2360   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.1710   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -2.0651   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -3.4071   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -3.9364   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -5.3138   -1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -3.1124   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.7263   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    0.6941   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    1.9360   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    2.2968   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    3.6011   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3430    3.9239   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    4.5957   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    4.2758   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    5.2758    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    2.9537   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    2.5544   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    3.3850    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.5291    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    2.6039    2.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.7791    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    2.1977    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    0.4569    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.3653   -0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -2.1804   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407   -2.1416    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -3.8981    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -2.2988   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -2.7585    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.5981    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    0.4377    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856   -1.6613   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148   -4.1038   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -5.6524   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -3.4854   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.1122   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    1.5444   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275    4.1436   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    5.6392   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    5.2917    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.9631    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    3.4435    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    2.5001    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7911    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.4114    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.5433   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  9  1  0
 31 13  1  0
 21 15  1  0
 30 23  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
 38 60  1  0
M  END

  Mrv0541 02241207502D          

 38 41  0  0  0  0            999 V2000
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    3.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037434

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)

> <INCHI_KEY>
XEXCLTHHXIWUHO-UHFFFAOYSA-N

> <FORMULA>
C24H22O14

> <MOLECULAR_WEIGHT>
534.4231

> <EXACT_MASS>
534.100955412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
48.88686484772561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.49208388199999986

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.434374749024219

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4855408992338304

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030749341817

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998

> <JCHEM_REFRACTIVITY>
122.79019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037434
     RDKit          3D
6''-Malonylastragalin
 60 63  0  0  0  0  0  0  0  0999 V2000
    5.9850   -2.6256   -2.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -2.7326   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -2.6633   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481   -2.9320    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.9804    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -4.0214   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -1.9075    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -2.0113    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -0.6637    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -0.7090    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    0.5279    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    0.8698   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.1888   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.2360   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.1710   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -2.0651   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -3.4071   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -3.9364   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -5.3138   -1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -3.1124   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.7263   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    0.6941   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    1.9360   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    2.2968   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    3.6011   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3430    3.9239   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    4.5957   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    4.2758   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    5.2758    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    2.9537   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    2.5544   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    3.3850    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.5291    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    2.6039    2.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.7791    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    2.1977    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    0.4569    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.3653   -0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -2.1804   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407   -2.1416    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -3.8981    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -2.2988   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -2.7585    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.5981    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    0.4377    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856   -1.6613   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148   -4.1038   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -5.6524   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -3.4854   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.1122   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    1.5444   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275    4.1436   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    5.6392   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    5.2917    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.9631    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    3.4435    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    2.5001    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7911    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.4114    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.5433   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  9  1  0
 31 13  1  0
 21 15  1  0
 30 23  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
 38 60  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   1.155   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.335  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.335  -2.695   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.465   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.669   1.155   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.669  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.669  -3.465   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.336  -3.465   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.666  -5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.998  -5.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.333  -5.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.333  -3.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.998  -2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.666  -3.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.332  -2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.332  -1.155   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.666  -0.385   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.666   1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.998   1.925   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.333   1.155   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -5.775   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.332   1.925   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.332   3.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   4.235   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.335   3.465   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.333   4.235   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.998   3.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.666   4.235   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.666   5.775   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.336   5.775   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.336   4.235   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668   3.465   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.001   3.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.669   4.235   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.669   5.775   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4   18                                                       
CONECT    6    7                                                            
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    4    9                                                       
CONECT   11    9                                                            
CONECT   12   13   17                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18    5   17   19                                                  
CONECT   19    2   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22                                                            
CONECT   24   14                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   37                                                       
CONECT   29   30                                                            
CONECT   30   22   29   31                                                  
CONECT   31   26   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   28   36   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0037434
HETATM    1  O1  UNL     1       5.985  -2.626  -2.131  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.752  -2.733  -1.147  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.114  -2.663  -1.348  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.248  -2.932   0.231  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.760  -2.980   0.266  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.146  -4.021  -0.092  1.00  0.00           O  
HETATM    7  O4  UNL     1       3.991  -1.908   0.684  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.579  -2.011   0.697  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.072  -0.664   1.205  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.713  -0.709   1.236  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.059   0.528   1.253  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.440   0.870  -0.008  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.771   1.189  -0.287  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.674   0.236  -0.628  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.421  -1.171  -0.771  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.504  -2.065  -0.734  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.382  -3.407  -0.933  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.148  -3.936  -1.185  1.00  0.00           C  
HETATM   19  O7  UNL     1      -2.004  -5.314  -1.391  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.072  -3.112  -1.231  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.213  -1.726  -1.023  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.920   0.694  -0.846  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.267   1.936  -0.753  1.00  0.00           C  
HETATM   24  C16 UNL     1      -5.594   2.297  -1.002  1.00  0.00           C  
HETATM   25  C17 UNL     1      -5.998   3.601  -0.913  1.00  0.00           C  
HETATM   26  O9  UNL     1      -7.343   3.924  -1.171  1.00  0.00           O  
HETATM   27  C18 UNL     1      -5.128   4.596  -0.580  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.775   4.276  -0.320  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.925   5.276   0.010  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.393   2.954  -0.416  1.00  0.00           C  
HETATM   31  C21 UNL     1      -2.094   2.554  -0.176  1.00  0.00           C  
HETATM   32  O11 UNL     1      -1.211   3.385   0.132  1.00  0.00           O  
HETATM   33  C22 UNL     1       1.000   1.529   1.893  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.367   2.604   2.415  1.00  0.00           O  
HETATM   35  C23 UNL     1       2.199   1.779   1.026  1.00  0.00           C  
HETATM   36  O13 UNL     1       3.306   2.198   1.765  1.00  0.00           O  
HETATM   37  C24 UNL     1       2.572   0.457   0.336  1.00  0.00           C  
HETATM   38  O14 UNL     1       1.952   0.365  -0.904  1.00  0.00           O  
HETATM   39  H1  UNL     1       8.577  -2.180  -2.089  1.00  0.00           H  
HETATM   40  H2  UNL     1       6.641  -2.142   0.894  1.00  0.00           H  
HETATM   41  H3  UNL     1       6.666  -3.898   0.584  1.00  0.00           H  
HETATM   42  H4  UNL     1       2.157  -2.299  -0.271  1.00  0.00           H  
HETATM   43  H5  UNL     1       2.319  -2.758   1.481  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.488  -0.598   2.246  1.00  0.00           H  
HETATM   45  H7  UNL     1      -0.794   0.438   1.950  1.00  0.00           H  
HETATM   46  H8  UNL     1      -4.486  -1.661  -0.537  1.00  0.00           H  
HETATM   47  H9  UNL     1      -4.215  -4.104  -0.906  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.084  -5.652  -2.337  1.00  0.00           H  
HETATM   49  H11 UNL     1      -0.083  -3.485  -1.425  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.331  -1.112  -1.106  1.00  0.00           H  
HETATM   51  H13 UNL     1      -6.319   1.544  -1.269  1.00  0.00           H  
HETATM   52  H14 UNL     1      -7.528   4.144  -2.160  1.00  0.00           H  
HETATM   53  H15 UNL     1      -5.415   5.639  -0.501  1.00  0.00           H  
HETATM   54  H16 UNL     1      -2.001   5.292   0.220  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.393   0.963   2.817  1.00  0.00           H  
HETATM   56  H18 UNL     1       0.911   3.443   2.314  1.00  0.00           H  
HETATM   57  H19 UNL     1       2.027   2.500   0.227  1.00  0.00           H  
HETATM   58  H20 UNL     1       3.866   2.791   1.211  1.00  0.00           H  
HETATM   59  H21 UNL     1       3.678   0.411   0.191  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.995  -0.543  -1.285  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   42   43
CONECT    9   10   37   44
CONECT   10   11
CONECT   11   12   33   45
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   22
CONECT   15   16   16   21
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   20
CONECT   19   48
CONECT   20   21   21   49
CONECT   21   50
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   51
CONECT   25   26   27   27
CONECT   26   52
CONECT   27   28   53
CONECT   28   29   30   30
CONECT   29   54
CONECT   30   31
CONECT   31   32   32
CONECT   33   34   35   55
CONECT   34   56
CONECT   35   36   37   57
CONECT   36   58
CONECT   37   38   59
CONECT   38   60
END

HMDB0037434
     RDKit          3D
6''-Malonylastragalin
 60 63  0  0  0  0  0  0  0  0999 V2000
    5.9850   -2.6256   -2.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -2.7326   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142   -2.6633   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481   -2.9320    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -2.9804    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -4.0214   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -1.9075    0.6844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -2.0113    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -0.6637    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131   -0.7090    1.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    0.5279    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    0.8698   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.1888   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    0.2360   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.1710   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -2.0651   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -3.4071   -0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -3.9364   -1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -5.3138   -1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -3.1124   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2134   -1.7263   -1.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    0.6941   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672    1.9360   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    2.2968   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9983    3.6011   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3430    3.9239   -1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1283    4.5957   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754    4.2758   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    5.2758    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    2.9537   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936    2.5544   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109    3.3850    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.5291    1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    2.6039    2.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    1.7791    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    2.1977    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    0.4569    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.3653   -0.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   -2.1804   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407   -2.1416    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -3.8981    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573   -2.2988   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -2.7585    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -0.5981    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    0.4377    1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4856   -1.6613   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148   -4.1038   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842   -5.6524   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -3.4854   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.1122   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    1.5444   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275    4.1436   -2.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4154    5.6392   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0008    5.2917    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    0.9631    2.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    3.4435    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    2.5001    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7911    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.4114    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.5433   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37  9  1  0
 31 13  1  0
 21 15  1  0
 30 23  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 29 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
 36 58  1  0
 37 59  1  0
 38 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(6''-malonylglucoside)	HMDB
3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoate	Generator

Chemical Formula

C₂₄H₂₂O₁₄

Average Molecular Weight

534.4231

Monoisotopic Molecular Weight

534.100955412

IUPAC Name

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

Traditional Name

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

CAS Registry Number

81149-02-2

SMILES

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

InChI Identifier

InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)

InChI Key

XEXCLTHHXIWUHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a flavonol derivative (CPD-8034 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037434)
Cytoplasm (HMDB: HMDB0037434)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037434)

Source

Exogenous

Exogenous (HMDB: HMDB0037434)

Food

Food (HMDB: HMDB0037434)

Fruit

Pome

Pear (FooDB: FOOD00152)
Pomes (FooDB: FOOD00856)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0037434)
Fabaceae (HMDB: HMDB0037434)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037434)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	1.21	ALOGPS
logP	0.49	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.79 m³·mol⁻¹	ChemAxon
Polarizability	48.89 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]+	210.507	30932474
DeepCCS	[M-H]-	208.111	30932474
DeepCCS	[M-2H]-	240.995	30932474
DeepCCS	[M+Na]+	216.542	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	215.1	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	214.7	32859911
AllCCS	[M+Na-2H]-	215.8	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-Malonylastragalin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C1O	6893.3	Standard polar	33892256
6''-Malonylastragalin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C1O	4357.2	Standard non polar	33892256
6''-Malonylastragalin	OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C1O	5024.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-Malonylastragalin,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	4819.9	Semi standard non polar	33892256
6''-Malonylastragalin,1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	4816.4	Semi standard non polar	33892256
6''-Malonylastragalin,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	4747.8	Semi standard non polar	33892256
6''-Malonylastragalin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	4839.5	Semi standard non polar	33892256
6''-Malonylastragalin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	4792.6	Semi standard non polar	33892256
6''-Malonylastragalin,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4825.9	Semi standard non polar	33892256
6''-Malonylastragalin,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)CC(=O)O)C(O)C1O	4822.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4744.9	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	4694.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #11	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4755.6	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #12	C[Si](C)(C)OC(=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	4617.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #13	C[Si](C)(C)OC(=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	4620.7	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #14	C[Si](C)(C)OC(=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	4592.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #15	C[Si](C)(C)OC(=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	4636.6	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	4665.3	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4729.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4707.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4679.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #2	C[Si](C)(C)OC(=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	4611.3	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	4695.2	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4716.6	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4702.3	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	4708.8	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	4675.7	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #6	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C	4737.9	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #7	C[Si](C)(C)OC(=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	4631.0	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4713.7	Semi standard non polar	33892256
6''-Malonylastragalin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	4726.5	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #1	C[Si](C)(C)OC(=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	4581.3	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4567.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4542.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4656.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	4509.7	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4649.0	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	4627.5	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #16	C[Si](C)(C)OC(=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	4536.3	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #17	C[Si](C)(C)OC(=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	4527.0	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #18	C[Si](C)(C)OC(=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	4503.6	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #19	C[Si](C)(C)OC(=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	4623.6	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4654.1	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4619.4	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4592.1	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4673.3	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	4556.9	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4673.4	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	4657.6	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #26	C[Si](C)(C)OC(=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	4506.4	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #27	C[Si](C)(C)OC(=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	4481.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #28	C[Si](C)(C)OC(=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	4550.6	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #29	C[Si](C)(C)OC(=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	4460.5	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	4642.1	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #30	C[Si](C)(C)OC(=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	4546.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #31	C[Si](C)(C)OC(=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	4520.3	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4579.4	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4546.0	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4633.4	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4603.6	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	4622.7	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4720.9	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #6	C[Si](C)(C)OC(=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	4492.0	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #7	C[Si](C)(C)OC(=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	4488.3	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #8	C[Si](C)(C)OC(=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	4468.4	Semi standard non polar	33892256
6''-Malonylastragalin,3TMS,isomer #9	C[Si](C)(C)OC(=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	4588.0	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #1	C[Si](C)(C)OC(=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	4480.4	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	4608.3	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #11	C[Si](C)(C)OC(=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	4407.9	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #12	C[Si](C)(C)OC(=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	4378.0	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #13	C[Si](C)(C)OC(=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	4488.4	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #14	C[Si](C)(C)OC(=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	4363.3	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #15	C[Si](C)(C)OC(=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	4472.4	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #16	C[Si](C)(C)OC(=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	4449.2	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4431.9	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4547.2	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4521.4	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #2	C[Si](C)(C)OC(=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	4466.1	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4493.1	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #21	C[Si](C)(C)OC(=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	4441.5	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #22	C[Si](C)(C)OC(=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	4414.0	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #23	C[Si](C)(C)OC(=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	4518.5	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #24	C[Si](C)(C)OC(=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	4387.8	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #25	C[Si](C)(C)OC(=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	4503.8	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #26	C[Si](C)(C)OC(=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	4488.0	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4481.3	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4573.0	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4557.5	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #3	C[Si](C)(C)OC(=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	4441.1	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4524.7	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #31	C[Si](C)(C)OC(=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	4394.1	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #32	C[Si](C)(C)OC(=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	4460.9	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #33	C[Si](C)(C)OC(=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	4432.2	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #34	C[Si](C)(C)OC(=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	4405.8	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4508.3	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #4	C[Si](C)(C)OC(=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	4580.6	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4535.5	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4512.3	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4643.2	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #8	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	4481.5	Semi standard non polar	33892256
6''-Malonylastragalin,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4627.9	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #1	C[Si](C)(C)OC(=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	4409.1	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #10	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4476.0	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #11	C[Si](C)(C)OC(=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	4388.5	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #12	C[Si](C)(C)OC(=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	4410.5	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #13	C[Si](C)(C)OC(=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	4381.7	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #14	C[Si](C)(C)OC(=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	4355.0	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4434.0	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #16	C[Si](C)(C)OC(=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	4366.5	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #17	C[Si](C)(C)OC(=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	4426.9	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #18	C[Si](C)(C)OC(=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	4403.0	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #19	C[Si](C)(C)OC(=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	4374.4	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #2	C[Si](C)(C)OC(=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	4378.2	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4452.6	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #21	C[Si](C)(C)OC(=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	4364.5	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #3	C[Si](C)(C)OC(=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	4480.9	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #4	C[Si](C)(C)OC(=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	4352.6	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #5	C[Si](C)(C)OC(=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	4464.7	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #6	C[Si](C)(C)OC(=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	4442.1	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4429.1	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4529.1	Semi standard non polar	33892256
6''-Malonylastragalin,5TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4506.7	Semi standard non polar	33892256
6''-Malonylastragalin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	5093.1	Semi standard non polar	33892256
6''-Malonylastragalin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	5085.4	Semi standard non polar	33892256
6''-Malonylastragalin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	5045.5	Semi standard non polar	33892256
6''-Malonylastragalin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5058.1	Semi standard non polar	33892256
6''-Malonylastragalin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5033.5	Semi standard non polar	33892256
6''-Malonylastragalin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5046.7	Semi standard non polar	33892256
6''-Malonylastragalin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)CC(=O)O)C(O)C1O	5090.7	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5172.8	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5104.0	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	5184.4	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O	5081.4	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=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	5089.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=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	5063.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=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	5103.6	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5098.5	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5140.1	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5129.2	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	5098.8	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=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	5090.9	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	5114.9	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5125.8	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5107.4	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5121.6	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5097.0	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	5173.4	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=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	5094.6	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5117.4	Semi standard non polar	33892256
6''-Malonylastragalin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5128.7	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	5172.7	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5223.1	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	5188.9	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5234.7	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5175.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5236.6	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	5202.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5157.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=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	5146.8	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=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	5121.9	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=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	5204.9	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5224.7	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5225.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	5191.4	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5243.3	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5172.0	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5245.9	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	5215.9	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)C(O)C(O)C1O	5199.3	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5162.2	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5175.1	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=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	5145.6	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5228.9	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=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	5165.6	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=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	5136.1	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5191.6	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5242.4	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5240.1	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	5209.8	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5198.5	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)CC(=O)O)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5280.5	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(=O)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5152.3	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=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	5141.9	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=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	5120.4	Semi standard non polar	33892256
6''-Malonylastragalin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=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	5183.9	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''-Malonylastragalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-9331220000-f0d3d1c3be998c7f4824	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (2 TMS) - 70eV, Positive	splash10-03di-9377067000-62fecaadea1135f074f8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-Malonylastragalin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 10V, Positive-QTOF	splash10-000i-2090560000-aaa581a7b30c2fb8b8fb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 20V, Positive-QTOF	splash10-000i-1090100000-6367f831864c63b1dfb9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 40V, Positive-QTOF	splash10-000i-3590000000-73e83ba67df3c83d1746	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 10V, Negative-QTOF	splash10-0f8i-9760650000-ea12e6d51fb279b978d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 20V, Negative-QTOF	splash10-0f79-7590200000-da034e14f989555bd245	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 40V, Negative-QTOF	splash10-0k9i-5790000000-5f320d35777e4928206a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 10V, Negative-QTOF	splash10-001i-0000090000-ffa20426732ddddf3ed0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 20V, Negative-QTOF	splash10-0f89-0300090000-3b7d807cd61f8c050328	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 40V, Negative-QTOF	splash10-0uec-2910020000-269e59191f3d6d03b7c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 10V, Positive-QTOF	splash10-000i-0000090000-1ab87d91566297c637a0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 20V, Positive-QTOF	splash10-000i-0000090000-3d65f72060c15ae9d7de	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-Malonylastragalin 40V, Positive-QTOF	splash10-0uy0-1900140000-93ff5ed967bade23ad29	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016486

KNApSAcK ID

C00005844

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14162698

PDB ID

Not Available

ChEBI ID

142248

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

6''-Malonylastragalin → 6-(4-{3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
6''-Malonylastragalin → 6-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
6''-Malonylastragalin → 6-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
6''-Malonylastragalin → 6-({3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
6''-Malonylastragalin → 6-{1-carboxy-2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for 6''-Malonylastragalin (HMDB0037434)

MOL for HMDB0037434 (6''-Malonylastragalin)

3D MOL for HMDB0037434 (6''-Malonylastragalin)

3D SDF for HMDB0037434 (6''-Malonylastragalin)

3D-SDF for HMDB0037434 (6''-Malonylastragalin)

PDB for HMDB0037434 (6''-Malonylastragalin)

3D PDB for HMDB0037434 (6''-Malonylastragalin)

SMILES for HMDB0037434 (6''-Malonylastragalin)

INCHI for HMDB0037434 (6''-Malonylastragalin)

Structure for HMDB0037434 (6''-Malonylastragalin)

3D Structure for HMDB0037434 (6''-Malonylastragalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions