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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:41:13 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037437

Secondary Accession Numbers

HMDB37437

Metabolite Identification

Common Name

6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside

Description

6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside has been detected, but not quantified in, green vegetables and root vegetables. This could make 6''-(4-hydroxycinnamoyl)astragalin 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside.

Structure

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


  Mrv0541 02241219102D          

 54 59  0  0  0  0            999 V2000
    0.3575    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -3.9184    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  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 41  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 54  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

HMDB0037437
     RDKit          3D
6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside
 90 95  0  0  0  0  0  0  0  0999 V2000
   -4.9416    2.8654   -1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    2.3284   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294    2.6370    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    2.1026    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1120    2.3708    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0669    3.2152    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2791    3.4258    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5017    2.7587    3.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6936    2.9455    4.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5611    1.8920    3.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    1.7125    3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    1.4527    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    1.1063   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.0576    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.3697    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.3780   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.9626   -1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.7582   -2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -1.7749   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -0.9529   -1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    0.1494   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    0.8253   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.4112    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    1.1304    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.8367    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    0.8476    2.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173    1.9921    3.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    1.7391    4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4520    0.7974    5.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    3.1108    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    3.9899    3.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455    2.6213    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381    2.2052    1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    1.5769    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    0.6938    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -0.7036   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -1.3671   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -2.6057   -3.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8621   -5.0432   -6.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -5.8467   -6.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.0474   -6.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -4.2278   -5.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -4.2968   -5.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5095   -2.5835   -3.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -2.5182   -3.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8959    0.5437   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.7143    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -0.2532    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    2.3824    4.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    1.3809    3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964    2.6827    4.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.1685    6.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    3.6780    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    4.5121    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    3.5219    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3860   -0.6240    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 80  1  0
 40 81  1  0
 42 82  1  0
 43 83  1  0
 45 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
 54 90  1  0
M  END


  Mrv0541 02241219102D          

 54 59  0  0  0  0            999 V2000
    0.3575    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7859   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -3.9184    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  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 41  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 54  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 53  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037437

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-8-4-16(5-9-19)33-34(28(44)25-20(40)11-18(39)12-21(25)51-33)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+

> <INCHI_KEY>
GTTHRFWSXLOEPD-XCVCLJGOSA-N

> <FORMULA>
C36H36O18

> <MOLECULAR_WEIGHT>
756.6602

> <EXACT_MASS>
756.190164348

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
72.08001842550163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.6209873286666656

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.928511038954012

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436823291699805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110339111198

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
180.9876

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037437
     RDKit          3D
6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside
 90 95  0  0  0  0  0  0  0  0999 V2000
   -4.9416    2.8654   -1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    2.3284   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294    2.6370    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    2.1026    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1120    2.3708    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0669    3.2152    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2791    3.4258    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5017    2.7587    3.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6936    2.9455    4.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5611    1.8920    3.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    1.7125    3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    1.4527    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    1.1063   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.0576    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.3697    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.3780   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.9626   -1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.7582   -2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -1.7749   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -0.9529   -1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    0.1494   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    0.8253   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.4112    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    1.1304    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.8367    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    0.8476    2.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173    1.9921    3.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    1.7391    4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4520    0.7974    5.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    3.1108    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    3.9899    3.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455    2.6213    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381    2.2052    1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    1.5769    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    0.6938    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -0.7036   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -1.3671   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -2.6057   -3.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -3.3849   -4.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -4.2038   -5.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -5.0432   -6.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -5.8467   -6.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.0474   -6.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -4.2278   -5.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -4.2968   -5.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -3.3996   -4.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.5835   -3.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -2.5182   -3.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -2.4852   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -3.0878    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -1.9681   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -1.3211   -1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -1.0482    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -0.5711    1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050    3.3170   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    1.4438    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9260    3.7538    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0440    4.0904    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8085    3.6516    4.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7928    1.4007    4.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6386    1.0499    3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.8308   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.0596   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    0.5715    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -1.8667   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    0.5437   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.7143    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -0.2532    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    2.3824    4.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    1.3809    3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964    2.6827    4.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.1685    6.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    3.6780    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    4.5121    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    3.5219    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5213    1.8334    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    2.0791   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -0.1920    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -1.0656   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -2.2556   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -4.1893   -5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -6.7730   -6.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -5.6953   -6.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -3.8897   -5.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -3.2923   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -2.8494    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -2.8111   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -1.7437   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.6733    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -0.6240    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 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  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  2  0
 19 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 47 48  2  0
 16 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 11  5  1  0
 53 14  1  0
 47 18  1  0
 37 20  1  0
 46 39  1  0
 34 25  1  0
  3 55  1  0
  4 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 16 65  1  0
 21 66  1  0
 22 67  1  0
 25 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 35 78  1  0
 36 79  1  0
 37 80  1  0
 40 81  1  0
 42 82  1  0
 43 83  1  0
 45 84  1  0
 49 85  1  0
 50 86  1  0
 51 87  1  0
 52 88  1  0
 53 89  1  0
 54 90  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       0.667   4.235   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.667   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.002   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.002   0.385   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.667  -0.385   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.999   4.235   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.999   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.665   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.665   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.999  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.334   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.334   0.385   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.666  -0.385   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.334  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.668   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.003  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.003  -1.925   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.668  -2.695   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.334   2.695   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.334   4.235   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.002   5.005   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.002   6.545   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.667   7.314   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.665   6.545   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.003   4.235   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.668   5.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.668   6.545   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.003   7.314   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.335  -2.695   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.335  -4.235   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.003  -5.005   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.003  -6.545   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.668  -7.314   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.668  -8.854   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.002  -4.235   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.670  -5.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.670  -6.545   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.335  -7.314   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.335  -8.854   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.334   7.314   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.334   8.854   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.999   8.854   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.999   7.314   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.334   6.545   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.666   7.314   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.000   6.545   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.000   5.005   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.335   4.235   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.667   5.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.667   6.545   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.335   7.314   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.002   4.235   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.002  -7.314   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    9                                                       
CONECT    6    7                                                            
CONECT    7    6    8   11                                                  
CONECT    8    2    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9   12                                                       
CONECT   11    7   12                                                       
CONECT   12   10   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   19                                                       
CONECT   15    4   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   14   18                                                       
CONECT   20    3   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   44                                                       
CONECT   26   27                                                            
CONECT   27   21   26   28                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28                                                            
CONECT   30   18   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   31   36   38                                                  
CONECT   38   37   39   54                                                  
CONECT   39   33   38   40                                                  
CONECT   40   39                                                            
CONECT   41   23   28   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   25   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   47   51                                                       
CONECT   53   50                                                            
CONECT   54   38                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0037437
HETATM    1  O1  UNL     1      -4.942   2.865  -1.463  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.229   2.328  -0.381  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.529   2.637   0.265  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.851   2.103   1.424  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.112   2.371   2.091  1.00  0.00           C  
HETATM    6  C5  UNL     1      -9.067   3.215   1.604  1.00  0.00           C  
HETATM    7  C6  UNL     1     -10.279   3.426   2.271  1.00  0.00           C  
HETATM    8  C7  UNL     1     -10.502   2.759   3.446  1.00  0.00           C  
HETATM    9  O2  UNL     1     -11.694   2.945   4.126  1.00  0.00           O  
HETATM   10  C8  UNL     1      -9.561   1.892   3.980  1.00  0.00           C  
HETATM   11  C9  UNL     1      -8.391   1.712   3.301  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.345   1.453   0.204  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.080   1.106  -0.349  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.436   0.058   0.543  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.223  -0.370   0.229  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.977  -1.378  -0.595  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.612  -0.963  -1.936  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.182  -1.758  -2.723  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.526  -1.775  -2.642  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.295  -0.953  -1.722  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.905   0.149  -1.038  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.701   0.825  -0.134  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.004   0.411   0.150  1.00  0.00           C  
HETATM   24  O6  UNL     1       4.747   1.130   1.065  1.00  0.00           O  
HETATM   25  C19 UNL     1       6.044   0.837   1.518  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.243   0.848   2.859  1.00  0.00           O  
HETATM   27  C20 UNL     1       6.617   1.992   3.484  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.803   1.739   4.446  1.00  0.00           C  
HETATM   29  O8  UNL     1       7.452   0.797   5.391  1.00  0.00           O  
HETATM   30  C22 UNL     1       7.046   3.111   2.598  1.00  0.00           C  
HETATM   31  O9  UNL     1       7.858   3.990   3.344  1.00  0.00           O  
HETATM   32  C23 UNL     1       7.845   2.621   1.439  1.00  0.00           C  
HETATM   33  O10 UNL     1       9.138   2.205   1.774  1.00  0.00           O  
HETATM   34  C24 UNL     1       7.092   1.577   0.693  1.00  0.00           C  
HETATM   35  O11 UNL     1       7.983   0.694   0.074  1.00  0.00           O  
HETATM   36  C25 UNL     1       4.421  -0.704  -0.535  1.00  0.00           C  
HETATM   37  C26 UNL     1       3.616  -1.367  -1.433  1.00  0.00           C  
HETATM   38  O12 UNL     1       2.218  -2.606  -3.459  1.00  0.00           O  
HETATM   39  C27 UNL     1       1.636  -3.385  -4.318  1.00  0.00           C  
HETATM   40  C28 UNL     1       2.444  -4.204  -5.114  1.00  0.00           C  
HETATM   41  C29 UNL     1       1.862  -5.043  -6.038  1.00  0.00           C  
HETATM   42  O13 UNL     1       2.715  -5.847  -6.817  1.00  0.00           O  
HETATM   43  C30 UNL     1       0.507  -5.047  -6.146  1.00  0.00           C  
HETATM   44  C31 UNL     1      -0.333  -4.228  -5.351  1.00  0.00           C  
HETATM   45  O14 UNL     1      -1.674  -4.297  -5.520  1.00  0.00           O  
HETATM   46  C32 UNL     1       0.249  -3.400  -4.439  1.00  0.00           C  
HETATM   47  C33 UNL     1      -0.510  -2.584  -3.644  1.00  0.00           C  
HETATM   48  O15 UNL     1      -1.742  -2.518  -3.679  1.00  0.00           O  
HETATM   49  C34 UNL     1      -1.975  -2.485  -0.545  1.00  0.00           C  
HETATM   50  O16 UNL     1      -1.781  -3.088   0.749  1.00  0.00           O  
HETATM   51  C35 UNL     1      -3.398  -1.968  -0.466  1.00  0.00           C  
HETATM   52  O17 UNL     1      -3.824  -1.321  -1.592  1.00  0.00           O  
HETATM   53  C36 UNL     1      -3.465  -1.048   0.761  1.00  0.00           C  
HETATM   54  O18 UNL     1      -4.704  -0.571   1.010  1.00  0.00           O  
HETATM   55  H1  UNL     1      -7.205   3.317  -0.251  1.00  0.00           H  
HETATM   56  H2  UNL     1      -6.116   1.444   1.906  1.00  0.00           H  
HETATM   57  H3  UNL     1      -8.926   3.754   0.689  1.00  0.00           H  
HETATM   58  H4  UNL     1     -11.044   4.090   1.896  1.00  0.00           H  
HETATM   59  H5  UNL     1     -11.809   3.652   4.815  1.00  0.00           H  
HETATM   60  H6  UNL     1      -9.793   1.401   4.902  1.00  0.00           H  
HETATM   61  H7  UNL     1      -7.639   1.050   3.679  1.00  0.00           H  
HETATM   62  H8  UNL     1      -3.150   0.831  -1.406  1.00  0.00           H  
HETATM   63  H9  UNL     1      -2.472   2.060  -0.308  1.00  0.00           H  
HETATM   64  H10 UNL     1      -2.388   0.572   1.555  1.00  0.00           H  
HETATM   65  H11 UNL     1       0.045  -1.867  -0.274  1.00  0.00           H  
HETATM   66  H12 UNL     1       0.896   0.544  -1.247  1.00  0.00           H  
HETATM   67  H13 UNL     1       2.315   1.714   0.388  1.00  0.00           H  
HETATM   68  H14 UNL     1       6.206  -0.253   1.206  1.00  0.00           H  
HETATM   69  H15 UNL     1       5.765   2.382   4.119  1.00  0.00           H  
HETATM   70  H16 UNL     1       8.670   1.381   3.892  1.00  0.00           H  
HETATM   71  H17 UNL     1       8.096   2.683   4.954  1.00  0.00           H  
HETATM   72  H18 UNL     1       7.583   1.169   6.282  1.00  0.00           H  
HETATM   73  H19 UNL     1       6.178   3.678   2.172  1.00  0.00           H  
HETATM   74  H20 UNL     1       8.384   4.512   2.660  1.00  0.00           H  
HETATM   75  H21 UNL     1       8.013   3.522   0.771  1.00  0.00           H  
HETATM   76  H22 UNL     1       9.521   1.833   0.932  1.00  0.00           H  
HETATM   77  H23 UNL     1       6.548   2.079  -0.170  1.00  0.00           H  
HETATM   78  H24 UNL     1       7.870  -0.192   0.468  1.00  0.00           H  
HETATM   79  H25 UNL     1       5.434  -1.066  -0.361  1.00  0.00           H  
HETATM   80  H26 UNL     1       3.972  -2.256  -1.960  1.00  0.00           H  
HETATM   81  H27 UNL     1       3.522  -4.189  -5.018  1.00  0.00           H  
HETATM   82  H28 UNL     1       3.010  -6.773  -6.553  1.00  0.00           H  
HETATM   83  H29 UNL     1       0.031  -5.695  -6.856  1.00  0.00           H  
HETATM   84  H30 UNL     1      -2.456  -3.890  -5.146  1.00  0.00           H  
HETATM   85  H31 UNL     1      -1.903  -3.292  -1.238  1.00  0.00           H  
HETATM   86  H32 UNL     1      -0.927  -2.849   1.134  1.00  0.00           H  
HETATM   87  H33 UNL     1      -4.074  -2.811  -0.262  1.00  0.00           H  
HETATM   88  H34 UNL     1      -4.544  -1.744  -2.104  1.00  0.00           H  
HETATM   89  H35 UNL     1      -3.149  -1.673   1.646  1.00  0.00           H  
HETATM   90  H36 UNL     1      -5.386  -0.624   0.327  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   55
CONECT    4    5   56
CONECT    5    6    6   11
CONECT    6    7   57
CONECT    7    8    8   58
CONECT    8    9   10
CONECT    9   59
CONECT   10   11   11   60
CONECT   11   61
CONECT   12   13
CONECT   13   14   62   63
CONECT   14   15   53   64
CONECT   15   16
CONECT   16   17   49   65
CONECT   17   18
CONECT   18   19   19   47
CONECT   19   20   38
CONECT   20   21   21   37
CONECT   21   22   66
CONECT   22   23   23   67
CONECT   23   24   36
CONECT   24   25
CONECT   25   26   34   68
CONECT   26   27
CONECT   27   28   30   69
CONECT   28   29   70   71
CONECT   29   72
CONECT   30   31   32   73
CONECT   31   74
CONECT   32   33   34   75
CONECT   33   76
CONECT   34   35   77
CONECT   35   78
CONECT   36   37   37   79
CONECT   37   80
CONECT   38   39
CONECT   39   40   40   46
CONECT   40   41   81
CONECT   41   42   43   43
CONECT   42   82
CONECT   43   44   83
CONECT   44   45   46   46
CONECT   45   84
CONECT   46   47
CONECT   47   48   48
CONECT   49   50   51   85
CONECT   50   86
CONECT   51   52   53   87
CONECT   52   88
CONECT   53   54   89
CONECT   54   90
END

HMDB0037437
     RDKit          3D
6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside
 90 95  0  0  0  0  0  0  0  0999 V2000
   -4.9416    2.8654   -1.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    2.3284   -0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5294    2.6370    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8514    2.1026    1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1120    2.3708    2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0669    3.2152    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2791    3.4258    2.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5017    2.7587    3.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6936    2.9455    4.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5611    1.8920    3.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3905    1.7125    3.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    1.4527    0.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    1.1063   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.0576    0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228   -0.3697    0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.3780   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.9626   -1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -1.7582   -2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -1.7749   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951   -0.9529   -1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    0.1494   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    0.8253   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    0.4112    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    1.1304    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442    0.8367    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428    0.8476    2.8594 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6173    1.9921    3.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    1.7391    4.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4520    0.7974    5.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    3.1108    2.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    3.9899    3.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455    2.6213    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1381    2.2052    1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    1.5769    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9828    0.6938    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -0.7036   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -1.3671   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -2.6057   -3.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -3.3849   -4.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -4.2038   -5.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -5.0432   -6.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -5.8467   -6.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.0474   -6.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -4.2278   -5.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -4.2968   -5.5201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2495   -3.3996   -4.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.5835   -3.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -2.5182   -3.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -2.4852   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -3.0878    0.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -1.9681   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -1.3211   -1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654   -1.0482    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -0.5711    1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2050    3.3170   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164    1.4438    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9260    3.7538    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0440    4.0904    1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8085    3.6516    4.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7928    1.4007    4.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6386    1.0499    3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    0.8308   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    2.0596   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883    0.5715    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454   -1.8667   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    0.5437   -1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.7143    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058   -0.2532    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    2.3824    4.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    1.3809    3.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0964    2.6827    4.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831    1.1685    6.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784    3.6780    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3837    4.5121    2.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0132    3.5219    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5213    1.8334    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    2.0791   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8701   -0.1920    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341   -1.0656   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -2.2556   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223   -4.1893   -5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -6.7730   -6.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -5.6953   -6.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -3.8897   -5.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -3.2923   -1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -2.8494    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -2.8111   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437   -1.7437   -2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486   -1.6733    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -0.6240    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
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 15 16  1  0
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 18 19  2  0
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 51 52  1  0
 51 53  1  0
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 37 20  1  0
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  4 56  1  0
  6 57  1  0
  7 58  1  0
  9 59  1  0
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 51 87  1  0
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 54 90  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Kaempferol 3-(6''-P-coumarylglucoside)-4'-glucoside	HMDB
(6-{[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₈

Average Molecular Weight

756.6602

Monoisotopic Molecular Weight

756.190164348

IUPAC Name

(6-{[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(6-{[5,7-dihydroxy-4-oxo-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

87339-51-3

SMILES

OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H36O18/c37-13-22-26(42)29(45)31(47)35(52-22)50-19-8-4-16(5-9-19)33-34(28(44)25-20(40)11-18(39)12-21(25)51-33)54-36-32(48)30(46)27(43)23(53-36)14-49-24(41)10-3-15-1-6-17(38)7-2-15/h1-12,22-23,26-27,29-32,35-40,42-43,45-48H,13-14H2/b10-3+

InChI Key

GTTHRFWSXLOEPD-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Coumaric acid ester
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Phenol ether
Styrene
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Oxane
Pyran
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Carbonyl group
Organic oxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
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: HMDB0037437)
Cytoplasm (HMDB: HMDB0037437)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037437)

Source

Exogenous

Exogenous (HMDB: HMDB0037437)

Food

Food (HMDB: HMDB0037437)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0037437)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037437)

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	0.51 g/L	ALOGPS
logP	1.23	ALOGPS
logP	0.62	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.99 m³·mol⁻¹	ChemAxon
Polarizability	72.08 Å³	ChemAxon
Number of Rings	6	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]+	268.302	30932474
DeepCCS	[M-H]-	266.407	30932474
DeepCCS	[M-2H]-	299.918	30932474
DeepCCS	[M+Na]+	273.924	30932474
AllCCS	[M+H]+	254.9	32859911
AllCCS	[M+H-H2O]+	254.7	32859911
AllCCS	[M+NH4]+	255.2	32859911
AllCCS	[M+Na]+	255.2	32859911
AllCCS	[M-H]-	249.0	32859911
AllCCS	[M+Na-2H]-	252.8	32859911
AllCCS	[M+HCOO]-	257.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.56 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4882 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.49 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	170.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2533.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	155.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	417.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	451.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	637.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	825.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	538.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1437.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	369.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	114.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside	OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O	7746.3	Standard polar	33892256
6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside	OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O	6107.1	Standard non polar	33892256
6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside	OCC1OC(OC2=CC=C(C=C2)C2=C(OC3OC(COC(=O)\C=C\C4=CC=C(O)C=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O	7185.7	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''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	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''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 10V, Positive-QTOF	splash10-0012-0430970600-2a5af30b3ba9fb23dc7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 20V, Positive-QTOF	splash10-000j-0490630000-77a3b5e0ad1a63e85204	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 40V, Positive-QTOF	splash10-000i-1491200000-5236c82bb22343e144a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 10V, Negative-QTOF	splash10-06r2-0911220300-19bc28e1567481ae81f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 20V, Negative-QTOF	splash10-03dj-0911410000-fb74954bfdfb670c21d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 40V, Negative-QTOF	splash10-03gj-2952300000-82d42205219c9b7de7a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 10V, Positive-QTOF	splash10-0a4i-0000000900-c624168e74de0eb8cc2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 20V, Positive-QTOF	splash10-0a4i-0000000900-0778c6525cf71174ff8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 40V, Positive-QTOF	splash10-1000-1900210300-279b57b1a138916a259f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 10V, Negative-QTOF	splash10-0a4i-0000000900-5c39a6f49bb92abddb36	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 20V, Negative-QTOF	splash10-0a4i-0300010900-a6697448138be08d958a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside 40V, Negative-QTOF	splash10-0pc0-2915020100-7f388cf5f5739dacbaa2	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

FDB016489

KNApSAcK ID

C00005899

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

131752188

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''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside (HMDB0037437)

MOL for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

3D MOL for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

3D SDF for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

3D-SDF for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

PDB for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

3D PDB for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

SMILES for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

INCHI for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

Structure for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

3D Structure for HMDB0037437 (6''-(4-Hydroxycinnamoyl)astragalin 4'-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra