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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:01:17 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040474

Secondary Accession Numbers

HMDB40474

Metabolite Identification

Common Name

2''-(6-Acetylglucosyl)astragalin

Description

2''-(6-Acetylglucosyl)astragalin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 2''-(6-Acetylglucosyl)astragalin has been detected, but not quantified in, herbs and spices. This could make 2''-(6-acetylglucosyl)astragalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2''-(6-Acetylglucosyl)astragalin.

Structure

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


  Mrv0541 05061311522D          

 46 50  0  0  0  0            999 V2000
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  0  0  0  0
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 19 16  1  0  0  0  0
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 21 18  1  0  0  0  0
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 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41  9  1  0  0  0  0
 41 10  1  0  0  0  0
 42 15  1  0  0  0  0
 42 25  1  0  0  0  0
 43 16  1  0  0  0  0
 43 29  1  0  0  0  0
 44 17  1  0  0  0  0
 44 28  1  0  0  0  0
 45 26  1  0  0  0  0
 45 29  1  0  0  0  0
 46 27  1  0  0  0  0
 46 28  1  0  0  0  0
M  END

HMDB0040474
     RDKit          3D
2''-(6-Acetylglucosyl)astragalin
 78 82  0  0  0  0  0  0  0  0999 V2000
    8.9276    0.1302    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189   -0.0082    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    0.2172    3.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -0.3772    1.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -0.4934    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -0.8875    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.9915    1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.2622    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0607   -1.2418    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.4405   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0203    1.7383    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763    1.2448    3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1794   -1.5806    3.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8187   -1.7324   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
M  END


  Mrv0541 05061311522D          

 46 50  0  0  0  0            999 V2000
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  2  0  0  0  0
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 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 26 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30  8  1  0  0  0  0
 31 10  2  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
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 36 20  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  1  0  0  0  0
 39 23  1  0  0  0  0
 40 24  1  0  0  0  0
 41  9  1  0  0  0  0
 41 10  1  0  0  0  0
 42 15  1  0  0  0  0
 42 25  1  0  0  0  0
 43 16  1  0  0  0  0
 43 29  1  0  0  0  0
 44 17  1  0  0  0  0
 44 28  1  0  0  0  0
 45 26  1  0  0  0  0
 45 29  1  0  0  0  0
 46 27  1  0  0  0  0
 46 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040474

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-10(31)41-9-17-20(36)22(38)24(40)28(44-17)46-27-23(39)19(35)16(8-30)43-29(27)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3

> <INCHI_KEY>
CDTNLNYMZSMCGJ-UHFFFAOYSA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.5542

> <EXACT_MASS>
652.163949598

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
61.758494147923024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-1.1709802096666668

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440182600189614

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433888844916842

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489989126

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
148.85940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040474
     RDKit          3D
2''-(6-Acetylglucosyl)astragalin
 78 82  0  0  0  0  0  0  0  0999 V2000
    8.9276    0.1302    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189   -0.0082    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    0.2172    3.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -0.3772    1.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -0.4934    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -0.8875    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.9915    1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.2622    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.8926   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.2418    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.4405   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.6351   -0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -0.0135   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.0970   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    1.8058   -1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    1.3060   -2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    2.0483   -4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    3.3426   -4.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    4.0733   -5.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.8491   -3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    3.1117   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    1.6023    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    1.1224    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203    1.7383    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763    1.2448    3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    1.8389    4.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    0.1338    3.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -0.4924    3.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -1.5806    3.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    0.0103    1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.5564    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -1.5734    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -0.5632   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -1.8645   -2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -2.1323   -3.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -3.4658   -4.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.8955   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -3.0202   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -2.7050   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -3.2746    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    1.1484    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    1.9323    1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    0.9704   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    2.2406   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -0.0113   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -0.7965   -1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    0.6895    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4159   -0.8537    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5083    0.6561    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.4637    2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.2439    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -1.9317    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.2088    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -0.9316    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.6276   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.2895   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    1.6266   -4.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    3.9873   -6.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    4.8644   -3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    3.5141   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4796    2.6069    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3503    1.5312    4.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0576   -0.2481    4.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -2.2418    3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -2.0155   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -2.0233   -3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.4945   -4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -3.8164   -4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -3.8897   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -3.5224   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -3.2076    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -3.2957    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    1.6346    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.8894    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.6489   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    2.2860   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    0.5526    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -1.7324   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 12 13  1  0
 13 14  2  0
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 18 20  1  0
 20 21  2  0
 14 22  1  0
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 31 32  2  0
 11 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  8 41  1  0
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 45  6  1  0
 39 10  1  0
 31 13  1  0
 21 15  1  0
 30 23  1  0
  1 47  1  0
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  5 50  1  0
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 11 55  1  0
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 34 65  1  0
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 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2    4   11                                                       
CONECT    3    5   11                                                       
CONECT    4    2   12                                                       
CONECT    5    3   12                                                       
CONECT    6   13   14                                                       
CONECT    7   13   15                                                       
CONECT    8   16   30                                                       
CONECT    9   17   41                                                       
CONECT   10    1   31   41                                                  
CONECT   11    2    3   25                                                  
CONECT   12    4    5   32                                                  
CONECT   13    6    7   33                                                  
CONECT   14    6   18   34                                                  
CONECT   15    7   18   42                                                  
CONECT   16    8   19   43                                                  
CONECT   17    9   20   44                                                  
CONECT   18   14   15   21                                                  
CONECT   19   16   23   35                                                  
CONECT   20   17   22   36                                                  
CONECT   21   18   26   37                                                  
CONECT   22   20   24   38                                                  
CONECT   23   19   27   39                                                  
CONECT   24   22   28   40                                                  
CONECT   25   11   26   42                                                  
CONECT   26   21   25   45                                                  
CONECT   27   23   29   46                                                  
CONECT   28   24   44   46                                                  
CONECT   29   27   43   45                                                  
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   12                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41    9   10                                                       
CONECT   42   15   25                                                       
CONECT   43   16   29                                                       
CONECT   44   17   28                                                       
CONECT   45   26   29                                                       
CONECT   46   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0040474
HETATM    1  C1  UNL     1       8.928   0.130   2.233  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.519  -0.008   2.650  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.221   0.217   3.849  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.501  -0.377   1.777  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.166  -0.493   2.248  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.236  -0.888   1.118  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.988  -0.992   1.601  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.981  -0.262   1.097  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.417  -0.893  -0.004  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.061  -1.242   0.216  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.699  -0.440  -0.823  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.079  -0.635  -0.831  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.055  -0.013  -0.154  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.737   1.097  -0.558  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.532   1.806  -1.806  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.845   1.306  -2.863  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.604   2.048  -4.043  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.089   3.343  -4.133  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.841   4.073  -5.316  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.777   3.849  -3.083  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.003   3.112  -1.940  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.681   1.602   0.246  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.019   1.122   1.404  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.020   1.738   2.154  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.376   1.245   3.359  1.00  0.00           C  
HETATM   26  O8  UNL     1      -7.384   1.839   4.152  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.755   0.134   3.852  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.746  -0.492   3.103  1.00  0.00           C  
HETATM   29  O9  UNL     1      -4.179  -1.581   3.651  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.387   0.010   1.882  1.00  0.00           C  
HETATM   31  C22 UNL     1      -3.398  -0.556   1.092  1.00  0.00           C  
HETATM   32  O10 UNL     1      -2.822  -1.573   1.530  1.00  0.00           O  
HETATM   33  O11 UNL     1      -0.067  -0.563  -2.018  1.00  0.00           O  
HETATM   34  C23 UNL     1       0.151  -1.865  -2.436  1.00  0.00           C  
HETATM   35  C24 UNL     1      -0.369  -2.132  -3.842  1.00  0.00           C  
HETATM   36  O12 UNL     1      -0.105  -3.466  -4.179  1.00  0.00           O  
HETATM   37  C25 UNL     1      -0.405  -2.896  -1.508  1.00  0.00           C  
HETATM   38  O13 UNL     1      -1.771  -3.020  -1.762  1.00  0.00           O  
HETATM   39  C26 UNL     1      -0.061  -2.705  -0.067  1.00  0.00           C  
HETATM   40  O14 UNL     1       1.227  -3.275   0.107  1.00  0.00           O  
HETATM   41  C27 UNL     1       2.366   1.148   0.681  1.00  0.00           C  
HETATM   42  O15 UNL     1       2.764   1.932   1.746  1.00  0.00           O  
HETATM   43  C28 UNL     1       3.420   0.970  -0.385  1.00  0.00           C  
HETATM   44  O16 UNL     1       3.937   2.241  -0.721  1.00  0.00           O  
HETATM   45  C29 UNL     1       4.480  -0.011  -0.053  1.00  0.00           C  
HETATM   46  O17 UNL     1       4.714  -0.797  -1.211  1.00  0.00           O  
HETATM   47  H1  UNL     1       9.015   0.689   1.259  1.00  0.00           H  
HETATM   48  H2  UNL     1       9.416  -0.854   2.038  1.00  0.00           H  
HETATM   49  H3  UNL     1       9.508   0.656   3.001  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.854   0.464   2.662  1.00  0.00           H  
HETATM   51  H5  UNL     1       5.074  -1.244   3.069  1.00  0.00           H  
HETATM   52  H6  UNL     1       4.571  -1.932   0.835  1.00  0.00           H  
HETATM   53  H7  UNL     1       1.171  -0.209   1.884  1.00  0.00           H  
HETATM   54  H8  UNL     1      -0.197  -0.932   1.245  1.00  0.00           H  
HETATM   55  H9  UNL     1      -0.563   0.628  -0.458  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.466   0.290  -2.869  1.00  0.00           H  
HETATM   57  H11 UNL     1      -2.057   1.627  -4.863  1.00  0.00           H  
HETATM   58  H12 UNL     1      -3.541   3.987  -6.056  1.00  0.00           H  
HETATM   59  H13 UNL     1      -4.154   4.864  -3.158  1.00  0.00           H  
HETATM   60  H14 UNL     1      -4.555   3.514  -1.091  1.00  0.00           H  
HETATM   61  H15 UNL     1      -6.480   2.607   1.725  1.00  0.00           H  
HETATM   62  H16 UNL     1      -8.350   1.531   4.038  1.00  0.00           H  
HETATM   63  H17 UNL     1      -6.058  -0.248   4.825  1.00  0.00           H  
HETATM   64  H18 UNL     1      -3.516  -2.242   3.489  1.00  0.00           H  
HETATM   65  H19 UNL     1       1.249  -2.016  -2.480  1.00  0.00           H  
HETATM   66  H20 UNL     1      -1.487  -2.023  -3.890  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.063  -1.494  -4.610  1.00  0.00           H  
HETATM   68  H22 UNL     1      -0.743  -3.816  -4.846  1.00  0.00           H  
HETATM   69  H23 UNL     1       0.038  -3.890  -1.827  1.00  0.00           H  
HETATM   70  H24 UNL     1      -2.204  -3.522  -1.006  1.00  0.00           H  
HETATM   71  H25 UNL     1      -0.783  -3.208   0.616  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.475  -3.296   1.057  1.00  0.00           H  
HETATM   73  H27 UNL     1       1.495   1.635   0.175  1.00  0.00           H  
HETATM   74  H28 UNL     1       2.620   2.889   1.470  1.00  0.00           H  
HETATM   75  H29 UNL     1       2.869   0.649  -1.318  1.00  0.00           H  
HETATM   76  H30 UNL     1       4.212   2.286  -1.676  1.00  0.00           H  
HETATM   77  H31 UNL     1       5.435   0.553   0.088  1.00  0.00           H  
HETATM   78  H32 UNL     1       4.819  -1.732  -0.943  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   50   51
CONECT    6    7   45   52
CONECT    7    8
CONECT    8    9   41   53
CONECT    9   10
CONECT   10   11   39   54
CONECT   11   12   33   55
CONECT   12   13
CONECT   13   14   14   31
CONECT   14   15   22
CONECT   15   16   16   21
CONECT   16   17   56
CONECT   17   18   18   57
CONECT   18   19   20
CONECT   19   58
CONECT   20   21   21   59
CONECT   21   60
CONECT   22   23
CONECT   23   24   24   30
CONECT   24   25   61
CONECT   25   26   27   27
CONECT   26   62
CONECT   27   28   63
CONECT   28   29   30   30
CONECT   29   64
CONECT   30   31
CONECT   31   32   32
CONECT   33   34
CONECT   34   35   37   65
CONECT   35   36   66   67
CONECT   36   68
CONECT   37   38   39   69
CONECT   38   70
CONECT   39   40   71
CONECT   40   72
CONECT   41   42   43   73
CONECT   42   74
CONECT   43   44   45   75
CONECT   44   76
CONECT   45   46   77
CONECT   46   78
END

HMDB0040474
     RDKit          3D
2''-(6-Acetylglucosyl)astragalin
 78 82  0  0  0  0  0  0  0  0999 V2000
    8.9276    0.1302    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189   -0.0082    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    0.2172    3.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5008   -0.3772    1.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -0.4934    2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -0.8875    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9879   -0.9915    1.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.2622    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.8926   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.2418    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.4405   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.6351   -0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547   -0.0135   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.0970   -0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318    1.8058   -1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    1.3060   -2.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    2.0483   -4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    3.3426   -4.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    4.0733   -5.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.8491   -3.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    3.1117   -1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    1.6023    0.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    1.1224    1.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203    1.7383    2.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3763    1.2448    3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3844    1.8389    4.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    0.1338    3.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7463   -0.4924    3.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -1.5806    3.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    0.0103    1.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.5564    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216   -1.5734    1.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -0.5632   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -1.8645   -2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -2.1323   -3.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050   -3.4658   -4.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047   -2.8955   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -3.0202   -1.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -2.7050   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -3.2746    0.1069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    1.1484    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    1.9323    1.7459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    0.9704   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    2.2406   -0.7207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -0.0113   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -0.7965   -1.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0146    0.6895    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4159   -0.8537    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5083    0.6561    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.4637    2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -1.2439    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -1.9317    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.2088    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -0.9316    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.6276   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.2895   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    1.6266   -4.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5409    3.9873   -6.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    4.8644   -3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    3.5141   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4796    2.6069    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3503    1.5312    4.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0576   -0.2481    4.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -2.2418    3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -2.0155   -2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -2.0233   -3.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.4945   -4.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -3.8164   -4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -3.8897   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -3.5224   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -3.2076    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -3.2957    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    1.6346    0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.8894    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693    0.6489   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    2.2860   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    0.5526    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187   -1.7324   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  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
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  8 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45  6  1  0
 39 10  1  0
 31 13  1  0
 21 15  1  0
 30 23  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  8 53  1  0
 10 54  1  0
 11 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 34 65  1  0
 35 66  1  0
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 46 78  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₂₉H₃₂O₁₇

Average Molecular Weight

652.5542

Monoisotopic Molecular Weight

652.163949598

IUPAC Name

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

Traditional Name

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

CAS Registry Number

133763-02-7

SMILES

CC(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H32O17/c1-10(31)41-9-17-20(36)22(38)24(40)28(44-17)46-27-23(39)19(35)16(8-30)43-29(27)45-26-21(37)18-14(34)6-13(33)7-15(18)42-25(26)11-2-4-12(32)5-3-11/h2-7,16-17,19-20,22-24,27-30,32-36,38-40H,8-9H2,1H3

InChI Key

CDTNLNYMZSMCGJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040474)
Cytoplasm (HMDB: HMDB0040474)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040474)

Source

Exogenous

Food

Food (HMDB: HMDB0040474)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040474)

Not Available

Nutrient (HMDB: HMDB0040474)

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	3.37 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	148.86 m³·mol⁻¹	ChemAxon
Polarizability	61.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	230.704	30932474
DeepCCS	[M-H]-	228.512	30932474
DeepCCS	[M-2H]-	261.751	30932474
DeepCCS	[M+Na]+	236.444	30932474
AllCCS	[M+H]+	238.5	32859911
AllCCS	[M+H-H2O]+	237.5	32859911
AllCCS	[M+NH4]+	239.3	32859911
AllCCS	[M+Na]+	239.6	32859911
AllCCS	[M-H]-	235.1	32859911
AllCCS	[M+Na-2H]-	237.7	32859911
AllCCS	[M+HCOO]-	240.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2''-(6-Acetylglucosyl)astragalin	CC(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	6152.8	Standard polar	33892256
2''-(6-Acetylglucosyl)astragalin	CC(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5077.6	Standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin	CC(=O)OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5953.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2''-(6-Acetylglucosyl)astragalin,1TMS,isomer #1	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5622.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TMS,isomer #2	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5606.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TMS,isomer #3	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5598.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TMS,isomer #4	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5639.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TMS,isomer #5	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5629.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TMS,isomer #6	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5634.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TMS,isomer #7	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5612.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TMS,isomer #8	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5613.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TMS,isomer #9	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5610.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #1	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5508.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #10	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5495.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #11	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5468.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #12	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5530.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #13	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5485.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #14	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5477.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #15	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5491.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #16	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5508.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #17	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5498.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #18	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5469.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #19	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5487.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #2	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5503.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #20	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5480.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #21	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5488.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #22	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5514.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #23	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5464.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #24	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5501.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #25	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5481.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #26	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5502.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #27	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5483.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #28	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5468.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #29	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5448.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #3	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5476.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #30	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5471.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #31	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5501.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #32	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5483.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #33	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5500.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #34	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5491.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #35	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5491.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #36	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5501.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #4	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5506.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #5	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5519.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #6	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5501.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #7	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5486.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #8	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5499.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TMS,isomer #9	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5501.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #1	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5387.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #10	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5382.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #11	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5371.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #12	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5343.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #13	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5372.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #14	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5351.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #15	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5345.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #16	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5322.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #17	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5295.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #18	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5332.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #19	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5444.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #2	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5347.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #20	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5382.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #21	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5367.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #22	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5388.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #23	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5370.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #24	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5355.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #25	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5375.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #26	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5362.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #27	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5373.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #28	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5368.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #29	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5392.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #3	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5391.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #30	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5351.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #31	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5415.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #32	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5369.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #33	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5346.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #34	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5372.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #35	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5326.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #36	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5409.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #37	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5366.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #38	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5343.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #39	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5372.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #4	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O	5383.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #40	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O	5374.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #41	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5317.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #42	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5296.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #43	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5332.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #44	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O	5404.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #45	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O	5397.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #46	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C	5414.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #47	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5354.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #48	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5366.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #49	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5367.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #5	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	5372.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #50	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5404.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #51	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5366.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #52	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5391.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #53	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5368.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #54	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5391.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #55	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O	5342.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #56	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5385.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #57	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5360.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #58	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5388.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #59	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5341.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #6	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	5343.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #60	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5317.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #61	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5349.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #62	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5373.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #63	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5381.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #64	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5385.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #65	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5364.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #66	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5401.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #67	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5369.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #68	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5403.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #69	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5335.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #7	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	5372.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #70	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5300.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #71	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5341.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #72	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5370.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #73	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5377.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #74	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5377.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #75	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O	5360.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #76	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O	5323.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #77	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C	5364.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #78	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5327.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #79	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5334.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #8	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5323.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #80	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5335.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #81	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5371.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #82	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5379.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #83	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5378.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #84	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5404.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,3TMS,isomer #9	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O	5388.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TBDMS,isomer #1	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5849.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TBDMS,isomer #2	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5845.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TBDMS,isomer #3	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5805.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TBDMS,isomer #4	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5831.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TBDMS,isomer #5	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5809.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TBDMS,isomer #6	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5832.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TBDMS,isomer #7	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5837.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TBDMS,isomer #8	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5845.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,1TBDMS,isomer #9	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5839.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #1	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5883.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #10	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5874.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #11	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5848.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #12	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5886.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #13	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5845.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #14	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5853.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #15	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5861.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #16	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5889.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #17	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5874.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #18	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O	5843.9	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #19	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5840.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #2	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5878.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #20	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5850.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #21	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5853.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #22	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5906.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #23	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5836.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #24	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5856.1	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #25	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5856.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #26	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5870.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #27	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O	5875.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #28	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5830.0	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #29	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5831.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #3	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5850.6	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #30	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5843.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #31	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5860.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #32	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5862.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #33	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5876.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #34	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5850.5	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #35	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5852.4	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #36	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5866.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #4	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5879.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #5	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5877.2	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #6	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5853.7	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #7	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5857.3	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #8	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5866.8	Semi standard non polar	33892256
2''-(6-Acetylglucosyl)astragalin,2TBDMS,isomer #9	CC(=O)OCC1OC(OC2C(OC3=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC4=CC(O)=CC(O)=C4C3=O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O	5881.1	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 - 2''-(6-Acetylglucosyl)astragalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00s6-9623156000-ad99abe157829798469c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2''-(6-Acetylglucosyl)astragalin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	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 - 2''-(6-Acetylglucosyl)astragalin 10V, Positive-QTOF	splash10-000i-1090715000-5dc298170e0c800e495f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 20V, Positive-QTOF	splash10-000i-0090300000-b9d1d5f6b03d1a47b02d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 40V, Positive-QTOF	splash10-000i-2790100000-33fcf2c1aabca0f2b406	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 10V, Negative-QTOF	splash10-0pbi-9152314000-0439b5673f50a4a54abf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 20V, Negative-QTOF	splash10-0a4r-9270301000-a649f26dad36754cc8d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 40V, Negative-QTOF	splash10-0a4r-9570000000-1224cfb48d8c687d6ef0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 10V, Negative-QTOF	splash10-0udi-0000009000-b6bdbac0a23467030a68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 20V, Negative-QTOF	splash10-0udi-0050009000-d7fbfb3556c4fda77625	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 40V, Negative-QTOF	splash10-001i-0090000000-51e3912de75780bda66e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 10V, Positive-QTOF	splash10-000i-0090002000-0798c54df0df9abe267d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 20V, Positive-QTOF	splash10-0ue0-0090009000-4199de05628fe2a3b49e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2''-(6-Acetylglucosyl)astragalin 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020230

KNApSAcK ID

Not Available

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

131752828

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 2''-(6-Acetylglucosyl)astragalin (HMDB0040474)

MOL for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

3D MOL for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

3D SDF for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

3D-SDF for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

PDB for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

3D PDB for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

SMILES for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

INCHI for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

Structure for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

3D Structure for HMDB0040474 (2''-(6-Acetylglucosyl)astragalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra