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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:01:14 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040473

Secondary Accession Numbers

HMDB40473

Metabolite Identification

Common Name

7-O-(4-Hydroxycinnamoyl) astragalin

Description

7-O-(4-Hydroxycinnamoyl) 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. 7-O-(4-Hydroxycinnamoyl) astragalin has been detected, but not quantified in, fruits. This could make 7-O-(4-hydroxycinnamoyl) astragalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-O-(4-Hydroxycinnamoyl) astragalin.

Structure

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

  Mrv0541 05061311512D          

 43 47  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -3.5724   -3.7125    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
    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
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   -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
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    0.0000   -1.6500    0.0000 C   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
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  9  5  2  0  0  0  0
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 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 43 29  1  0  0  0  0
 43 30  1  0  0  0  0
M  END

HMDB0040473
     RDKit          3D
7-O-(4-Hydroxycinnamoyl) astragalin
 69 73  0  0  0  0  0  0  0  0999 V2000
    4.3261    0.5687    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -0.5943    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 69  1  0
M  END

  Mrv0541 05061311512D          

 43 47  0  0  0  0            999 V2000
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   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  2  0  0  0  0
 14  1  2  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  2  0  0  0  0
 30 27  1  0  0  0  0
 31 13  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 19  1  0  0  0  0
 35 22  2  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 18  1  0  0  0  0
 40 22  1  0  0  0  0
 41 20  1  0  0  0  0
 41 28  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 43 29  1  0  0  0  0
 43 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040473

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=CC(OC(=O)\C=C\C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+

> <INCHI_KEY>
CAHLQXBTMALBQE-XCVCLJGOSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.5196

> <EXACT_MASS>
594.137340918

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
59.30012799500635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.3587563076666656

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.57344468054792

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7996504329197425

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
148.8432

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040473
     RDKit          3D
7-O-(4-Hydroxycinnamoyl) astragalin
 69 73  0  0  0  0  0  0  0  0999 V2000
    4.3261    0.5687    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -0.5943    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -0.9900    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -0.1362   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888   -0.4335   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215    0.5464   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5575    0.3543   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1151   -0.8856   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4727   -1.1331   -1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3195   -1.8891   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647   -1.6620   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.4833    0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.1044    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.5873    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.2357    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    0.2964    3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -0.3964    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.0462    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.4300    2.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.2418    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    0.1585    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    1.5095    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.2119    1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455    2.1947    2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    2.3741    3.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    2.3466    4.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    0.9908    2.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    1.1606    3.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    0.9284    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -0.4016    0.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    1.6816    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590    1.4387   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -0.7600   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.9966   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.0099   -2.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -1.2010   -3.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -1.3843   -4.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   -1.5750   -5.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -1.3753   -4.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -1.1872   -3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.0824   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -0.9178    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -1.2683   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -1.9889    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    0.8616   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768    1.5138   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1858    1.1385   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1255   -0.9627   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275   -2.8832   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522   -2.4673   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -0.4735    3.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    0.4472    4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    1.9819   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091    3.0821    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    3.3269    4.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    1.5064    4.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    1.9710    5.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    0.0441    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4333    1.6376    3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977    1.4757    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1556   -0.4777   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    2.7972    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216    2.2443   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -0.8965   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460   -1.2003   -3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -2.5062   -5.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -1.5212   -5.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -1.1813   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -1.6823   -0.9714 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  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 33 41  1  0
 41 42  1  0
 42 43  2  0
 11  5  1  0
 43 13  1  0
 42 17  1  0
 31 22  1  0
 40 34  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 14 51  1  0
 16 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 35 64  1  0
 36 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 43 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -6.930   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   2.310   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   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -9.240   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       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    6   14                                                       
CONECT    2    7   14                                                       
CONECT    3   10   14                                                       
CONECT    4    8   15                                                       
CONECT    5    9   15                                                       
CONECT    6    1   16                                                       
CONECT    7    2   16                                                       
CONECT    8    4   17                                                       
CONECT    9    5   17                                                       
CONECT   10    3   22                                                       
CONECT   11   18   19                                                       
CONECT   12   18   20                                                       
CONECT   13   21   31                                                       
CONECT   14    1    2    3                                                  
CONECT   15    4    5   28                                                  
CONECT   16    6    7   32                                                  
CONECT   17    8    9   33                                                  
CONECT   18   11   12   40                                                  
CONECT   19   11   23   34                                                  
CONECT   20   12   23   41                                                  
CONECT   21   13   24   42                                                  
CONECT   22   10   35   40                                                  
CONECT   23   19   20   25                                                  
CONECT   24   21   26   36                                                  
CONECT   25   23   29   37                                                  
CONECT   26   24   27   38                                                  
CONECT   27   26   30   39                                                  
CONECT   28   15   29   41                                                  
CONECT   29   25   28   43                                                  
CONECT   30   27   42   43                                                  
CONECT   31   13                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   19                                                            
CONECT   35   22                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   18   22                                                       
CONECT   41   20   28                                                       
CONECT   42   21   30                                                       
CONECT   43   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0040473
HETATM    1  O1  UNL     1       4.326   0.569   0.059  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.729  -0.594   0.313  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.113  -0.990   0.088  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.978  -0.136  -0.389  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.389  -0.434  -0.651  1.00  0.00           C  
HETATM    6  C5  UNL     1       9.222   0.546  -1.161  1.00  0.00           C  
HETATM    7  C6  UNL     1      10.558   0.354  -1.436  1.00  0.00           C  
HETATM    8  C7  UNL     1      11.115  -0.886  -1.193  1.00  0.00           C  
HETATM    9  O2  UNL     1      12.473  -1.133  -1.457  1.00  0.00           O  
HETATM   10  C8  UNL     1      10.320  -1.889  -0.685  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.965  -1.662  -0.417  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.778  -1.483   0.822  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.460  -1.104   1.035  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.065  -0.587   2.235  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.742  -0.236   2.368  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.265   0.296   3.557  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.174  -0.396   1.321  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.483  -0.046   1.448  1.00  0.00           C  
HETATM   19  O5  UNL     1      -1.891   0.430   2.520  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.334  -0.242   0.338  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.653   0.159   0.567  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.036   1.510   0.395  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.712   2.212   1.608  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.745   2.195   2.494  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.321   2.374   3.930  1.00  0.00           C  
HETATM   26  O8  UNL     1      -5.452   2.347   4.779  1.00  0.00           O  
HETATM   27  C19 UNL     1      -5.657   0.991   2.422  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.647   1.161   3.385  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.358   0.928   1.067  1.00  0.00           C  
HETATM   30  O10 UNL     1      -6.513  -0.402   0.737  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.464   1.682   0.088  1.00  0.00           C  
HETATM   32  O11 UNL     1      -5.859   1.439  -1.180  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.904  -0.760  -0.826  1.00  0.00           C  
HETATM   34  C23 UNL     1      -2.719  -0.997  -2.004  1.00  0.00           C  
HETATM   35  C24 UNL     1      -4.079  -1.010  -2.053  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.768  -1.201  -3.260  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.110  -1.384  -4.445  1.00  0.00           C  
HETATM   38  O12 UNL     1      -4.778  -1.575  -5.650  1.00  0.00           O  
HETATM   39  C27 UNL     1      -2.731  -1.375  -4.416  1.00  0.00           C  
HETATM   40  C28 UNL     1      -2.074  -1.187  -3.230  1.00  0.00           C  
HETATM   41  O13 UNL     1      -0.597  -1.082  -0.883  1.00  0.00           O  
HETATM   42  C29 UNL     1       0.225  -0.918   0.112  1.00  0.00           C  
HETATM   43  C30 UNL     1       1.571  -1.268  -0.003  1.00  0.00           C  
HETATM   44  H1  UNL     1       6.419  -1.989   0.316  1.00  0.00           H  
HETATM   45  H2  UNL     1       6.612   0.862  -0.602  1.00  0.00           H  
HETATM   46  H3  UNL     1       8.777   1.514  -1.348  1.00  0.00           H  
HETATM   47  H4  UNL     1      11.186   1.138  -1.835  1.00  0.00           H  
HETATM   48  H5  UNL     1      13.125  -0.963  -0.726  1.00  0.00           H  
HETATM   49  H6  UNL     1      10.727  -2.883  -0.482  1.00  0.00           H  
HETATM   50  H7  UNL     1       8.352  -2.467  -0.015  1.00  0.00           H  
HETATM   51  H8  UNL     1       2.787  -0.473   3.024  1.00  0.00           H  
HETATM   52  H9  UNL     1       0.856   0.447   4.364  1.00  0.00           H  
HETATM   53  H10 UNL     1      -3.379   1.982  -0.337  1.00  0.00           H  
HETATM   54  H11 UNL     1      -5.409   3.082   2.267  1.00  0.00           H  
HETATM   55  H12 UNL     1      -3.756   3.327   4.072  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.714   1.506   4.254  1.00  0.00           H  
HETATM   57  H14 UNL     1      -5.223   1.971   5.656  1.00  0.00           H  
HETATM   58  H15 UNL     1      -5.132   0.044   2.643  1.00  0.00           H  
HETATM   59  H16 UNL     1      -7.433   1.638   3.075  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.298   1.476   1.151  1.00  0.00           H  
HETATM   61  H18 UNL     1      -7.156  -0.478  -0.015  1.00  0.00           H  
HETATM   62  H19 UNL     1      -5.710   2.797   0.261  1.00  0.00           H  
HETATM   63  H20 UNL     1      -6.022   2.244  -1.747  1.00  0.00           H  
HETATM   64  H21 UNL     1      -4.622  -0.896  -1.131  1.00  0.00           H  
HETATM   65  H22 UNL     1      -5.846  -1.200  -3.230  1.00  0.00           H  
HETATM   66  H23 UNL     1      -5.037  -2.506  -5.989  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.216  -1.521  -5.362  1.00  0.00           H  
HETATM   68  H25 UNL     1      -0.996  -1.181  -3.215  1.00  0.00           H  
HETATM   69  H26 UNL     1       1.873  -1.682  -0.971  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   44
CONECT    4    5   45
CONECT    5    6    6   11
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9   10
CONECT    9   48
CONECT   10   11   11   49
CONECT   11   50
CONECT   12   13
CONECT   13   14   14   43
CONECT   14   15   51
CONECT   15   16   17   17
CONECT   16   52
CONECT   17   18   42
CONECT   18   19   19   20
CONECT   20   21   33   33
CONECT   21   22
CONECT   22   23   31   53
CONECT   23   24
CONECT   24   25   27   54
CONECT   25   26   55   56
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   31   60
CONECT   30   61
CONECT   31   32   62
CONECT   32   63
CONECT   33   34   41
CONECT   34   35   35   40
CONECT   35   36   64
CONECT   36   37   37   65
CONECT   37   38   39
CONECT   38   66
CONECT   39   40   40   67
CONECT   40   68
CONECT   41   42
CONECT   42   43   43
CONECT   43   69
END

HMDB0040473
     RDKit          3D
7-O-(4-Hydroxycinnamoyl) astragalin
 69 73  0  0  0  0  0  0  0  0999 V2000
    4.3261    0.5687    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -0.5943    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -0.9900    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9777   -0.1362   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888   -0.4335   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2215    0.5464   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5575    0.3543   -1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1151   -0.8856   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4727   -1.1331   -1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3195   -1.8891   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647   -1.6620   -0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7783   -1.4833    0.8216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.1044    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.5873    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.2357    2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    0.2964    3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -0.3964    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.0462    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.4300    2.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.2418    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    0.1585    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    1.5095    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.2119    1.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455    2.1947    2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3208    2.3741    3.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4520    2.3466    4.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    0.9908    2.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6474    1.1606    3.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    0.9284    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5134   -0.4016    0.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4639    1.6816    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590    1.4387   -1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -0.7600   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.9966   -2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.0099   -2.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684   -1.2010   -3.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105   -1.3843   -4.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7778   -1.5750   -5.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -1.3753   -4.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -1.1872   -3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971   -1.0824   -0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -0.9178    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -1.2683   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -1.9889    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    0.8616   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768    1.5138   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1858    1.1385   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1255   -0.9627   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275   -2.8832   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3522   -2.4673   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873   -0.4735    3.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    0.4472    4.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793    1.9819   -0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091    3.0821    2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559    3.3269    4.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7136    1.5064    4.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2228    1.9710    5.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    0.0441    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4333    1.6376    3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977    1.4757    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1556   -0.4777   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100    2.7972    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216    2.2443   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -0.8965   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8460   -1.2003   -3.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369   -2.5062   -5.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -1.5212   -5.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -1.1813   -3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -1.6823   -0.9714 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  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 33 41  1  0
 41 42  1  0
 42 43  2  0
 11  5  1  0
 43 13  1  0
 42 17  1  0
 31 22  1  0
 40 34  1  0
  3 44  1  0
  4 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 14 51  1  0
 16 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 35 64  1  0
 36 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 43 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.5196

Monoisotopic Molecular Weight

594.137340918

IUPAC Name

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

Traditional Name

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

CAS Registry Number

51795-36-9

SMILES

OCC1OC(OC2=C(OC3=CC(OC(=O)\C=C\C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H26O13/c31-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(40-22(35)10-3-14-1-6-16(32)7-2-14)12-20(23)41-28(29)15-4-8-17(33)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+

InChI Key

CAHLQXBTMALBQE-XCVCLJGOSA-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
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Chromone
Glycosyl compound
Benzopyran
1-benzopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acid ester
Pyranone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040473)
Cell membrane (HMDB: HMDB0040473)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040473)

Source

Exogenous

Exogenous (HMDB: HMDB0040473)

Food

Food (HMDB: HMDB0040473)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040473)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040473)

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	0.15 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.36	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.84 m³·mol⁻¹	ChemAxon
Polarizability	59.3 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]+	230.706	30932474
DeepCCS	[M-H]-	228.879	30932474
DeepCCS	[M-2H]-	262.119	30932474
DeepCCS	[M+Na]+	236.311	30932474
AllCCS	[M+H]+	233.4	32859911
AllCCS	[M+H-H2O]+	232.1	32859911
AllCCS	[M+NH4]+	234.6	32859911
AllCCS	[M+Na]+	235.0	32859911
AllCCS	[M-H]-	226.3	32859911
AllCCS	[M+Na-2H]-	227.9	32859911
AllCCS	[M+HCOO]-	229.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-O-(4-Hydroxycinnamoyl) astragalin	OCC1OC(OC2=C(OC3=CC(OC(=O)\C=C\C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	7163.1	Standard polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin	OCC1OC(OC2=C(OC3=CC(OC(=O)\C=C\C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5166.2	Standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin	OCC1OC(OC2=C(OC3=CC(OC(=O)\C=C\C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O	5886.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-O-(4-Hydroxycinnamoyl) astragalin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O	5707.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5765.2	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5724.1	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5715.5	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)OC(CO)C(O)C1O	5702.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C1O	5698.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C1O	5695.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O	5583.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5606.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5647.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5583.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5548.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5533.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5554.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5550.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5531.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5555.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5565.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O	5637.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)OC(CO)C(O)C1O[Si](C)(C)C	5576.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5551.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5584.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5591.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5586.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5591.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5641.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5605.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5584.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O	5469.2	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5443.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5410.1	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5432.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5470.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5497.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5463.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5441.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5405.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5447.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5469.2	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5418.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #20	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5440.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5459.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5438.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5456.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5405.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5450.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5392.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5357.1	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5403.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5391.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5449.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5405.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5404.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5395.5	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5412.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5412.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5434.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5408.1	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5441.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5469.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5497.2	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5454.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5487.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	5318.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5340.5	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5348.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5290.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5326.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5377.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5400.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5366.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5335.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5365.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5325.2	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5351.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5409.5	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #21	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5295.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #22	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5314.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5317.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5306.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5284.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5317.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	5350.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5299.5	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5317.5	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5293.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C=C1	5310.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5252.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5275.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5262.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #34	C[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5303.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5317.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5334.2	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	5313.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	5252.2	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	5294.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5349.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5372.5	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O	5954.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	6007.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5951.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	5948.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)OC(CO)C(O)C1O	5973.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C1O	5966.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C1O	5968.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O	6052.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	6089.1	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C=C1	6123.5	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	6065.3	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	6040.4	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	6026.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(OC(=O)/C=C/C2=CC=C(O)C=C2)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	6036.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	6031.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	6013.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(OC(=O)/C=C/C4=CC=C(O)C=C4)C=C3O2)C=C1	6027.1	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	6037.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O	6112.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	6046.6	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	6018.2	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	6055.5	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	6060.8	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	6058.7	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(OC(=O)/C=C/C4=CC=C(O)C=C4)=CC(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	6050.9	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	6128.0	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	6092.2	Semi standard non polar	33892256
7-O-(4-Hydroxycinnamoyl) astragalin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)C=C1	6079.0	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 - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0imi-6900170000-cbd89ebe9666ac474788	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (1 TMS) - 70eV, Positive	splash10-0f7a-4930004000-e3471a388bbfe806ff42	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS ("7-O-(4-Hydroxycinnamoyl) astragalin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - 7-O-(4-Hydroxycinnamoyl) astragalin 10V, Positive-QTOF	splash10-003s-0510960000-71067b82f753d6d952dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 20V, Positive-QTOF	splash10-015j-0960800000-418137de13edbd682600	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 40V, Positive-QTOF	splash10-0670-2891300000-ebda51522b69cf25eb8d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 10V, Negative-QTOF	splash10-0036-1400890000-865823352db3ed24737a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 20V, Negative-QTOF	splash10-01sj-1630920000-8e20b8e8876ca787b60c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 40V, Negative-QTOF	splash10-001j-4592300000-1be1a42ff363d2e843fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 10V, Positive-QTOF	splash10-001i-0000920000-f3fb4f34e7e21c338a9f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 20V, Positive-QTOF	splash10-001k-0000990000-d16dc97f25ee08ece941	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 40V, Positive-QTOF	splash10-001i-0000900000-8a7aa88ca7521bdbf2d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 10V, Negative-QTOF	splash10-0006-0000090000-20e9fd43e70a52b7116c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 20V, Negative-QTOF	splash10-000x-0000590000-3683807964682d78fa48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-O-(4-Hydroxycinnamoyl) astragalin 40V, Negative-QTOF	splash10-001i-0000900000-4b126c3e41dd320c8b98	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020229

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

131752827

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 7-O-(4-Hydroxycinnamoyl) astragalin (HMDB0040473)

MOL for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

3D MOL for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

3D SDF for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

3D-SDF for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

PDB for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

3D PDB for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

SMILES for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

INCHI for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

Structure for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

3D Structure for HMDB0040473 (7-O-(4-Hydroxycinnamoyl) astragalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra