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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:38 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030239

Secondary Accession Numbers

HMDB30239

Metabolite Identification

Common Name

6''-O-Caffeoylastragalin

Description

6''-O-Caffeoylastragalin belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on 6''-O-Caffeoylastragalin.

Structure

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

  Mrv0541 05061305062D          

 44 48  0  0  0  0            999 V2000
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 21  1  0  0  0  0
 43 30  1  0  0  0  0
 44 29  1  0  0  0  0
 44 30  1  0  0  0  0
M  END

HMDB0030239
     RDKit          3D
6''-O-Caffeoylastragalin
 70 74  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061305062D          

 44 48  0  0  0  0            999 V2000
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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  2  0  0  0  0
 15  6  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22  8  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 14  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 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 22  2  0  0  0  0
 37 24  1  0  0  0  0
 38 25  2  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 12  1  0  0  0  0
 41 22  1  0  0  0  0
 42 20  1  0  0  0  0
 42 28  1  0  0  0  0
 43 21  1  0  0  0  0
 43 30  1  0  0  0  0
 44 29  1  0  0  0  0
 44 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030239

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-15-5-3-14(4-6-15)28-29(25(38)23-19(35)10-16(32)11-20(23)42-28)44-30-27(40)26(39)24(37)21(43-30)12-41-22(36)8-2-13-1-7-17(33)18(34)9-13/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-2+

> <INCHI_KEY>
GZORMMCZSCNNCI-KRXBUXKQSA-N

> <FORMULA>
C30H26O14

> <MOLECULAR_WEIGHT>
610.519

> <EXACT_MASS>
610.13225554

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
58.61476563488543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.585490100333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.37258490196437

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433161246442906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110339111198

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999992

> <JCHEM_REFRACTIVITY>
150.82410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030239
     RDKit          3D
6''-O-Caffeoylastragalin
 70 74  0  0  0  0  0  0  0  0999 V2000
    3.0495    0.1954   -1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.6260    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    0.5633    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    0.0880   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.0007   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    0.4305    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167    0.3265    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9615   -0.2086    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3355   -0.3176    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952   -0.6394   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2550   -1.1808   -1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -0.5358   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.1318    0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    1.2155    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -0.1363    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    0.0676    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -1.1061   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.0539    0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -0.5719   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    0.7163   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8072    1.7091    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    3.0537    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    4.0693    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    3.7870    2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    4.8329    3.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    2.4843    2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.4860    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100    1.0879   -1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675    0.2886   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745    0.7693   -2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -0.0573   -3.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900    0.5175   -4.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -1.3750   -3.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1219   -1.8785   -2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -3.1722   -3.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -1.0411   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -1.4703   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -2.6264   -1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -2.3200    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -3.4157    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.1503    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.9124    2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.9662    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.4490    1.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    0.9362    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -0.2775   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    0.8569    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5164    0.6773    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9269   -0.7154   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703   -1.5066   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081   -0.8741   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    1.9130   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    1.7028    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.6301   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -1.1255   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    3.2999   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    5.1058    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    5.0576    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    2.2804    3.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.4862    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1409    1.8063   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9263   -0.0970   -5.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6096   -2.0242   -4.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -3.7391   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -2.5464   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -3.2509    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -3.1069    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -1.7205    3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.3002    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -2.0704    0.8179 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  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 17 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 12  5  1  0
 43 15  1  0
 37 19  1  0
 27 21  1  0
 36 29  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 30 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -16.170   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       1.334 -10.010   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       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000 -18.480   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -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       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667  -9.240   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       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7   13                                                       
CONECT    2    8   13                                                       
CONECT    3    5   14                                                       
CONECT    4    6   14                                                       
CONECT    5    3   15                                                       
CONECT    6    4   15                                                       
CONECT    7    1   17                                                       
CONECT    8    2   22                                                       
CONECT    9   13   18                                                       
CONECT   10   16   19                                                       
CONECT   11   16   20                                                       
CONECT   12   21   41                                                       
CONECT   13    1    2    9                                                  
CONECT   14    3    4   28                                                  
CONECT   15    5    6   31                                                  
CONECT   16   10   11   32                                                  
CONECT   17    7   18   33                                                  
CONECT   18    9   17   34                                                  
CONECT   19   10   23   35                                                  
CONECT   20   11   23   42                                                  
CONECT   21   12   24   43                                                  
CONECT   22    8   36   41                                                  
CONECT   23   19   20   25                                                  
CONECT   24   21   26   37                                                  
CONECT   25   23   29   38                                                  
CONECT   26   24   27   39                                                  
CONECT   27   26   30   40                                                  
CONECT   28   14   29   42                                                  
CONECT   29   25   28   44                                                  
CONECT   30   27   43   44                                                  
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   22                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   12   22                                                       
CONECT   42   20   28                                                       
CONECT   43   21   30                                                       
CONECT   44   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0030239
HETATM    1  O1  UNL     1       3.050   0.195  -1.006  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.408   0.626   0.114  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.833   0.563   0.444  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.741   0.088  -0.357  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.170   0.001  -0.082  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.737   0.430   1.096  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.117   0.326   1.319  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.961  -0.209   0.371  1.00  0.00           C  
HETATM    9  O2  UNL     1      11.336  -0.318   0.580  1.00  0.00           O  
HETATM   10  C8  UNL     1       9.395  -0.639  -0.810  1.00  0.00           C  
HETATM   11  O3  UNL     1      10.255  -1.181  -1.767  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.038  -0.536  -1.026  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.462   1.132   0.973  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.083   1.216   0.711  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.454  -0.136   0.458  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.888   0.068   0.226  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.614  -1.106  -0.001  1.00  0.00           C  
HETATM   18  O6  UNL     1      -2.912  -1.054   0.559  1.00  0.00           O  
HETATM   19  C13 UNL     1      -3.938  -0.572  -0.266  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.336   0.716  -0.181  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.807   1.709   0.735  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.137   3.054   0.504  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.742   4.069   1.349  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.994   3.787   2.472  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.597   4.833   3.327  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.662   2.484   2.718  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.068   1.486   1.859  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.310   1.088  -1.026  1.00  0.00           O  
HETATM   29  C21 UNL     1      -5.868   0.289  -1.886  1.00  0.00           C  
HETATM   30  C22 UNL     1      -6.874   0.769  -2.721  1.00  0.00           C  
HETATM   31  C23 UNL     1      -7.482  -0.057  -3.641  1.00  0.00           C  
HETATM   32  O9  UNL     1      -8.490   0.518  -4.442  1.00  0.00           O  
HETATM   33  C24 UNL     1      -7.138  -1.375  -3.785  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.122  -1.878  -2.949  1.00  0.00           C  
HETATM   35  O10 UNL     1      -5.782  -3.172  -3.088  1.00  0.00           O  
HETATM   36  C26 UNL     1      -5.510  -1.041  -2.021  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.514  -1.470  -1.180  1.00  0.00           C  
HETATM   38  O11 UNL     1      -4.110  -2.626  -1.203  1.00  0.00           O  
HETATM   39  C28 UNL     1      -0.867  -2.320   0.420  1.00  0.00           C  
HETATM   40  O12 UNL     1      -1.715  -3.416   0.445  1.00  0.00           O  
HETATM   41  C29 UNL     1      -0.213  -2.150   1.780  1.00  0.00           C  
HETATM   42  O13 UNL     1      -1.217  -1.912   2.696  1.00  0.00           O  
HETATM   43  C30 UNL     1       0.697  -0.966   1.706  1.00  0.00           C  
HETATM   44  O14 UNL     1       2.018  -1.449   1.602  1.00  0.00           O  
HETATM   45  H1  UNL     1       5.135   0.936   1.412  1.00  0.00           H  
HETATM   46  H2  UNL     1       5.388  -0.277  -1.325  1.00  0.00           H  
HETATM   47  H3  UNL     1       7.091   0.857   1.859  1.00  0.00           H  
HETATM   48  H4  UNL     1       9.516   0.677   2.260  1.00  0.00           H  
HETATM   49  H5  UNL     1      11.927  -0.715  -0.138  1.00  0.00           H  
HETATM   50  H6  UNL     1       9.870  -1.507  -2.645  1.00  0.00           H  
HETATM   51  H7  UNL     1       7.608  -0.874  -1.948  1.00  0.00           H  
HETATM   52  H8  UNL     1       0.852   1.913  -0.126  1.00  0.00           H  
HETATM   53  H9  UNL     1       0.612   1.703   1.614  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.981  -0.630  -0.357  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.715  -1.125  -1.133  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.724   3.300  -0.374  1.00  0.00           H  
HETATM   57  H13 UNL     1      -3.995   5.106   1.173  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.239   5.058   4.079  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.072   2.280   3.608  1.00  0.00           H  
HETATM   60  H16 UNL     1      -2.778   0.486   2.133  1.00  0.00           H  
HETATM   61  H17 UNL     1      -7.141   1.806  -2.604  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.926  -0.097  -5.109  1.00  0.00           H  
HETATM   63  H19 UNL     1      -7.610  -2.024  -4.501  1.00  0.00           H  
HETATM   64  H20 UNL     1      -5.149  -3.739  -2.661  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.087  -2.546  -0.359  1.00  0.00           H  
HETATM   66  H22 UNL     1      -2.401  -3.251   1.133  1.00  0.00           H  
HETATM   67  H23 UNL     1       0.321  -3.107   1.992  1.00  0.00           H  
HETATM   68  H24 UNL     1      -0.899  -1.721   3.605  1.00  0.00           H  
HETATM   69  H25 UNL     1       0.569  -0.300   2.566  1.00  0.00           H  
HETATM   70  H26 UNL     1       2.016  -2.070   0.818  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   45
CONECT    4    5   46
CONECT    5    6    6   12
CONECT    6    7   47
CONECT    7    8    8   48
CONECT    8    9   10
CONECT    9   49
CONECT   10   11   12   12
CONECT   11   50
CONECT   12   51
CONECT   13   14
CONECT   14   15   52   53
CONECT   15   16   43   54
CONECT   16   17
CONECT   17   18   39   55
CONECT   18   19
CONECT   19   20   20   37
CONECT   20   21   28
CONECT   21   22   22   27
CONECT   22   23   56
CONECT   23   24   24   57
CONECT   24   25   26
CONECT   25   58
CONECT   26   27   27   59
CONECT   27   60
CONECT   28   29
CONECT   29   30   30   36
CONECT   30   31   61
CONECT   31   32   33   33
CONECT   32   62
CONECT   33   34   63
CONECT   34   35   36   36
CONECT   35   64
CONECT   36   37
CONECT   37   38   38
CONECT   39   40   41   65
CONECT   40   66
CONECT   41   42   43   67
CONECT   42   68
CONECT   43   44   69
CONECT   44   70
END

HMDB0030239
     RDKit          3D
6''-O-Caffeoylastragalin
 70 74  0  0  0  0  0  0  0  0999 V2000
    3.0495    0.1954   -1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080    0.6260    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    0.5633    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    0.0880   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    0.0007   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    0.4305    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167    0.3265    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9615   -0.2086    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3355   -0.3176    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952   -0.6394   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2550   -1.1808   -1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0379   -0.5358   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    1.1318    0.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834    1.2155    0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -0.1363    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    0.0676    0.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -1.1061   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -1.0539    0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -0.5719   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    0.7163   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8072    1.7091    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    3.0537    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    4.0693    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    3.7870    2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    4.8329    3.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    2.4843    2.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680    1.4860    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100    1.0879   -1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675    0.2886   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745    0.7693   -2.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -0.0573   -3.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900    0.5175   -4.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1384   -1.3750   -3.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1219   -1.8785   -2.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -3.1722   -3.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -1.0411   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -1.4703   -1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -2.6264   -1.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -2.3200    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153   -3.4157    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127   -2.1503    1.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.9124    2.6962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -0.9662    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -1.4490    1.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    0.9362    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -0.2775   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    0.8569    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5164    0.6773    2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9269   -0.7154   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703   -1.5066   -2.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081   -0.8741   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523    1.9130   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6117    1.7028    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.6301   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -1.1255   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    3.2999   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    5.1058    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    5.0576    4.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0716    2.2804    3.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.4862    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1409    1.8063   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9263   -0.0970   -5.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6096   -2.0242   -4.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -3.7391   -2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -2.5464   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -3.2509    1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -3.1069    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -1.7205    3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.3002    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160   -2.0704    0.8179 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  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 17 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 12  5  1  0
 43 15  1  0
 37 19  1  0
 27 21  1  0
 36 29  1  0
  3 45  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 17 55  1  0
 22 56  1  0
 23 57  1  0
 25 58  1  0
 26 59  1  0
 27 60  1  0
 30 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 39 65  1  0
 40 66  1  0
 41 67  1  0
 42 68  1  0
 43 69  1  0
 44 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-[[6-O-[(2E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
Kaempferol 3-(6''-caffeoylglucoside)	HMDB
(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₃₀H₂₆O₁₄

Average Molecular Weight

610.519

Monoisotopic Molecular Weight

610.13225554

IUPAC Name

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

Traditional Name

(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

190328-43-9

SMILES

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

InChI Identifier

InChI=1S/C30H26O14/c31-15-5-3-14(4-6-15)28-29(25(38)23-19(35)10-16(32)11-20(23)42-28)44-30-27(40)26(39)24(37)21(43-30)12-41-22(36)8-2-13-1-7-17(33)18(34)9-13/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-2+

InChI Key

GZORMMCZSCNNCI-KRXBUXKQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030239)
Cell membrane (HMDB: HMDB0030239)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030239)

Source

Endogenous

Endogenous (HMDB: HMDB0030239)

Plant

Plant (HMDB: HMDB0030239)

Exogenous

Food

Food (HMDB: HMDB0030239)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0030239)

Process

Not Available

Role

Not Available

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	5.35 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.59	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.82 m³·mol⁻¹	ChemAxon
Polarizability	58.61 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]+	237.024	30932474
DeepCCS	[M-H]-	235.199	30932474
DeepCCS	[M-2H]-	268.441	30932474
DeepCCS	[M+Na]+	242.629	30932474
AllCCS	[M+H]+	235.3	32859911
AllCCS	[M+H-H2O]+	234.1	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.8	32859911
AllCCS	[M-H]-	228.8	32859911
AllCCS	[M+Na-2H]-	230.6	32859911
AllCCS	[M+HCOO]-	232.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Caffeoylastragalin	OC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O	8160.8	Standard polar	33892256
6''-O-Caffeoylastragalin	OC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O	5315.9	Standard non polar	33892256
6''-O-Caffeoylastragalin	OC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C1O	6063.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6''-O-Caffeoylastragalin,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	5846.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)=CC=C1O	5907.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1O	5894.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5897.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5847.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5868.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	5857.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TMS,isomer #8	C[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	5859.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5784.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O)=CC=C1O	5800.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5808.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5792.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1O[Si](C)(C)C	5828.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5799.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5830.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O)C=C1O	5788.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5794.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5778.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5785.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5800.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5792.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5803.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5803.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5761.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5758.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5766.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5754.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5773.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #28	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5793.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5762.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5799.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	5762.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O	5795.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #7	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C	5796.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5809.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5840.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5611.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	5663.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5636.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5612.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5587.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5627.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5655.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5593.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5643.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5678.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	5622.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5626.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5659.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #21	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5711.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5608.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5590.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5648.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5577.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5636.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5599.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5663.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5592.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5603.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5652.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)=CC=C1O	5628.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)=CC=C1O	5575.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O)C=C1O[Si](C)(C)C	5636.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #34	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	5648.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	5676.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #36	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	5631.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5603.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5583.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5569.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	5655.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5630.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5590.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5585.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5645.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #44	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5618.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #45	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5569.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #46	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	5639.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #47	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5574.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #48	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5619.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #49	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5588.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5629.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5657.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #51	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5589.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #52	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5634.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #53	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5565.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #54	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5608.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	5633.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5640.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5654.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5618.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5630.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)=CC=C1O	5609.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5439.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	5483.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5453.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5487.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5551.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5563.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	5540.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5447.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5432.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5471.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5497.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5423.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5430.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5476.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5502.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #23	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1O	5486.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #24	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5456.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #25	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1O	5549.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5460.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5501.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5529.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5483.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5501.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5512.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5565.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #32	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5488.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5514.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5570.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)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	5552.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #36	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5414.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5483.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5399.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5475.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5464.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5466.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5388.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5455.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #43	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5454.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #44	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5530.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #45	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5481.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #46	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5469.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #47	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5382.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #48	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5454.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #49	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5460.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5491.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #50	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5534.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #51	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5486.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #52	C[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1O	5465.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #53	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	5508.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #54	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	5440.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #55	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	5552.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #56	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5408.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #57	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5388.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5464.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #59	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5379.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5420.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #60	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5444.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #61	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	5472.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #62	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5372.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #63	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5445.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #64	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5480.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #65	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	5462.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #66	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5498.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #67	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5402.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5487.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #69	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	5515.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5506.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #70	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	5494.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	5468.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	5497.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O	6119.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)=CC=C1O	6161.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1O	6146.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	6115.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	6094.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6101.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O	6126.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C1O	6127.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	6245.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C(O)C(O)C2O)=CC=C1O	6253.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1O	6270.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1O	6253.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	6272.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6244.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	6275.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)C(O)C(O)C2O)C=C1O	6254.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	6261.4	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6247.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	6226.7	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)OCC2OC(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	6253.0	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	6234.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	6259.6	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6239.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	6212.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C=C1)O2	6209.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	6233.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6207.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6235.1	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)OC(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6260.3	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6216.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	6239.9	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(OC1OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C=C1)O2	6212.8	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	6264.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C(O)=C2)OC(OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	6244.5	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	6244.2	Semi standard non polar	33892256
6''-O-Caffeoylastragalin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(OC3OC(COC(=O)/C=C/C4=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)C(O)C3O)=C(C3=CC=C(O)C=C3)OC2=C1	6273.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-4983240000-31b6045c19c787df5ee5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (1 TMS) - 70eV, Positive	splash10-03dr-3924203000-dc675f14a84e44b915e7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6''-O-Caffeoylastragalin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 10V, Positive-QTOF	splash10-01p9-0490323000-c0f50540510798225fa2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 20V, Positive-QTOF	splash10-000i-0290000000-65af5f0075b9806055a0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 40V, Positive-QTOF	splash10-000i-0790000000-bcd1310166746bd30797	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 10V, Negative-QTOF	splash10-06vr-0940103000-eaad8c6c70bbe4f5eb8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 20V, Negative-QTOF	splash10-002r-0960100000-d82a4c00a7a4bbc89e36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 40V, Negative-QTOF	splash10-000i-1970000000-53eaa325a112015c742b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 10V, Negative-QTOF	splash10-0a4i-0000009000-5c7c4fbb399141b778a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 20V, Negative-QTOF	splash10-0a4i-0400019000-a13d1e05c34f196393bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 40V, Negative-QTOF	splash10-0g1r-1910111000-6c45c86c83cfdb615325	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 10V, Positive-QTOF	splash10-03di-0000009000-fbe5da1ff0f6b81a4e76	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 20V, Positive-QTOF	splash10-03di-0000009000-693a4c61c606a0a2c1f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6''-O-Caffeoylastragalin 40V, Positive-QTOF	splash10-0w29-1900113000-35a5e640b7165c0b17b0	2021-09-25	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

FDB002062

KNApSAcK ID

C00013773

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

131750986

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818251

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 6''-O-Caffeoylastragalin (HMDB0030239)

MOL for HMDB0030239 (6''-O-Caffeoylastragalin)

3D MOL for HMDB0030239 (6''-O-Caffeoylastragalin)

3D SDF for HMDB0030239 (6''-O-Caffeoylastragalin)

3D-SDF for HMDB0030239 (6''-O-Caffeoylastragalin)

PDB for HMDB0030239 (6''-O-Caffeoylastragalin)

3D PDB for HMDB0030239 (6''-O-Caffeoylastragalin)

SMILES for HMDB0030239 (6''-O-Caffeoylastragalin)

INCHI for HMDB0030239 (6''-O-Caffeoylastragalin)

Structure for HMDB0030239 (6''-O-Caffeoylastragalin)

3D Structure for HMDB0030239 (6''-O-Caffeoylastragalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra