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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:00:53 UTC

Update Date

2022-03-07 02:55:30 UTC

HMDB ID

HMDB0037756

Secondary Accession Numbers

HMDB37756

Metabolite Identification

Common Name

Tagetiin

Description

Tagetiin belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Based on a literature review very few articles have been published on Tagetiin.

Structure

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

  Mrv0541 05061310002D          

 34 37  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    2.8579    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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    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
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 10  1  0  0  0  0
 32 19  1  0  0  0  0
 33 11  1  0  0  0  0
 33 21  1  0  0  0  0
 34 20  1  0  0  0  0
 34 21  1  0  0  0  0
M  END

HMDB0037756
     RDKit          3D
Tagetiin
 54 57  0  0  0  0  0  0  0  0999 V2000
    0.0170   -2.7002   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.9132   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.5944    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.2323    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    0.1918   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.8986   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -0.9224    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -2.2231    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -2.3372   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.2307    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.7944    1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    1.2917   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    2.4866   -0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.4448    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    2.4884   -0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    0.2476    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    1.6376    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    2.5031    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    3.8071    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    4.2737    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    5.5829    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    3.4656    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    3.9756    2.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    2.1253    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -0.2027   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.4095   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -1.7941   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -3.0703   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -3.4335   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -3.9838   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -5.2808   -2.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -3.6103   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -4.5577   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -2.3300   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    0.2856   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808   -0.8472    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -3.1046    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -2.3345    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -2.1737   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362   -0.1757   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    0.8674    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.8892   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    3.1080   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.7056    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    3.3496   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    2.1078   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    4.4808    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    6.2141    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    3.3989    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    1.5604    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -1.0472   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -2.7774   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -5.9796   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -4.5800   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
 14  5  1  0
 24 17  1  0
 34 26  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 29 52  1  0
 31 53  1  0
 33 54  1  0
M  END

  Mrv0541 05061310002D          

 34 37  0  0  0  0            999 V2000
    3.5724   -0.4125    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
    2.8579    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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    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
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 22  5  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  9  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 10  1  0  0  0  0
 32 19  1  0  0  0  0
 33 11  1  0  0  0  0
 33 21  1  0  0  0  0
 34 20  1  0  0  0  0
 34 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037756

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=C(O)C(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2

> <INCHI_KEY>
YUANNBKEZDNSIV-UHFFFAOYSA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.3757

> <EXACT_MASS>
480.090390726

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33415895527786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
-0.44840061766666717

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.481196025807389

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.610370698310002

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395395250552

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

> <JCHEM_REFRACTIVITY>
111.2564

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037756
     RDKit          3D
Tagetiin
 54 57  0  0  0  0  0  0  0  0999 V2000
    0.0170   -2.7002   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.9132   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.5944    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.2323    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    0.1918   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.8986   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -0.9224    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -2.2231    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -2.3372   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.2307    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.7944    1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    1.2917   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    2.4866   -0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.4448    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    2.4884   -0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    0.2476    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    1.6376    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    2.5031    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    3.8071    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    4.2737    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    5.5829    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    3.4656    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    3.9756    2.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    2.1253    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -0.2027   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.4095   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -1.7941   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -3.0703   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -3.4335   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -3.9838   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -5.2808   -2.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -3.6103   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -4.5577   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -2.3300   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    0.2856   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808   -0.8472    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -3.1046    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -2.3345    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -2.1737   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362   -0.1757   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    0.8674    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.8892   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    3.1080   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.7056    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    3.3496   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    2.1078   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    4.4808    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    6.2141    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    3.3989    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    1.5604    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -1.0472   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -2.7774   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -5.9796   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -4.5800   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
 14  5  1  0
 24 17  1  0
 34 26  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 29 52  1  0
 31 53  1  0
 33 54  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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -4.620   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       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    6    8                                                       
CONECT    4    9   10                                                       
CONECT    5   11   22                                                       
CONECT    6    1    3   19                                                  
CONECT    7    2    8   23                                                  
CONECT    8    3    7   24                                                  
CONECT    9    4   13   25                                                  
CONECT   10    4   12   32                                                  
CONECT   11    5   14   33                                                  
CONECT   12   10   15   16                                                  
CONECT   13    9   15   26                                                  
CONECT   14   11   17   27                                                  
CONECT   15   12   13   28                                                  
CONECT   16   12   20   29                                                  
CONECT   17   14   18   30                                                  
CONECT   18   17   21   31                                                  
CONECT   19    6   20   32                                                  
CONECT   20   16   19   34                                                  
CONECT   21   18   33   34                                                  
CONECT   22    5                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   10   19                                                       
CONECT   33   11   21                                                       
CONECT   34   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0037756
HETATM    1  O1  UNL     1       0.017  -2.700  -0.127  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.950  -1.913  -0.183  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.770  -0.594   0.259  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.507  -0.232   0.737  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.432   0.192  -0.249  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.310  -0.899  -0.419  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.297  -0.922   0.565  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.045  -2.223   0.431  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.638  -2.337  -0.826  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.266   0.231   0.327  1.00  0.00           C  
HETATM   11  O5  UNL     1       4.582   0.794   1.555  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.587   1.292  -0.528  1.00  0.00           C  
HETATM   13  O6  UNL     1       4.263   2.487  -0.505  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.169   1.445   0.043  1.00  0.00           C  
HETATM   15  O7  UNL     1       1.590   2.488  -0.686  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.835   0.248   0.194  1.00  0.00           C  
HETATM   17  C10 UNL     1      -1.796   1.638   0.620  1.00  0.00           C  
HETATM   18  C11 UNL     1      -2.825   2.503   0.224  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.913   3.807   0.612  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.906   4.274   1.449  1.00  0.00           C  
HETATM   21  O8  UNL     1      -1.950   5.583   1.868  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.880   3.466   1.864  1.00  0.00           C  
HETATM   23  O9  UNL     1       0.091   3.976   2.692  1.00  0.00           O  
HETATM   24  C15 UNL     1      -0.827   2.125   1.441  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.995  -0.203  -0.286  1.00  0.00           O  
HETATM   26  C16 UNL     1      -3.215  -1.410  -0.709  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.455  -1.794  -1.193  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.694  -3.070  -1.642  1.00  0.00           C  
HETATM   29  O11 UNL     1      -5.969  -3.434  -2.130  1.00  0.00           O  
HETATM   30  C19 UNL     1      -3.687  -3.984  -1.611  1.00  0.00           C  
HETATM   31  O12 UNL     1      -3.881  -5.281  -2.053  1.00  0.00           O  
HETATM   32  C20 UNL     1      -2.417  -3.610  -1.121  1.00  0.00           C  
HETATM   33  O13 UNL     1      -1.438  -4.558  -1.109  1.00  0.00           O  
HETATM   34  C21 UNL     1      -2.161  -2.330  -0.666  1.00  0.00           C  
HETATM   35  H1  UNL     1       0.923   0.286  -1.230  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.881  -0.847   1.590  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.383  -3.105   0.544  1.00  0.00           H  
HETATM   38  H4  UNL     1       4.816  -2.335   1.246  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.592  -2.174  -0.714  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.136  -0.176  -0.189  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.577   0.867   1.624  1.00  0.00           H  
HETATM   42  H8  UNL     1       3.469   0.889  -1.552  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.826   3.108  -1.114  1.00  0.00           H  
HETATM   44  H10 UNL     1       2.266   1.706   1.112  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.686   3.350  -0.219  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.600   2.108  -0.433  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.700   4.481   0.312  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.682   6.214   1.591  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.862   3.399   3.014  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.007   1.560   1.838  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.256  -1.047  -1.212  1.00  0.00           H  
HETATM   52  H18 UNL     1      -6.724  -2.777  -2.162  1.00  0.00           H  
HETATM   53  H19 UNL     1      -3.150  -5.980  -2.041  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.524  -4.580  -0.842  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   35
CONECT    6    7
CONECT    7    8   10   36
CONECT    8    9   37   38
CONECT    9   39
CONECT   10   11   12   40
CONECT   11   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   44
CONECT   15   45
CONECT   16   17   25
CONECT   17   18   18   24
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   21   22
CONECT   21   48
CONECT   22   23   24   24
CONECT   23   49
CONECT   24   50
CONECT   25   26
CONECT   26   27   27   34
CONECT   27   28   51
CONECT   28   29   30   30
CONECT   29   52
CONECT   30   31   32
CONECT   31   53
CONECT   32   33   34   34
CONECT   33   54
END

HMDB0037756
     RDKit          3D
Tagetiin
 54 57  0  0  0  0  0  0  0  0999 V2000
    0.0170   -2.7002   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.9132   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704   -0.5944    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072   -0.2323    0.7368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    0.1918   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -0.8986   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -0.9224    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -2.2231    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -2.3372   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    0.2307    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.7944    1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    1.2917   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    2.4866   -0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691    1.4448    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    2.4884   -0.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    0.2476    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    1.6376    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    2.5031    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127    3.8071    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065    4.2737    1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    5.5829    1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805    3.4656    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    3.9756    2.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    2.1253    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -0.2027   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.4095   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552   -1.7941   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942   -3.0703   -1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688   -3.4335   -2.1301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874   -3.9838   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -5.2808   -2.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -3.6103   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376   -4.5577   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -2.3300   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    0.2856   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808   -0.8472    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -3.1046    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -2.3345    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -2.1737   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362   -0.1757   -0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    0.8674    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    0.8892   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    3.1080   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.7056    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    3.3496   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    2.1078   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    4.4808    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    6.2141    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    3.3989    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070    1.5604    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -1.0472   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243   -2.7774   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -5.9796   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -4.5800   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
 14  5  1  0
 24 17  1  0
 34 26  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
 27 51  1  0
 29 52  1  0
 31 53  1  0
 33 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Quercetagetin 3-glucoside	HMDB

Chemical Formula

C₂₁H₂₀O₁₃

Average Molecular Weight

480.3757

Monoisotopic Molecular Weight

480.090390726

IUPAC Name

2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

60671-81-0

SMILES

OCC1OC(OC2=C(OC3=C(C(O)=C(O)C(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2

InChI Key

YUANNBKEZDNSIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
Flavone
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
Benzodioxole
Catechol
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Oxacycle
Acetal
Organoheterocyclic compound
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113260 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037756)
Cytoplasm (HMDB: HMDB0037756)

Source

Exogenous

Exogenous (HMDB: HMDB0037756)

Food

Food (HMDB: HMDB0037756)

Endogenous

Plant

Plant (HMDB: HMDB0037756)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037756)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	203 °C	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	2.65 g/L	ALOGPS
logP	0.53	ALOGPS
logP	-0.45	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	226.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.26 m³·mol⁻¹	ChemAxon
Polarizability	44.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.367	30932474
DeepCCS	[M-H]-	198.972	30932474
DeepCCS	[M-2H]-	231.855	30932474
DeepCCS	[M+Na]+	207.28	30932474
AllCCS	[M+H]+	207.2	32859911
AllCCS	[M+H-H2O]+	205.0	32859911
AllCCS	[M+NH4]+	209.3	32859911
AllCCS	[M+Na]+	209.9	32859911
AllCCS	[M-H]-	204.4	32859911
AllCCS	[M+Na-2H]-	204.8	32859911
AllCCS	[M+HCOO]-	205.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tagetiin	OCC1OC(OC2=C(OC3=C(C(O)=C(O)C(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	6127.0	Standard polar	33892256
Tagetiin	OCC1OC(OC2=C(OC3=C(C(O)=C(O)C(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4586.8	Standard non polar	33892256
Tagetiin	OCC1OC(OC2=C(OC3=C(C(O)=C(O)C(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O	4581.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tagetiin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4635.2	Semi standard non polar	33892256
Tagetiin,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4591.8	Semi standard non polar	33892256
Tagetiin,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C2=C1O	4602.9	Semi standard non polar	33892256
Tagetiin,1TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4660.6	Semi standard non polar	33892256
Tagetiin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4672.7	Semi standard non polar	33892256
Tagetiin,1TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)C=C1O	4685.4	Semi standard non polar	33892256
Tagetiin,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)OC(CO)C(O)C1O	4656.3	Semi standard non polar	33892256
Tagetiin,1TMS,isomer #8	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C1O	4654.4	Semi standard non polar	33892256
Tagetiin,1TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C1O	4654.0	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4554.1	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4508.7	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #11	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(O)=C(O)C=C3O2)C=C1O	4471.0	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3O2)=CC=C1O	4447.1	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4466.6	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4445.4	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4470.2	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4496.0	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4449.5	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4428.8	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O	4448.5	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4527.3	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	4421.2	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	4456.6	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4529.9	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4501.5	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #24	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4541.7	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #25	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4518.6	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4541.4	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4518.7	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4487.9	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #29	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4524.8	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4536.6	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4545.7	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #31	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(O)=C(O)C=C3O2)C=C1O	4546.6	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #32	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(O)=C(O)C=C3O2)C=C1O	4520.4	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #33	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(O)=C(O)C=C3O2)C=C1O	4553.3	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #34	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C1O	4518.2	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #35	C[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)OC(CO)C(O)C1O[Si](C)(C)C	4544.2	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #36	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C1O[Si](C)(C)C	4531.8	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	4466.6	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4462.9	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4538.7	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4525.9	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4535.4	Semi standard non polar	33892256
Tagetiin,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	4437.6	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4387.2	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4274.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4388.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4346.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4381.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	4346.6	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4343.2	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4405.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4368.3	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4398.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4289.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4338.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4356.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4315.2	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4350.2	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4349.1	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4315.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4344.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4439.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4481.3	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4433.7	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #29	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4368.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	4267.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #30	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4252.7	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4232.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #32	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C	4292.1	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #33	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	4264.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #34	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4296.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #35	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4302.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4281.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4340.1	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4305.6	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4343.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4295.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #40	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(O)=C(O)C=C3O2)C=C1O	4278.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #41	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(O)=C(O)C=C3O2)C=C1O	4224.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #42	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(O)=C(O)C=C3O2)C=C1O	4289.1	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #43	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4313.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3O2)=CC=C1O	4252.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3O2)=CC=C1O	4202.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3O2)=CC=C1O	4263.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #47	C[Si](C)(C)OC1=C(O)C(O)=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(O)=C1)O2	4324.0	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #48	C[Si](C)(C)OC1=C(O)C(O)=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(O)=C1)O2	4325.2	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #49	C[Si](C)(C)OC1=C(O)C(O)=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(O)=C1)O2	4337.2	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4408.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4304.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4285.7	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #52	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4351.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #53	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4321.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #54	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4356.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #55	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4259.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #56	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4240.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #57	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4260.6	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #58	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4281.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4239.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4366.7	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4219.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4235.7	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #62	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O	4325.0	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #63	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O	4323.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #64	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	4339.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #65	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4324.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #66	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4275.3	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #67	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4335.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #68	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4359.6	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4301.1	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4401.7	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4251.6	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4310.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #72	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4380.6	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #73	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4379.0	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #74	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4394.2	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4357.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4354.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #77	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4385.7	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #78	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4366.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #79	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4359.5	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4320.8	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #80	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4390.7	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #81	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(O)=C(O)C=C3O2)C=C1O	4376.9	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #82	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(O)=C(O)C=C3O2)C=C1O	4374.7	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #83	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(O)=C(O)C=C3O2)C=C1O	4388.2	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #84	C[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4430.4	Semi standard non polar	33892256
Tagetiin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	4248.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4234.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4166.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #100	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4272.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #101	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4275.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #102	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4150.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #103	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4160.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #104	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4182.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #105	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4158.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #106	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4152.5	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #107	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4182.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #108	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4134.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #109	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4144.3	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4229.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #110	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4141.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #111	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O	4261.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #112	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4192.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #113	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4205.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #114	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4244.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #115	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4204.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #116	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4189.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #117	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4252.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #118	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4174.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #119	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4188.3	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4133.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #120	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4183.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #121	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=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(O)=C1)O2	4306.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #122	C[Si](C)(C)OC1=CC(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(O)=C(O)C=C3O2)=CC=C1O	4290.3	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #123	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4318.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #124	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4323.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #125	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4322.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #126	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(O)=C(O)C=C3O2)C=C1O	4311.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4183.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4166.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4177.3	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4211.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4141.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4196.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4318.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	4169.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4364.5	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4309.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	4163.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4146.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4229.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4150.5	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4210.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4114.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4164.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4150.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4191.3	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4159.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4193.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4123.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4175.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4305.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4350.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4298.5	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4251.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4292.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4240.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4336.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4282.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4275.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4221.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4266.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4321.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4367.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4314.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #47	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4245.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #48	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4195.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #49	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4232.3	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4291.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #50	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4278.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #51	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4303.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4270.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #53	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4281.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #54	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4325.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4275.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #56	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4427.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #57	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4210.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #58	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4192.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #59	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4283.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4331.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #60	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4240.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #61	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4290.3	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #62	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4144.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #63	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4121.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #64	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4147.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #65	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4176.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4128.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #67	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4109.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #68	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4129.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #69	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C	4209.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	4184.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #70	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4216.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #71	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4219.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #72	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4170.5	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #73	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4137.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #74	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4169.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #75	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4196.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #76	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4152.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #77	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4125.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #78	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4150.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #79	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4239.5	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4166.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #80	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4248.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #81	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4249.7	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #82	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(O)=C(O)C=C3O2)C=C1O	4161.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #83	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(O)=C(O)C=C3O2)C=C1O	4176.3	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #84	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4204.2	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #85	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(O)=C(O)C=C3O2)C=C1O	4173.5	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #86	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4155.9	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #87	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4214.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #88	C[Si](C)(C)OC1=CC(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(O)=C(O)C=C3O2)=CC=C1O	4143.4	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #89	C[Si](C)(C)OC1=CC(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(O)=C(O)C=C3O2)=CC=C1O	4159.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4244.3	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #90	C[Si](C)(C)OC1=CC(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(O)=C(O)C=C3O2)=CC=C1O	4154.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #91	C[Si](C)(C)OC1=C(O)C(O)=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(O)=C1)O2	4259.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #92	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4194.1	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #93	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4159.5	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #94	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4198.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #95	C[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4225.8	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #96	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4174.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #97	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4144.0	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #98	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4177.6	Semi standard non polar	33892256
Tagetiin,4TMS,isomer #99	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4267.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	4142.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4166.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #100	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C(=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(O)=C1)O2	4187.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #101	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[Si](C)(C)C)C(O)=C(O)C=C3O2)C=C1O	4133.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #102	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4140.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #103	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4151.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #104	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4147.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #105	C[Si](C)(C)OC1=CC(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[Si](C)(C)C)C(O)=C(O)C=C3O2)=CC=C1O	4115.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #106	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4119.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #107	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4134.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #108	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4168.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #109	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4121.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4107.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #110	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4132.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #111	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4176.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #112	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4111.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #113	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4125.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #114	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4113.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #115	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C(=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(O)=C1)O2	4223.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #116	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4110.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #117	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4125.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #118	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4140.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #119	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4127.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4142.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #120	C[Si](C)(C)OC1=CC(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(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4098.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #121	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4161.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #122	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4162.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #123	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4177.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #124	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4175.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #125	C[Si](C)(C)OC1=CC(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(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4143.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #126	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4279.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4285.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4318.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4278.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4108.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4150.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4113.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4134.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4103.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4124.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #21	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4107.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4108.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4160.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #24	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4191.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #25	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4152.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #26	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4103.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #27	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4076.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #28	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4086.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #29	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4123.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4199.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #30	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4146.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #31	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4125.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #32	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4134.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #33	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4167.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #34	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4131.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #35	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4300.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4093.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #37	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4136.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #38	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4102.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #39	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4120.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4135.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #40	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4113.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #41	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4101.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #42	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4098.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #43	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4147.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #44	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4177.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #45	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4141.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #46	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4090.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #47	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4069.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #48	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4074.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #49	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4110.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4177.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #50	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4135.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #51	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4114.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #52	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4118.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #53	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4153.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #54	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4117.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #55	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4290.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #56	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4216.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #57	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4152.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #58	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4193.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #59	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4223.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O)C1O	4096.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #60	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4259.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #61	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4215.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #62	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4194.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #63	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4235.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #64	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4185.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #65	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4305.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #66	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4172.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #67	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4214.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #68	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4165.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #69	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4256.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C)C(O)C1O	4146.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #70	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C)=C3C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4272.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #71	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4134.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #72	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4094.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #73	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4146.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #74	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(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4178.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #75	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4124.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #76	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4089.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #77	C[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4131.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #78	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4187.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #79	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4202.2	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C)C1O	4118.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #80	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4192.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #81	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4076.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #82	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4085.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #83	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4122.8	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #84	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O	4073.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #85	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4090.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #86	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(O[Si](C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C	4129.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #87	C[Si](C)(C)OC1=CC(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(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4070.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #88	C[Si](C)(C)OC1=CC(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(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4079.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #89	C[Si](C)(C)OC1=CC(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(O[Si](C)(C)C)=C(O)C=C3O2)=CC=C1O	4066.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C	4133.4	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #90	C[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	4168.1	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #91	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4098.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #92	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4107.3	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #93	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4136.6	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #94	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O	4099.9	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #95	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4112.0	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #96	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(O)=C(O[Si](C)(C)C)C=C3O2)C=C1O[Si](C)(C)C	4139.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #97	C[Si](C)(C)OC1=CC(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(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4093.7	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #98	C[Si](C)(C)OC1=CC(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(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4100.5	Semi standard non polar	33892256
Tagetiin,5TMS,isomer #99	C[Si](C)(C)OC1=CC(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(O)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4093.0	Semi standard non polar	33892256
Tagetiin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4917.1	Semi standard non polar	33892256
Tagetiin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4866.6	Semi standard non polar	33892256
Tagetiin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C2=C1O	4884.9	Semi standard non polar	33892256
Tagetiin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4918.2	Semi standard non polar	33892256
Tagetiin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4923.1	Semi standard non polar	33892256
Tagetiin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)C=C1O	4939.5	Semi standard non polar	33892256
Tagetiin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)OC(CO)C(O)C1O	4939.1	Semi standard non polar	33892256
Tagetiin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C1O	4933.5	Semi standard non polar	33892256
Tagetiin,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C1O	4934.0	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	5007.2	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4989.6	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #11	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(O)=C(O)C=C3O2)C=C1O	4965.3	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C3O2)=CC=C1O	4937.7	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4943.1	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4925.0	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4937.6	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4968.5	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1O	4976.1	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	4945.0	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O	4948.3	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	4977.7	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	4927.4	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	4947.4	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5006.7	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4977.7	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5000.9	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4978.7	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4997.5	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4968.5	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4949.3	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4962.4	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	5008.6	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	4985.1	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #31	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(O)=C(O)C=C3O2)C=C1O	4998.5	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #32	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(O)=C(O)C=C3O2)C=C1O	4977.1	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #33	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(O)=C(O)C=C3O2)C=C1O	4993.5	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	4995.5	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	5017.3	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	5000.1	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	4965.1	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4952.2	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5002.8	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4998.7	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4993.4	Semi standard non polar	33892256
Tagetiin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4945.6	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	5040.6	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4961.9	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5017.6	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5005.0	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5007.3	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	5031.8	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	5029.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5044.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5032.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5036.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4973.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	5044.4	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5022.4	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5012.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5010.4	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4988.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4981.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4981.6	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5065.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5092.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5055.0	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5035.7	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	5041.3	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #30	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(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1O	5027.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	4984.0	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4966.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4955.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	4960.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #35	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(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5081.4	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5042.7	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5016.4	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5000.3	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #39	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5018.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C2=O)C(O)C(O)C1O	4997.6	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #40	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[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C3O2)C=C1O	4989.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #41	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[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C3O2)C=C1O	4981.7	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #42	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[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C3O2)C=C1O	4983.8	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #43	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5009.6	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #44	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C3O2)=CC=C1O	4953.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #45	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C3O2)=CC=C1O	4944.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C3O2)=CC=C1O	4948.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	4954.4	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4967.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #49	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	4976.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5048.0	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #50	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5066.6	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #51	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5030.9	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #52	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5025.4	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #53	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5009.8	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #54	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C(=O)C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5021.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #55	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(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1O	5048.8	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #56	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(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1O	5065.8	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #57	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(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1O	5027.0	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #58	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5031.3	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #59	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5010.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5033.7	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #60	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	5026.7	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #61	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C3O2)=CC=C1O	4992.7	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #62	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C2=C1O	4987.6	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	5004.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #64	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	5007.6	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #65	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(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5035.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #66	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(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5017.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #67	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(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O	5027.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #68	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5054.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #69	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4998.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5038.0	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #70	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4980.5	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #71	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	4994.4	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #72	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)=C(C1=CC=C(O)C(O)=C1)O2	5007.9	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #73	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5020.9	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #74	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C(=O)C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C(O)=C1)O2	5027.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #75	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4973.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #76	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4990.4	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #77	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5037.8	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #78	CC(C)(C)[Si](C)(C)OC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C=C3O2)=CC=C1O	4993.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #79	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5014.2	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C3C2=O)C(O)C(O)C1O	5008.9	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #80	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(O)=C(O)C=C3O2)C=C1O[Si](C)(C)C(C)(C)C	5035.9	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #81	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(O)=C(O)C=C3O2)C=C1O	5007.1	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #82	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[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C=C3O2)C=C1O	5020.9	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #83	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[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(O)=C(O)C=C3O2)C=C1O	5023.9	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #84	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=C(O)C(O)=C3C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5052.7	Semi standard non polar	33892256
Tagetiin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C2=O)C(O)C(O)C1O	5001.0	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 - Tagetiin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ik9-8903800000-666b14994de23f9ce382	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tagetiin GC-MS (3 TMS) - 70eV, Positive	splash10-001r-3620009000-d7411c4cf35e254acde2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tagetiin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Tagetiin 10V, Positive-QTOF	splash10-0159-0109700000-2d22361905f49eee4ccc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 20V, Positive-QTOF	splash10-014i-0239100000-2ab9122952eaa4afca13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 40V, Positive-QTOF	splash10-0uxu-1944000000-d1112dc4b119d88a7e2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 10V, Negative-QTOF	splash10-00or-1215900000-bca2cde4c5df2e2037c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 20V, Negative-QTOF	splash10-014i-1539200000-b63160e9913aec472deb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 40V, Negative-QTOF	splash10-0aor-5962000000-aada5148aeb894c0db40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 10V, Positive-QTOF	splash10-014i-0009200000-3912be94ff194b41c8e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 20V, Positive-QTOF	splash10-0160-0009900000-6c30136a0de4443fdcf3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 40V, Positive-QTOF	splash10-014i-0009000000-f926ef52b5f0c4a4b877	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 10V, Negative-QTOF	splash10-004i-0000900000-4d9e59ad5d13f1e3906f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 20V, Negative-QTOF	splash10-00or-0005900000-73f940500cbe49698d72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tagetiin 40V, Negative-QTOF	splash10-014i-0019100000-0030b86945f2be822672	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016895

KNApSAcK ID

C00005631

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

14825510

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 Tagetiin (HMDB0037756)

MOL for HMDB0037756 (Tagetiin)

3D MOL for HMDB0037756 (Tagetiin)

3D SDF for HMDB0037756 (Tagetiin)

3D-SDF for HMDB0037756 (Tagetiin)

PDB for HMDB0037756 (Tagetiin)

3D PDB for HMDB0037756 (Tagetiin)

SMILES for HMDB0037756 (Tagetiin)

INCHI for HMDB0037756 (Tagetiin)

Structure for HMDB0037756 (Tagetiin)

3D Structure for HMDB0037756 (Tagetiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra