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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:29:50 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034612

Secondary Accession Numbers

HMDB34612

Metabolite Identification

Common Name

Torachrysone 8-(2-apiosylglucoside)

Description

Torachrysone 8-(2-apiosylglucoside) belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Torachrysone 8-(2-apiosylglucoside) has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, herbs and spices, pulses, and robusta coffees (Coffea canephora). This could make torachrysone 8-(2-apiosylglucoside) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Torachrysone 8-(2-apiosylglucoside).

Structure

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


  Mrv0541 05061307572D          

 38 41  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 21  1  0  0  0  0
 38 24  1  0  0  0  0
M  END

HMDB0034612
     RDKit          3D
Torachrysone 8-(2-apiosylglucoside)
 70 73  0  0  0  0  0  0  0  0999 V2000
   -2.5940   -0.6874    5.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307572D          

 38 41  0  0  0  0            999 V2000
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 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25  8  1  0  0  0  0
 25  9  1  0  0  0  0
 25 22  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28 11  2  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 22  1  0  0  0  0
 33 25  1  0  0  0  0
 34  3  1  0  0  0  0
 34 13  1  0  0  0  0
 35  9  1  0  0  0  0
 35 24  1  0  0  0  0
 36 14  1  0  0  0  0
 36 23  1  0  0  0  0
 37 15  1  0  0  0  0
 37 23  1  0  0  0  0
 38 21  1  0  0  0  0
 38 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034612

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O13/c1-10-4-12-5-13(34-3)6-14(17(12)19(30)16(10)11(2)28)36-23-21(20(31)18(29)15(7-26)37-23)38-24-22(32)25(33,8-27)9-35-24/h4-6,15,18,20-24,26-27,29-33H,7-9H2,1-3H3

> <INCHI_KEY>
BABLZVVVBXCYEN-UHFFFAOYSA-N

> <FORMULA>
C25H32O13

> <MOLECULAR_WEIGHT>
540.5138

> <EXACT_MASS>
540.18429111

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
53.57016573843045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{8-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl}ethan-1-one

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-0.6255775816666659

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.809841517029014

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.59535003187875

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092571845827

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996

> <JCHEM_REFRACTIVITY>
127.19179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{8-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034612
     RDKit          3D
Torachrysone 8-(2-apiosylglucoside)
 70 73  0  0  0  0  0  0  0  0999 V2000
   -2.5940   -0.6874    5.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -1.2485    4.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.7160    3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.2482    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.7424    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.2532   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -2.2987   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -3.3880   -1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -4.4530   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -5.7535   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -6.0544   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -4.1447   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -4.2793   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -2.7036   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -2.4626   -2.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -1.8253   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -0.5024   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.3423   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    0.9302   -1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    2.0740   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    2.5637    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    2.5569    1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    3.9482    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    4.8898    0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    1.5321    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    1.3381    1.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.3135    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    0.8177   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    0.2429   -1.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    1.8901   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    2.3746   -2.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    3.4488   -3.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    1.7941   -3.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    2.3928   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    3.5227   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    1.8665    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.8265    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.3315    2.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.1580    6.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523   -0.9205    5.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    0.4121    5.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279   -2.0643    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.7665    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -4.4910    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -5.6551   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -6.5367   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -5.6071   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -4.7821   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -3.5941   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -2.6124   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -3.2903   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -1.9299    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.1657    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    2.8663   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.9298   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    1.9878    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    4.2123    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    3.9422   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    4.6256    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    1.8260   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.6575    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    0.1947   -2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    3.2725   -4.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    4.4779   -2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    3.3590   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    4.3821   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116    3.9477    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    3.2147   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    2.2750    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    0.7545    3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38  3  1  0
 16  7  1  0
 25 18  1  0
 37 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.058 -11.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.105 -11.610   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.089 -10.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.565 -11.610   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.028 -10.786   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.624  -9.669   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.726 -13.141   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.581 -10.145   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   34                                                            
CONECT    4   10   12                                                       
CONECT    5   12   13                                                       
CONECT    6   13   14                                                       
CONECT    7   15   26                                                       
CONECT    8   25   27                                                       
CONECT    9   25   35                                                       
CONECT   10    1    4   16                                                  
CONECT   11    2   16   28                                                  
CONECT   12    4    5   17                                                  
CONECT   13    5    6   34                                                  
CONECT   14    6   17   36                                                  
CONECT   15    7   18   37                                                  
CONECT   16   10   11   19                                                  
CONECT   17   12   14   19                                                  
CONECT   18   15   20   29                                                  
CONECT   19   16   17   30                                                  
CONECT   20   18   21   31                                                  
CONECT   21   20   23   38                                                  
CONECT   22   24   25   32                                                  
CONECT   23   21   36   37                                                  
CONECT   24   22   35   38                                                  
CONECT   25    8    9   22   33                                             
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28   11                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   22                                                            
CONECT   33   25                                                            
CONECT   34    3   13                                                       
CONECT   35    9   24                                                       
CONECT   36   14   23                                                       
CONECT   37   15   23                                                       
CONECT   38   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0034612
HETATM    1  C1  UNL     1      -2.594  -0.687   5.331  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.779  -1.249   4.322  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.859  -0.716   3.044  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.069  -1.248   2.032  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.127  -0.742   0.758  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.359  -1.253  -0.241  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.566  -2.299  -0.203  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.126  -3.388  -1.000  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.979  -4.453  -0.697  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.481  -5.753  -1.268  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.761  -6.054  -0.762  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.307  -4.145  -1.345  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.316  -4.279  -0.414  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.322  -2.704  -1.873  1.00  0.00           C  
HETATM   15  O6  UNL     1       3.637  -2.463  -2.268  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.908  -1.825  -0.722  1.00  0.00           C  
HETATM   17  O7  UNL     1       1.810  -0.502  -1.041  1.00  0.00           O  
HETATM   18  C11 UNL     1       2.593   0.342  -0.279  1.00  0.00           C  
HETATM   19  O8  UNL     1       3.516   0.930  -1.176  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.979   2.074  -0.585  1.00  0.00           C  
HETATM   21  C13 UNL     1       2.929   2.564   0.382  1.00  0.00           C  
HETATM   22  O9  UNL     1       3.485   2.557   1.644  1.00  0.00           O  
HETATM   23  C14 UNL     1       2.435   3.948   0.032  1.00  0.00           C  
HETATM   24  O10 UNL     1       3.433   4.890   0.041  1.00  0.00           O  
HETATM   25  C15 UNL     1       1.842   1.532   0.218  1.00  0.00           C  
HETATM   26  O11 UNL     1       1.265   1.338   1.468  1.00  0.00           O  
HETATM   27  C16 UNL     1      -1.979   0.313   0.457  1.00  0.00           C  
HETATM   28  C17 UNL     1      -2.024   0.818  -0.855  1.00  0.00           C  
HETATM   29  O12 UNL     1      -1.230   0.243  -1.758  1.00  0.00           O  
HETATM   30  C18 UNL     1      -2.879   1.890  -1.196  1.00  0.00           C  
HETATM   31  C19 UNL     1      -2.890   2.375  -2.558  1.00  0.00           C  
HETATM   32  C20 UNL     1      -3.690   3.449  -3.119  1.00  0.00           C  
HETATM   33  O13 UNL     1      -2.102   1.794  -3.385  1.00  0.00           O  
HETATM   34  C21 UNL     1      -3.645   2.393  -0.176  1.00  0.00           C  
HETATM   35  C22 UNL     1      -4.576   3.523  -0.394  1.00  0.00           C  
HETATM   36  C23 UNL     1      -3.578   1.866   1.129  1.00  0.00           C  
HETATM   37  C24 UNL     1      -2.749   0.827   1.457  1.00  0.00           C  
HETATM   38  C25 UNL     1      -2.705   0.331   2.746  1.00  0.00           C  
HETATM   39  H1  UNL     1      -2.292  -1.158   6.290  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.652  -0.920   5.100  1.00  0.00           H  
HETATM   41  H3  UNL     1      -2.387   0.412   5.327  1.00  0.00           H  
HETATM   42  H4  UNL     1      -0.428  -2.064   2.322  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.675  -2.767   0.813  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.091  -4.491   0.407  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.502  -5.655  -2.374  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.209  -6.537  -1.006  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.448  -5.607  -1.293  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.514  -4.782  -2.230  1.00  0.00           H  
HETATM   49  H11 UNL     1       4.028  -3.594  -0.517  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.594  -2.612  -2.680  1.00  0.00           H  
HETATM   51  H13 UNL     1       3.959  -3.290  -2.718  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.641  -1.930   0.133  1.00  0.00           H  
HETATM   53  H15 UNL     1       3.193  -0.166   0.485  1.00  0.00           H  
HETATM   54  H16 UNL     1       4.156   2.866  -1.355  1.00  0.00           H  
HETATM   55  H17 UNL     1       4.969   1.930  -0.088  1.00  0.00           H  
HETATM   56  H18 UNL     1       4.292   1.988   1.708  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.673   4.212   0.805  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.945   3.942  -0.958  1.00  0.00           H  
HETATM   59  H21 UNL     1       4.138   4.626   0.694  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.074   1.826  -0.517  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.866   1.658   2.188  1.00  0.00           H  
HETATM   62  H24 UNL     1      -0.915   0.195  -2.633  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.695   3.273  -4.272  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.283   4.478  -2.970  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.751   3.359  -2.866  1.00  0.00           H  
HETATM   66  H28 UNL     1      -4.104   4.382  -0.880  1.00  0.00           H  
HETATM   67  H29 UNL     1      -4.812   3.948   0.654  1.00  0.00           H  
HETATM   68  H30 UNL     1      -5.565   3.215  -0.780  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.191   2.275   1.927  1.00  0.00           H  
HETATM   70  H32 UNL     1      -3.328   0.755   3.534  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   38
CONECT    4    5   42
CONECT    5    6   27   27
CONECT    6    7
CONECT    7    8   16   43
CONECT    8    9
CONECT    9   10   12   44
CONECT   10   11   45   46
CONECT   11   47
CONECT   12   13   14   48
CONECT   13   49
CONECT   14   15   16   50
CONECT   15   51
CONECT   16   17   52
CONECT   17   18
CONECT   18   19   25   53
CONECT   19   20
CONECT   20   21   54   55
CONECT   21   22   23   25
CONECT   22   56
CONECT   23   24   57   58
CONECT   24   59
CONECT   25   26   60
CONECT   26   61
CONECT   27   28   37
CONECT   28   29   30   30
CONECT   29   62
CONECT   30   31   34
CONECT   31   32   33   33
CONECT   32   63   64   65
CONECT   34   35   36   36
CONECT   35   66   67   68
CONECT   36   37   69
CONECT   37   38   38
CONECT   38   70
END

HMDB0034612
     RDKit          3D
Torachrysone 8-(2-apiosylglucoside)
 70 73  0  0  0  0  0  0  0  0999 V2000
   -2.5940   -0.6874    5.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786   -1.2485    4.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.7160    3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.2482    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -0.7424    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -1.2532   -0.2410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -2.2987   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -3.3880   -1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -4.4530   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814   -5.7535   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -6.0544   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -4.1447   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -4.2793   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -2.7036   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -2.4626   -2.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -1.8253   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -0.5024   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.3423   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    0.9302   -1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    2.0740   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    2.5637    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    2.5569    1.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    3.9482    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    4.8898    0.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416    1.5321    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    1.3381    1.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9792    0.3135    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240    0.8177   -0.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    0.2429   -1.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8789    1.8901   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    2.3746   -2.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    3.4488   -3.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    1.7941   -3.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445    2.3928   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759    3.5227   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    1.8665    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486    0.8265    1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.3315    2.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.1580    6.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6523   -0.9205    5.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    0.4121    5.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279   -2.0643    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -2.7665    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -4.4910    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020   -5.6551   -2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -6.5367   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -5.6071   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -4.7821   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -3.5941   -0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -2.6124   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -3.2903   -2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -1.9299    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -0.1657    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    2.8663   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.9298   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    1.9878    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    4.2123    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    3.9422   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    4.6256    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    1.8260   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.6575    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    0.1947   -2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    3.2725   -4.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    4.4779   -2.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    3.3590   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041    4.3821   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116    3.9477    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5646    3.2147   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    2.2750    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    0.7545    3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
  5 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38  3  1  0
 16  7  1  0
 25 18  1  0
 37 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 29 62  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₁₃

Average Molecular Weight

540.5138

Monoisotopic Molecular Weight

540.18429111

IUPAC Name

1-{8-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl}ethan-1-one

Traditional Name

1-{8-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl}ethanone

CAS Registry Number

245724-11-2

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1

InChI Identifier

InChI=1S/C25H32O13/c1-10-4-12-5-13(34-3)6-14(17(12)19(30)16(10)11(2)28)36-23-21(20(31)18(29)15(7-26)37-23)38-24-22(32)25(33,8-27)9-35-24/h4-6,15,18,20-24,26-27,29-33H,7-9H2,1-3H3

InChI Key

BABLZVVVBXCYEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
1-naphthol
O-glycosyl compound
Naphthalene
Acetophenone
Anisole
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxane
Tetrahydrofuran
Tertiary alcohol
Vinylogous acid
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034612)
Cytoplasm (HMDB: HMDB0034612)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034612)

Source

Exogenous

Food

Food (HMDB: HMDB0034612)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Not Available

Nutrient (HMDB: HMDB0034612)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.94 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-0.63	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.19 m³·mol⁻¹	ChemAxon
Polarizability	53.57 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	222.795	31661259
DarkChem	[M-H]-	221.107	31661259
DeepCCS	[M+H]+	215.487	30932474
DeepCCS	[M-H]-	213.092	30932474
DeepCCS	[M-2H]-	245.976	30932474
DeepCCS	[M+Na]+	221.637	30932474
AllCCS	[M+H]+	221.1	32859911
AllCCS	[M+H-H2O]+	219.5	32859911
AllCCS	[M+NH4]+	222.5	32859911
AllCCS	[M+Na]+	222.9	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	218.5	32859911
AllCCS	[M+HCOO]-	220.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Torachrysone 8-(2-apiosylglucoside)	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4120.7	Standard polar	33892256
Torachrysone 8-(2-apiosylglucoside)	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4173.5	Standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside)	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4615.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Torachrysone 8-(2-apiosylglucoside),1TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4289.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4262.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4271.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4321.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4258.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4309.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TMS,isomer #7	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4301.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4202.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #10	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4206.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #11	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4185.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #12	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4225.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #13	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4136.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4207.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4178.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #16	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4184.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #17	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4252.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #18	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4225.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #19	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4168.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4192.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #20	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4142.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #21	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4214.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4226.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4155.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4218.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4188.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4189.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4228.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4144.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4118.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4089.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4149.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4115.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4066.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4037.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4095.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #16	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4124.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #17	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4032.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #18	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4111.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #19	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4067.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4144.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4075.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #21	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4151.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #22	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4121.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #23	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4053.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #24	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4036.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #25	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4093.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #26	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4052.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #27	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4127.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #28	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4107.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #29	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4027.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4078.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #30	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4022.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #31	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4076.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #32	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4102.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #33	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4064.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #34	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4118.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #35	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4039.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4136.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4105.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4120.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4045.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4103.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4071.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4021.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3996.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3957.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4002.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3989.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3917.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3933.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #16	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3958.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #17	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3997.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #18	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3967.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #19	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4015.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3956.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #20	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3938.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #21	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3934.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #22	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3997.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #23	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3978.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #24	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3892.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #25	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3906.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #26	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3942.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #27	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3954.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #28	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3943.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #29	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3986.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4003.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #30	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3910.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #31	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3934.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #32	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3929.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #33	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3974.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #34	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3895.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #35	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3963.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3994.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO[Si](C)(C)C)(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3998.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4051.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4025.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3965.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),4TMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3965.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4483.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4496.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4501.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4526.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4462.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4520.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),1TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4519.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4600.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4618.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #11	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4619.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #12	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4617.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #13	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4563.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #14	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4618.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #15	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4621.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #16	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4592.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #17	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4637.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #18	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4663.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #19	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4578.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4602.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #20	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4589.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #21	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4635.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4608.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4566.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4612.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4611.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4596.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4620.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),2TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4566.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4704.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #10	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4689.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #11	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4719.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #12	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4691.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #13	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4665.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #14	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4643.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #15	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4672.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #16	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4702.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #17	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4632.3	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #18	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4685.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #19	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4651.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4722.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #20	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4677.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #21	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4722.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #22	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4701.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #23	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4654.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #24	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4638.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #25	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4669.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #26	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4681.1	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #27	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4721.5	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #28	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4702.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #29	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4656.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4673.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #30	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4645.4	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #31	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4671.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #32	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4694.2	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #33	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4654.0	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #34	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4686.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #35	COC1=CC(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4632.6	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4717.7	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4688.8	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(CO)(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4718.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #7	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4662.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #8	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4705.9	Semi standard non polar	33892256
Torachrysone 8-(2-apiosylglucoside),3TBDMS,isomer #9	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC2OCC(O)(CO)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4675.4	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 - Torachrysone 8-(2-apiosylglucoside) GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9220480000-35a1002145d8d03f364d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (2 TMS) - 70eV, Positive	splash10-0600-9110016000-6666dbb9d364e01ed054	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-(2-apiosylglucoside) GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-13	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 - Torachrysone 8-(2-apiosylglucoside) 10V, Positive-QTOF	splash10-0005-0294450000-63cf6723683c827bc76f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 20V, Positive-QTOF	splash10-0002-0192100000-af7d92922ac6fbb3c778	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 40V, Positive-QTOF	splash10-0002-1291000000-d3b003e99a813fa6bc10	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 10V, Negative-QTOF	splash10-052s-0463590000-fe7845c0092d98181f8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 20V, Negative-QTOF	splash10-0002-0693210000-87161a48da44eb123890	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 40V, Negative-QTOF	splash10-0002-2790000000-da6f76cd9846751d6be6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 10V, Positive-QTOF	splash10-0535-0091300000-007b7372b09e12d7a733	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 20V, Positive-QTOF	splash10-005d-0394310000-511c6bdc05875237180f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 40V, Positive-QTOF	splash10-052k-9853300000-c29e9196a69199f78dc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 10V, Negative-QTOF	splash10-000i-0200290000-5cbe84da66301e07330c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 20V, Negative-QTOF	splash10-0aw9-7915510000-f67a96415d73db77f8c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-(2-apiosylglucoside) 40V, Negative-QTOF	splash10-0pba-9532200000-efc49709a7ba059202cc	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013130

KNApSAcK ID

C00058047

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

85244993

PDB ID

Not Available

ChEBI ID

168084

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 Torachrysone 8-(2-apiosylglucoside) (HMDB0034612)

MOL for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

3D MOL for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

3D SDF for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

3D-SDF for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

PDB for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

3D PDB for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

SMILES for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

INCHI for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

Structure for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

3D Structure for HMDB0034612 (Torachrysone 8-(2-apiosylglucoside))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra