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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:27:44 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033706

Secondary Accession Numbers

HMDB33706

Metabolite Identification

Common Name

Salviaflaside methyl ester

Description

Salviaflaside methyl ester 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. Salviaflaside methyl ester has been detected, but not quantified in, herbs and spices. This could make salviaflaside methyl ester a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Salviaflaside methyl ester.

Structure

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

  Mrv0541 05061307182D          

 38 40  0  0  0  0            999 V2000
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  7  4  2  0  0  0  0
 12  2  1  0  0  0  0
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 36 20  1  0  0  0  0
 37 17  1  0  0  0  0
 37 25  1  0  0  0  0
 38 19  1  0  0  0  0
 38 25  1  0  0  0  0
M  END

HMDB0033706
     RDKit          3D
Salviaflaside methyl ester
 66 68  0  0  0  0  0  0  0  0999 V2000
    4.3669   -2.3030   -3.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 66  1  0
M  END

  Mrv0541 05061307182D          

 38 40  0  0  0  0            999 V2000
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 38 19  1  0  0  0  0
 38 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033706

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O13/c1-35-24(34)18(10-13-3-5-14(27)16(29)8-13)36-20(30)7-4-12-2-6-15(28)17(9-12)37-25-23(33)22(32)21(31)19(11-26)38-25/h2-9,18-19,21-23,25-29,31-33H,10-11H2,1H3/b7-4-

> <INCHI_KEY>
FTNAQWBISUHBPD-DAXSKMNVSA-N

> <FORMULA>
C25H28O13

> <MOLECULAR_WEIGHT>
536.482

> <EXACT_MASS>
536.152990982

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.21409266931642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.8819522436666676

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.848814613047047

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.145598588001265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354911903

> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

> <JCHEM_REFRACTIVITY>
127.86359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033706
     RDKit          3D
Salviaflaside methyl ester
 66 68  0  0  0  0  0  0  0  0999 V2000
    4.3669   -2.3030   -3.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -1.1602   -2.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.6789   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027   -1.3270   -1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    0.5226   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    1.6358   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    1.1789   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    0.6693   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923    0.2352   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    0.3042    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9485   -0.1403    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117    0.8131    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    0.8755    3.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    1.2413    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.9956   -1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670    0.9756   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.5119    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    1.4814   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    1.6016   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.2867    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    1.3715    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.8869    2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    0.3080    2.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.1579    4.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    0.2109    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.3609    1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -0.5874    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    0.1005    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417    0.1527   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9902    1.1324   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4734    2.3925    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3434   -1.2121   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3823   -1.6639    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615   -2.1700   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382   -3.4884   -0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426   -2.0438    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -2.8672    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.6820    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -1.9206   -4.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -2.8144   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -2.9874   -3.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.1793    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.9325   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466    2.4809   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    0.6235   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -0.1611   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995   -0.1251    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    1.2492    3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    1.6478    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.8074   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    2.0215   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    1.8994    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    0.9819    3.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.1166    4.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -0.2598   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499    0.4961   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034    0.8661    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5621    1.1833   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0560    2.7368   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6788   -1.1143   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2694   -1.3698   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -1.8958   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -4.0589   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -2.3563    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -2.9344   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    0.6034   -0.4264 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  2  0
 14  7  1  0
 38 20  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334  14.630   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   35                                                            
CONECT    2    6   12                                                       
CONECT    3    5   13                                                       
CONECT    4    7   12                                                       
CONECT    5    3   14                                                       
CONECT    6    2   15                                                       
CONECT    7    4   20                                                       
CONECT    8   13   16                                                       
CONECT    9   12   17                                                       
CONECT   10   13   18                                                       
CONECT   11   19   26                                                       
CONECT   12    2    4    9                                                  
CONECT   13    3    8   10                                                  
CONECT   14    5   16   27                                                  
CONECT   15    6   17   28                                                  
CONECT   16    8   14   29                                                  
CONECT   17    9   15   37                                                  
CONECT   18   10   24   36                                                  
CONECT   19   11   21   38                                                  
CONECT   20    7   30   36                                                  
CONECT   21   19   22   31                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   25   33                                                  
CONECT   24   18   34   35                                                  
CONECT   25   23   37   38                                                  
CONECT   26   11                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35    1   24                                                       
CONECT   36   18   20                                                       
CONECT   37   17   25                                                       
CONECT   38   19   25                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

COMPND    HMDB0033706
HETATM    1  C1  UNL     1       4.367  -2.303  -3.568  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.947  -1.160  -2.844  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.671  -0.679  -1.742  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.703  -1.327  -1.451  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.199   0.523  -1.006  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.227   1.636  -0.959  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.464   1.179  -0.295  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.541   0.669  -0.983  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.692   0.235  -0.315  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.783   0.304   1.047  1.00  0.00           C  
HETATM   11  O3  UNL     1       9.949  -0.140   1.658  1.00  0.00           O  
HETATM   12  C9  UNL     1       7.712   0.813   1.750  1.00  0.00           C  
HETATM   13  O4  UNL     1       7.823   0.875   3.131  1.00  0.00           O  
HETATM   14  C10 UNL     1       6.576   1.241   1.094  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.974   0.996  -1.542  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.767   0.976  -0.781  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.939   0.512   0.347  1.00  0.00           O  
HETATM   18  C12 UNL     1       0.598   1.481  -1.433  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.568   1.602  -0.907  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.967   1.287   0.431  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.282   1.372   1.590  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.815   0.887   2.784  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.055   0.308   2.843  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.544  -0.158   4.045  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.785   0.211   1.665  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.018  -0.361   1.715  1.00  0.00           O  
HETATM   27  C19 UNL     1      -4.947  -0.587   0.719  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.163   0.100   0.956  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.842   0.153  -0.238  1.00  0.00           C  
HETATM   30  C21 UNL     1      -7.990   1.132  -0.148  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.473   2.393   0.150  1.00  0.00           O  
HETATM   32  C22 UNL     1      -7.343  -1.212  -0.678  1.00  0.00           C  
HETATM   33  O11 UNL     1      -8.382  -1.664   0.116  1.00  0.00           O  
HETATM   34  C23 UNL     1      -6.162  -2.170  -0.689  1.00  0.00           C  
HETATM   35  O12 UNL     1      -6.638  -3.488  -0.785  1.00  0.00           O  
HETATM   36  C24 UNL     1      -5.343  -2.044   0.580  1.00  0.00           C  
HETATM   37  O13 UNL     1      -4.239  -2.867   0.459  1.00  0.00           O  
HETATM   38  C25 UNL     1      -2.265   0.682   0.496  1.00  0.00           C  
HETATM   39  H1  UNL     1       4.782  -1.921  -4.533  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.206  -2.814  -3.028  1.00  0.00           H  
HETATM   41  H3  UNL     1       3.500  -2.987  -3.727  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.993   0.179   0.025  1.00  0.00           H  
HETATM   43  H5  UNL     1       5.492   1.933  -2.007  1.00  0.00           H  
HETATM   44  H6  UNL     1       4.747   2.481  -0.428  1.00  0.00           H  
HETATM   45  H7  UNL     1       7.472   0.624  -2.060  1.00  0.00           H  
HETATM   46  H8  UNL     1       9.520  -0.161  -0.910  1.00  0.00           H  
HETATM   47  H9  UNL     1      10.100  -0.125   2.661  1.00  0.00           H  
HETATM   48  H10 UNL     1       7.034   1.249   3.642  1.00  0.00           H  
HETATM   49  H11 UNL     1       5.718   1.648   1.634  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.720   1.807  -2.529  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.385   2.022  -1.592  1.00  0.00           H  
HETATM   52  H14 UNL     1       0.668   1.899   1.618  1.00  0.00           H  
HETATM   53  H15 UNL     1      -0.211   0.982   3.685  1.00  0.00           H  
HETATM   54  H16 UNL     1      -2.071  -0.117   4.915  1.00  0.00           H  
HETATM   55  H17 UNL     1      -4.639  -0.260  -0.292  1.00  0.00           H  
HETATM   56  H18 UNL     1      -6.150   0.496  -1.031  1.00  0.00           H  
HETATM   57  H19 UNL     1      -8.703   0.866   0.656  1.00  0.00           H  
HETATM   58  H20 UNL     1      -8.562   1.183  -1.092  1.00  0.00           H  
HETATM   59  H21 UNL     1      -7.056   2.737  -0.699  1.00  0.00           H  
HETATM   60  H22 UNL     1      -7.679  -1.114  -1.731  1.00  0.00           H  
HETATM   61  H23 UNL     1      -9.269  -1.370  -0.192  1.00  0.00           H  
HETATM   62  H24 UNL     1      -5.537  -1.896  -1.569  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.960  -4.059  -0.344  1.00  0.00           H  
HETATM   64  H26 UNL     1      -6.026  -2.356   1.416  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.969  -2.934  -0.492  1.00  0.00           H  
HETATM   66  H28 UNL     1      -2.842   0.603  -0.426  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   15   42
CONECT    6    7   43   44
CONECT    7    8    8   14
CONECT    8    9   45
CONECT    9   10   10   46
CONECT   10   11   12
CONECT   11   47
CONECT   12   13   14   14
CONECT   13   48
CONECT   14   49
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   50
CONECT   19   20   51
CONECT   20   21   21   38
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   24   25
CONECT   24   54
CONECT   25   26   38   38
CONECT   26   27
CONECT   27   28   36   55
CONECT   28   29
CONECT   29   30   32   56
CONECT   30   31   57   58
CONECT   31   59
CONECT   32   33   34   60
CONECT   33   61
CONECT   34   35   36   62
CONECT   35   63
CONECT   36   37   64
CONECT   37   65
CONECT   38   66
END

HMDB0033706
     RDKit          3D
Salviaflaside methyl ester
 66 68  0  0  0  0  0  0  0  0999 V2000
    4.3669   -2.3030   -3.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -1.1602   -2.8439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708   -0.6789   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027   -1.3270   -1.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    0.5226   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    1.6358   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4637    1.1789   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    0.6693   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923    0.2352   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835    0.3042    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9485   -0.1403    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117    0.8131    1.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    0.8755    3.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    1.2413    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.9956   -1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670    0.9756   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.5119    0.3470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    1.4814   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    1.6016   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.2867    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    1.3715    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.8869    2.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    0.3080    2.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.1579    4.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    0.2109    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -0.3609    1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -0.5874    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1634    0.1005    0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417    0.1527   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9902    1.1324   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4734    2.3925    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3434   -1.2121   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3823   -1.6639    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1615   -2.1700   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382   -3.4884   -0.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3426   -2.0438    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -2.8672    0.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    0.6820    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -1.9206   -4.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -2.8144   -3.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -2.9874   -3.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.1793    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    1.9325   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7466    2.4809   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    0.6235   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   -0.1611   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0995   -0.1251    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    1.2492    3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    1.6478    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.8074   -2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    2.0215   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    1.8994    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    0.9819    3.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.1166    4.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6394   -0.2598   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1499    0.4961   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034    0.8661    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5621    1.1833   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0560    2.7368   -0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6788   -1.1143   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2694   -1.3698   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5369   -1.8958   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -4.0589   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -2.3563    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -2.9344   -0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    0.6034   -0.4264 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  2  0
 14  7  1  0
 38 20  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  9 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 24 54  1  0
 27 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₂₅H₂₈O₁₃

Average Molecular Weight

536.482

Monoisotopic Molecular Weight

536.152990982

IUPAC Name

3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

Traditional Name

3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoate

CAS Registry Number

178860-70-3

SMILES

COC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1

InChI Identifier

InChI=1S/C25H28O13/c1-35-24(34)18(10-13-3-5-14(27)16(29)8-13)36-20(30)7-4-12-2-6-15(28)17(9-12)37-25-23(33)22(32)21(31)19(11-26)38-25/h2-9,18-19,21-23,25-29,31-33H,10-11H2,1H3/b7-4-

InChI Key

FTNAQWBISUHBPD-DAXSKMNVSA-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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Phenoxy compound
Catechol
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Oxane
Fatty acyl
Monosaccharide
Benzenoid
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033706)
Cytoplasm (HMDB: HMDB0033706)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033706)

Source

Exogenous

Exogenous (HMDB: HMDB0033706)

Food

Food (HMDB: HMDB0033706)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033706)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033706)

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	2186 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	1.05	ALOGPS
logP	0.88	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	127.86 m³·mol⁻¹	ChemAxon
Polarizability	50.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.921	30932474
DeepCCS	[M-H]-	206.525	30932474
DeepCCS	[M-2H]-	239.408	30932474
DeepCCS	[M+Na]+	214.833	30932474
AllCCS	[M+H]+	221.0	32859911
AllCCS	[M+H-H2O]+	219.5	32859911
AllCCS	[M+NH4]+	222.4	32859911
AllCCS	[M+Na]+	222.8	32859911
AllCCS	[M-H]-	213.1	32859911
AllCCS	[M+Na-2H]-	214.6	32859911
AllCCS	[M+HCOO]-	216.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Salviaflaside methyl ester	COC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1	6383.1	Standard polar	33892256
Salviaflaside methyl ester	COC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1	4522.1	Standard non polar	33892256
Salviaflaside methyl ester	COC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1	4730.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Salviaflaside methyl ester,1TMS,isomer #1	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	4570.8	Semi standard non polar	33892256
Salviaflaside methyl ester,1TMS,isomer #2	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	4594.1	Semi standard non polar	33892256
Salviaflaside methyl ester,1TMS,isomer #3	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4638.1	Semi standard non polar	33892256
Salviaflaside methyl ester,1TMS,isomer #4	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4622.7	Semi standard non polar	33892256
Salviaflaside methyl ester,1TMS,isomer #5	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4601.8	Semi standard non polar	33892256
Salviaflaside methyl ester,1TMS,isomer #6	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4639.6	Semi standard non polar	33892256
Salviaflaside methyl ester,1TMS,isomer #7	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	4687.9	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	4471.8	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #10	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4403.6	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #11	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4425.1	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #12	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4524.4	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #13	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4521.4	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #14	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4490.4	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #15	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4531.3	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #16	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4526.9	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #17	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4490.9	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #18	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4505.1	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #19	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4495.9	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	4464.8	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #20	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4514.0	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #21	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4543.1	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #3	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4409.1	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #4	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4401.2	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #5	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4378.7	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #6	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4401.2	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #7	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	4495.8	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #8	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4443.1	Semi standard non polar	33892256
Salviaflaside methyl ester,2TMS,isomer #9	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4424.9	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	4414.5	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #10	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4323.5	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #11	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4296.8	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #12	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4319.0	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #13	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4292.9	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #14	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4306.7	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #15	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4303.8	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #16	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4353.6	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #17	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4363.3	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #18	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4336.9	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #19	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4357.2	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #2	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4353.1	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #20	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4344.1	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #21	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4321.1	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #22	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4342.9	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #23	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4322.1	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #24	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4330.8	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #25	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4333.0	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #26	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4434.6	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #27	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4385.7	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #28	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4451.2	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #29	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4417.4	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4356.1	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #30	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4469.5	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #31	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4432.3	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #32	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4406.8	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #33	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4433.0	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #34	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4418.1	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #35	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4426.3	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #4	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4338.8	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #5	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4350.2	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #6	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4327.2	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #7	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4338.9	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #8	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4308.0	Semi standard non polar	33892256
Salviaflaside methyl ester,3TMS,isomer #9	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4332.4	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C1	4322.8	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #10	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4294.5	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #11	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4287.7	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #12	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4256.1	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #13	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4296.1	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #14	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4246.0	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #15	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4269.0	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #16	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4250.8	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #17	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4267.8	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #18	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4294.3	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #19	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4271.6	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #2	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C1	4335.1	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #20	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4246.7	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #21	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4312.3	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #22	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4282.2	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #23	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4320.4	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #24	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4278.6	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #25	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4296.3	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #26	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4283.1	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #27	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4299.3	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #28	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4319.8	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #29	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4299.7	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C1	4305.0	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #30	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4273.9	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #31	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4380.5	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #32	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4418.8	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #33	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4390.3	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #34	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4408.8	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #35	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4382.2	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #4	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C1	4329.2	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #5	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4318.5	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #6	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4297.2	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #7	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4322.3	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #8	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4289.8	Semi standard non polar	33892256
Salviaflaside methyl ester,4TMS,isomer #9	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4307.2	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	4295.5	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #10	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4245.3	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #11	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4245.5	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #12	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4256.8	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #13	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4245.9	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #14	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4204.0	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #15	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4238.7	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #16	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4276.9	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #17	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4288.4	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #18	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4278.6	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #19	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4238.1	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #2	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	4274.8	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #20	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4268.7	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #21	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4380.7	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	4303.4	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #4	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4269.4	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #5	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4282.1	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #6	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4268.3	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #7	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	4284.3	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #8	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	4291.6	Semi standard non polar	33892256
Salviaflaside methyl ester,5TMS,isomer #9	COC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	4285.2	Semi standard non polar	33892256
Salviaflaside methyl ester,1TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	4801.2	Semi standard non polar	33892256
Salviaflaside methyl ester,1TBDMS,isomer #2	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	4826.2	Semi standard non polar	33892256
Salviaflaside methyl ester,1TBDMS,isomer #3	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4840.8	Semi standard non polar	33892256
Salviaflaside methyl ester,1TBDMS,isomer #4	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4861.7	Semi standard non polar	33892256
Salviaflaside methyl ester,1TBDMS,isomer #5	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4836.6	Semi standard non polar	33892256
Salviaflaside methyl ester,1TBDMS,isomer #6	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4870.5	Semi standard non polar	33892256
Salviaflaside methyl ester,1TBDMS,isomer #7	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	4908.5	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1	4918.4	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #10	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4897.3	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #11	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4895.6	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #12	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4955.5	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #13	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4910.1	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #14	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4893.0	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #15	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4932.3	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #16	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4967.4	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #17	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4895.6	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #18	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4915.7	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #19	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4937.9	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #2	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	4930.5	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #20	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4921.8	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #21	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4981.6	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #3	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4852.3	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #4	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4870.3	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #5	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4854.7	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #6	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4851.9	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #7	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	4971.5	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #8	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4892.2	Semi standard non polar	33892256
Salviaflaside methyl ester,2TBDMS,isomer #9	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4911.8	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #1	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=C1	5049.0	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #10	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4967.6	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #11	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4968.9	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #12	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4959.6	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #13	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4965.5	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #14	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4964.4	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #15	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	4981.5	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #16	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	5016.0	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #17	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	5048.8	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #18	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	5044.2	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #19	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	5039.0	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #2	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4977.0	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #20	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	5015.2	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #21	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	5016.2	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #22	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	5005.5	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #23	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	5020.2	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #24	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	5019.5	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #25	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	5031.3	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #26	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	5024.6	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #27	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4989.5	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #28	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	5054.3	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #29	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(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)C2O)=C1	4989.7	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #3	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	5004.9	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #30	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	5033.6	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #31	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	5011.6	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #32	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	5003.9	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #33	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	5034.3	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #34	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	5001.9	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #35	COC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	5043.3	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #4	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4990.3	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #5	COC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4987.8	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #6	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	4968.6	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #7	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	4999.1	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #8	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	4991.5	Semi standard non polar	33892256
Salviaflaside methyl ester,3TBDMS,isomer #9	COC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)OC(=O)/C=C\C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4987.0	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 - Salviaflaside methyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avi-8903660000-d36de0242589732a73d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (2 TMS) - 70eV, Positive	splash10-084i-7412019000-01b870f58d92a1f2f8b9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Salviaflaside methyl ester 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 - Salviaflaside methyl ester 10V, Positive-QTOF	splash10-00os-0839060000-3d03f217350249c3ae5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 20V, Positive-QTOF	splash10-03mj-0925000000-db48bce5f6b92292a3e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 40V, Positive-QTOF	splash10-024i-0911000000-f7032043cd35f4429769	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 10V, Negative-QTOF	splash10-01vx-1937070000-00d859d7a100faa9d312	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 20V, Negative-QTOF	splash10-03ml-1925010000-2a066200bdd33685f466	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 40V, Negative-QTOF	splash10-004i-2932000000-9d136758c1155fbc59b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 10V, Positive-QTOF	splash10-00or-0509240000-41fd695abf8ad10095a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 20V, Positive-QTOF	splash10-096s-0915010000-bea317a68500e0ac9ce4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 40V, Positive-QTOF	splash10-03xs-0902000000-39a037592bfd332c65f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 10V, Negative-QTOF	splash10-003i-0209670000-7c9384afc3283a38d31a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 20V, Negative-QTOF	splash10-000i-0923110000-4014a9498be81326606d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Salviaflaside methyl ester 40V, Negative-QTOF	splash10-03di-0914000000-5829e7a60ba82a43d051	2021-09-23	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

FDB011821

KNApSAcK ID

C00057157

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

131751482

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1837841

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 Salviaflaside methyl ester (HMDB0033706)

MOL for HMDB0033706 (Salviaflaside methyl ester)

3D MOL for HMDB0033706 (Salviaflaside methyl ester)

3D SDF for HMDB0033706 (Salviaflaside methyl ester)

3D-SDF for HMDB0033706 (Salviaflaside methyl ester)

PDB for HMDB0033706 (Salviaflaside methyl ester)

3D PDB for HMDB0033706 (Salviaflaside methyl ester)

SMILES for HMDB0033706 (Salviaflaside methyl ester)

INCHI for HMDB0033706 (Salviaflaside methyl ester)

Structure for HMDB0033706 (Salviaflaside methyl ester)

3D Structure for HMDB0033706 (Salviaflaside methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra