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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:18 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037470

Secondary Accession Numbers

HMDB37470

Metabolite Identification

Common Name

Spinacetin 3-rutinoside

Description

Spinacetin 3-rutinoside belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Spinacetin 3-rutinoside has been detected, but not quantified in, herbs and spices. This could make spinacetin 3-rutinoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Spinacetin 3-rutinoside.

Structure

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

  Mrv0541 02241210452D          

 46 50  0  0  0  0            999 V2000
    1.4287   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0037470
     RDKit          3D
Spinacetin 3-rutinoside
 80 84  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 02241210452D          

 46 50  0  0  0  0            999 V2000
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   -0.7140   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4272   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    4.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 41  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 43  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037470

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O17/c1-9-17(32)21(36)23(38)28(43-9)42-8-15-18(33)22(37)24(39)29(45-15)46-27-20(35)16-14(7-12(31)26(41-3)19(16)34)44-25(27)10-4-5-11(30)13(6-10)40-2/h4-7,9,15,17-18,21-24,28-34,36-39H,8H2,1-3H3

> <INCHI_KEY>
GYMVARJSAYZGSZ-UHFFFAOYSA-N

> <FORMULA>
C29H34O17

> <MOLECULAR_WEIGHT>
654.5701

> <EXACT_MASS>
654.179599662

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
63.09657983180534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.8805381846666659

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.928543508481424

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957618087337804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860437883797

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
151.09060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037470
     RDKit          3D
Spinacetin 3-rutinoside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -2.2270    5.0444   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    4.9872    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    3.8260    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    2.5754    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    1.4219    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.0896    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -0.8304    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -2.0785    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -2.9911    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -4.2893   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525   -5.1653    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1000    3.9355    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    5.1643    2.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2043   -6.4965   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7560   -0.3948    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8070   -0.4161   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3340    1.4180   -3.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3923   -2.1770   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9642    2.9112    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 80  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667  -0.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -1.544   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.311   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.332  -1.541   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.666  -2.311   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.001  -0.003   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.001  -1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.333  -2.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.333  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.623   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.332  -9.235   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.998  -8.466   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.998  -6.929   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.664  -6.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.623   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.998  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.332  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.332  -6.159   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.666  -6.929   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.001  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.333  -3.853   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.333  -2.311   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -1.541   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.664  -0.005   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.333   0.764   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.333   2.306   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.004   3.078   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.001   4.615   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.335   5.385   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.669   4.618   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001   5.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.615   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.329   0.000   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.998   0.767   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.995   2.306   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.664   3.076   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.664   4.618   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.001   7.696   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.335   6.926   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.669   7.696   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.998   6.921   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335   7.694   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.329   3.078   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   9.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    6    8   24                                                  
CONECT    8    2    7    9                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11    3   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24    7   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   26   35   37                                                  
CONECT   37   36   38   45                                                  
CONECT   38   28   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   31   40   42                                                  
CONECT   42   41   43   46                                                  
CONECT   43   33   42   44                                                  
CONECT   44   43                                                            
CONECT   45   37                                                            
CONECT   46   42                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0037470
HETATM    1  C1  UNL     1      -2.227   5.044  -0.168  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.350   4.987   0.681  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.020   3.826   0.985  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.671   2.575   0.486  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.348   1.422   0.796  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.047   0.090   0.346  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.001  -0.830   0.513  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.873  -2.078   0.143  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.910  -2.991   0.346  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.773  -4.289  -0.041  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.852  -5.165   0.189  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.629  -4.763  -0.641  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.585  -6.097  -0.998  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.012  -6.577  -2.252  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.600  -3.865  -0.844  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.431  -4.287  -1.441  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.716  -2.534  -0.457  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.729  -1.603  -0.631  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.660  -1.983  -1.176  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.867  -0.268  -0.232  1.00  0.00           C  
HETATM   21  O7  UNL     1      -1.785   0.570  -0.445  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.646   0.582   0.414  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.447   0.526  -0.366  1.00  0.00           O  
HETATM   24  C16 UNL     1       1.573   1.212  -0.170  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.828   0.440  -0.634  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.945   1.230  -0.367  1.00  0.00           O  
HETATM   27  C18 UNL     1       5.088   0.570  -0.764  1.00  0.00           C  
HETATM   28  O10 UNL     1       5.838   1.300  -1.653  1.00  0.00           O  
HETATM   29  C19 UNL     1       6.913   0.551  -2.119  1.00  0.00           C  
HETATM   30  C20 UNL     1       6.681   0.414  -3.627  1.00  0.00           C  
HETATM   31  C21 UNL     1       6.984  -0.835  -1.566  1.00  0.00           C  
HETATM   32  O11 UNL     1       8.260  -1.339  -1.906  1.00  0.00           O  
HETATM   33  C22 UNL     1       6.865  -0.937  -0.078  1.00  0.00           C  
HETATM   34  O12 UNL     1       6.124  -2.087   0.258  1.00  0.00           O  
HETATM   35  C23 UNL     1       6.010   0.235   0.402  1.00  0.00           C  
HETATM   36  O13 UNL     1       6.870   1.291   0.626  1.00  0.00           O  
HETATM   37  C24 UNL     1       1.828   1.805   1.183  1.00  0.00           C  
HETATM   38  O14 UNL     1       3.044   1.296   1.683  1.00  0.00           O  
HETATM   39  C25 UNL     1       0.761   1.490   2.171  1.00  0.00           C  
HETATM   40  O15 UNL     1       0.818   2.325   3.264  1.00  0.00           O  
HETATM   41  C26 UNL     1      -0.589   1.646   1.430  1.00  0.00           C  
HETATM   42  O16 UNL     1      -1.545   1.488   2.451  1.00  0.00           O  
HETATM   43  C27 UNL     1      -5.430   1.591   1.662  1.00  0.00           C  
HETATM   44  C28 UNL     1      -5.796   2.801   2.166  1.00  0.00           C  
HETATM   45  C29 UNL     1      -5.100   3.935   1.838  1.00  0.00           C  
HETATM   46  O17 UNL     1      -5.472   5.164   2.351  1.00  0.00           O  
HETATM   47  H1  UNL     1      -1.271   4.900   0.363  1.00  0.00           H  
HETATM   48  H2  UNL     1      -2.156   6.023  -0.697  1.00  0.00           H  
HETATM   49  H3  UNL     1      -2.369   4.299  -0.990  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.831   2.504  -0.186  1.00  0.00           H  
HETATM   51  H5  UNL     1      -6.811  -2.647   0.813  1.00  0.00           H  
HETATM   52  H6  UNL     1      -7.696  -4.852   0.623  1.00  0.00           H  
HETATM   53  H7  UNL     1      -5.891  -5.999  -2.569  1.00  0.00           H  
HETATM   54  H8  UNL     1      -4.204  -6.497  -3.012  1.00  0.00           H  
HETATM   55  H9  UNL     1      -5.303  -7.656  -2.093  1.00  0.00           H  
HETATM   56  H10 UNL     1      -2.321  -5.245  -1.722  1.00  0.00           H  
HETATM   57  H11 UNL     1      -0.756  -0.395   1.010  1.00  0.00           H  
HETATM   58  H12 UNL     1       1.562   2.092  -0.888  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.880  -0.476  -0.041  1.00  0.00           H  
HETATM   60  H14 UNL     1       2.754   0.201  -1.715  1.00  0.00           H  
HETATM   61  H15 UNL     1       4.807  -0.416  -1.202  1.00  0.00           H  
HETATM   62  H16 UNL     1       7.860   1.067  -1.952  1.00  0.00           H  
HETATM   63  H17 UNL     1       6.334   1.418  -3.959  1.00  0.00           H  
HETATM   64  H18 UNL     1       7.558   0.035  -4.152  1.00  0.00           H  
HETATM   65  H19 UNL     1       5.831  -0.324  -3.720  1.00  0.00           H  
HETATM   66  H20 UNL     1       6.269  -1.531  -2.082  1.00  0.00           H  
HETATM   67  H21 UNL     1       8.392  -2.177  -1.370  1.00  0.00           H  
HETATM   68  H22 UNL     1       7.846  -0.965   0.424  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.510  -2.560   1.039  1.00  0.00           H  
HETATM   70  H24 UNL     1       5.451  -0.010   1.306  1.00  0.00           H  
HETATM   71  H25 UNL     1       7.015   1.447   1.580  1.00  0.00           H  
HETATM   72  H26 UNL     1       1.964   2.911   1.161  1.00  0.00           H  
HETATM   73  H27 UNL     1       3.262   1.641   2.573  1.00  0.00           H  
HETATM   74  H28 UNL     1       0.761   0.437   2.522  1.00  0.00           H  
HETATM   75  H29 UNL     1       0.844   1.842   4.127  1.00  0.00           H  
HETATM   76  H30 UNL     1      -0.625   2.671   1.021  1.00  0.00           H  
HETATM   77  H31 UNL     1      -1.285   0.785   3.091  1.00  0.00           H  
HETATM   78  H32 UNL     1      -6.025   0.726   1.963  1.00  0.00           H  
HETATM   79  H33 UNL     1      -6.638   2.879   2.833  1.00  0.00           H  
HETATM   80  H34 UNL     1      -4.934   5.992   2.090  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3
CONECT    3    4    4   45
CONECT    4    5   50
CONECT    5    6   43   43
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   51
CONECT   10   11   12   12
CONECT   11   52
CONECT   12   13   15
CONECT   13   14
CONECT   14   53   54   55
CONECT   15   16   17   17
CONECT   16   56
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   41   57
CONECT   23   24
CONECT   24   25   37   58
CONECT   25   26   59   60
CONECT   26   27
CONECT   27   28   35   61
CONECT   28   29
CONECT   29   30   31   62
CONECT   30   63   64   65
CONECT   31   32   33   66
CONECT   32   67
CONECT   33   34   35   68
CONECT   34   69
CONECT   35   36   70
CONECT   36   71
CONECT   37   38   39   72
CONECT   38   73
CONECT   39   40   41   74
CONECT   40   75
CONECT   41   42   76
CONECT   42   77
CONECT   43   44   78
CONECT   44   45   45   79
CONECT   45   46
CONECT   46   80
END

HMDB0037470
     RDKit          3D
Spinacetin 3-rutinoside
 80 84  0  0  0  0  0  0  0  0999 V2000
   -2.2270    5.0444   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497    4.9872    0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    3.8260    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    2.5754    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    1.4219    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0472    0.0896    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -0.8304    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -2.0785    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -2.9911    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -4.2893   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525   -5.1653    0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6291   -4.7633   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5846   -6.0967   -0.9985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   -6.5767   -2.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002   -3.8647   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -4.2875   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -2.5339   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -1.6032   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -1.9834   -1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673   -0.2675   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.5701   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6455    0.5822    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    0.5255   -0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5726    1.2123   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.4402   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.2304   -0.3665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    0.5696   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    1.3002   -1.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9128    0.5512   -2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    0.4137   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -0.8350   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2601   -1.3388   -1.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655   -0.9371   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -2.0872    0.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0098    0.2346    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699    1.2911    0.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    1.8049    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.2957    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7607    1.4900    2.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    2.3249    3.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5885    1.6456    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448    1.4883    2.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.5915    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957    2.8010    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1000    3.9355    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719    5.1643    2.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    4.8999    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564    6.0232   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687    4.2991   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    2.5045   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112   -2.6470    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6956   -4.8525    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905   -5.9994   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043   -6.4965   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3027   -7.6557   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -5.2446   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.3948    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    2.0925   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.4763   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.2008   -1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -0.4161   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    1.0672   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    1.4180   -3.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    0.0355   -4.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -0.3244   -3.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692   -1.5306   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   -2.1770   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462   -0.9651    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104   -2.5595    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510   -0.0097    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153    1.4473    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642    2.9112    1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    1.6409    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.4366    2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    1.8423    4.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    2.6709    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    0.7848    3.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0246    0.7256    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6382    2.8794    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339    5.9918    2.0900 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  2  0
  9 10  1  0
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 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
  5 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45  3  1  0
 20  6  2  0
 41 22  1  0
 17  8  1  0
 35 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
  9 51  1  0
 11 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 22 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
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 30 63  1  0
 30 64  1  0
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 46 80  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₇

Average Molecular Weight

654.5701

Monoisotopic Molecular Weight

654.179599662

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

InChI Identifier

InChI=1S/C29H34O17/c1-9-17(32)21(36)23(38)28(43-9)42-8-15-18(33)22(37)24(39)29(45-15)46-27-20(35)16-14(7-12(31)26(41-3)19(16)34)44-25(27)10-4-5-11(30)13(6-10)40-2/h4-7,9,15,17-18,21-24,28-34,36-39H,8H2,1-3H3

InChI Key

GYMVARJSAYZGSZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
6-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Chromone
Disaccharide
O-glycosyl compound
Glycosyl compound
Benzopyran
1-benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037470)
Cytoplasm (HMDB: HMDB0037470)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037470)

Source

Exogenous

Exogenous (HMDB: HMDB0037470)

Food

Food (HMDB: HMDB0037470)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037470)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037470)

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	2.62 g/L	ALOGPS
logP	0.28	ALOGPS
logP	-0.88	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.09 m³·mol⁻¹	ChemAxon
Polarizability	63.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.516	30932474
DeepCCS	[M-H]-	231.386	30932474
DeepCCS	[M-2H]-	264.626	30932474
DeepCCS	[M+Na]+	239.325	30932474
AllCCS	[M+H]+	240.2	32859911
AllCCS	[M+H-H2O]+	239.3	32859911
AllCCS	[M+NH4]+	241.1	32859911
AllCCS	[M+Na]+	241.4	32859911
AllCCS	[M-H]-	238.4	32859911
AllCCS	[M+Na-2H]-	241.2	32859911
AllCCS	[M+HCOO]-	244.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spinacetin 3-rutinoside	COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	6309.7	Standard polar	33892256
Spinacetin 3-rutinoside	COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	5176.0	Standard non polar	33892256
Spinacetin 3-rutinoside	COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O	5726.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Spinacetin 3-rutinoside,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5541.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5552.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5483.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5505.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5554.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5543.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TMS,isomer #7	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5569.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TMS,isomer #8	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5552.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TMS,isomer #9	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5502.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5363.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5317.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5327.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5313.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5369.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5351.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5379.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #16	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5277.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #17	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5234.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #18	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5327.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #19	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5302.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5331.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5283.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #21	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5311.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #22	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5319.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #23	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5274.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #24	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5327.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5301.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #26	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5345.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #27	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5361.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5322.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #29	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5380.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5358.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #30	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5381.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #31	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5337.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #32	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5302.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #33	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5395.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #34	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5384.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #35	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5338.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #36	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5370.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5278.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5325.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5362.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5337.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5382.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5356.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5233.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5143.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5184.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5131.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5216.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5182.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5186.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5245.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5200.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5265.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5194.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5244.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5150.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #21	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5111.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5172.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #23	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5214.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #24	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5160.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #25	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5240.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #26	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5231.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #27	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5256.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5252.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5199.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5150.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5177.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #31	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5181.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #32	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5238.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #33	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5195.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #34	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5260.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #35	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5099.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #36	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5097.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #37	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5158.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #38	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5123.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #39	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5183.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5212.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #40	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5194.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #41	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5166.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #42	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5117.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #43	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5190.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #44	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5173.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #45	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5126.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #46	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5197.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #47	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5212.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #48	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5236.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #49	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5229.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5253.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5097.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #51	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5187.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #52	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5142.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #53	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5108.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #54	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5168.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #55	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5100.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5062.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #57	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5041.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #58	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5079.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #59	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5183.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5208.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #60	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5131.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #61	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5207.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #62	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5118.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #63	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5149.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #64	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5139.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #65	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5161.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #66	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5206.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #67	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5155.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #68	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5232.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #69	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5123.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C	5279.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #70	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5068.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #71	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5150.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #72	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5177.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #73	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5206.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #74	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5201.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #75	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5207.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #76	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5222.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #77	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5253.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #78	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5154.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #79	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5201.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5178.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #80	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5283.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #81	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5163.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #82	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5246.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #83	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5168.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #84	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5239.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5073.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5756.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5804.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5746.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5751.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5795.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5791.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5812.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5748.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,1TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5718.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5781.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5747.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5752.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5734.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5799.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5796.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5806.0	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5707.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5675.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5742.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5728.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5749.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5733.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5734.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #22	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5714.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #23	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5671.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #24	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5725.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5720.3	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5739.8	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #27	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5782.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5747.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5816.9	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5794.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5818.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #31	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5775.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #32	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5747.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #33	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O	5830.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #34	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5797.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #35	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O)C=C3O2)=CC=C1O	5754.2	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #36	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5788.7	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5720.5	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5726.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5793.6	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5785.1	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5806.4	Semi standard non polar	33892256
Spinacetin 3-rutinoside,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(COC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C(O)C(O)C3O)C(=O)C3=C(O)C(OC)=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5783.3	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 - Spinacetin 3-rutinoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-9541318000-a96a74a79cd8e5ded700	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinacetin 3-rutinoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	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 - Spinacetin 3-rutinoside 10V, Positive-QTOF	splash10-0002-0109107000-a9adbab1ec3c7eb5ddeb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 20V, Positive-QTOF	splash10-0002-0109000000-cd52c9b8c1e636717e03	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 40V, Positive-QTOF	splash10-000t-1409000000-f95b5730164beabd9009	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 10V, Negative-QTOF	splash10-0udj-3417039000-2be2db15b3b2182e088e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 20V, Negative-QTOF	splash10-0002-2409002000-fc58b3ebe27b0dedad50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 40V, Negative-QTOF	splash10-002b-2219000000-e5619ffafff3637031d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 10V, Negative-QTOF	splash10-0udi-0000009000-b40c559b7b4a290b4bb1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 20V, Negative-QTOF	splash10-0udi-0005009000-cd9f766cc220cfb1406c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 40V, Negative-QTOF	splash10-0006-0009000000-b8aec2f683bd73b8d71d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 10V, Positive-QTOF	splash10-0002-0009002000-1dd7a35319b980ff5bac	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 20V, Positive-QTOF	splash10-0a4j-0009009000-abde6613c279ba91769a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinacetin 3-rutinoside 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB016535

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752195

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Spinacetin 3-rutinoside (HMDB0037470)

MOL for HMDB0037470 (Spinacetin 3-rutinoside)

3D MOL for HMDB0037470 (Spinacetin 3-rutinoside)

3D SDF for HMDB0037470 (Spinacetin 3-rutinoside)

3D-SDF for HMDB0037470 (Spinacetin 3-rutinoside)

PDB for HMDB0037470 (Spinacetin 3-rutinoside)

3D PDB for HMDB0037470 (Spinacetin 3-rutinoside)

SMILES for HMDB0037470 (Spinacetin 3-rutinoside)

INCHI for HMDB0037470 (Spinacetin 3-rutinoside)

Structure for HMDB0037470 (Spinacetin 3-rutinoside)

3D Structure for HMDB0037470 (Spinacetin 3-rutinoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra