MiMeDB: Showing metabocard for Vitisin A (MMDBc0033728)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:00:42 UTC

Update Date

2022-08-31 22:38:05 UTC

Metabolite ID

MMDBc0033728

Metabolite Identification

Common Name

Vitisin A

Description

Vitisin A is a vitisin, a type of pyranoanthocyanin. Vitisins are the product of the chemical condensation between grape anthocyanins (mainly malvidin-3-O-glucoside), and the glycolytic metabolites acetaldehyde and pyruvic acid that are released by yeasts during fermentation. Pyranoanthocyanins are important pigments for the color of ageing wine. [PMID: 17303275 ]

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223272D          

 40 44  0  0  1  0            999 V2000
   -0.0107   -2.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    2.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.0113    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -2.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -3.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -2.6465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6498   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -3.0881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7093   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -3.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -3.8727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1994   -4.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -4.0442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4146   -4.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -3.4311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5186   -3.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 17 27  1  0  0  0  0
 16 28  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  CHG  1  15   1
M  END


  Mrv0541 02241223272D          

 40 44  0  0  1  0            999 V2000
   -0.0107   -2.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -1.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    2.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.0113    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4683   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262   -2.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -2.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -3.3113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117   -3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4567   -2.6465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6498   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977   -3.0881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7093   -2.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2613   -3.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -3.8727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1994   -4.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596   -4.0442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4146   -4.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -3.4311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5186   -3.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 17 27  1  0  0  0  0
 16 28  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  CHG  1  15   1
M  END
> <DATABASE_ID>
MMDBc0033728

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(C=O)C(=O)OC3=C2C([OH+]1)=CC(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28-33H,8H2,1-2H3/p+1/t16-,20-,21+,22-,26+/m1/s1

> <INCHI_KEY>
DYYPRYJWENTOEN-DMRYIZGCSA-O

> <FORMULA>
C26H25O14

> <MOLECULAR_WEIGHT>
561.4683

> <EXACT_MASS>
561.124430508

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13411454632336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-formyl-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-2-ium

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
-1.5622943416666668

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.523169616471884

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0276790175445525

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109235745458

> <JCHEM_POLAR_SURFACE_AREA>
215.26

> <JCHEM_REFRACTIVITY>
145.24580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitisin A (pyranoanthocyanin)

> <JCHEM_VEBER_RULE>
0

$$$$

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      -0.020  -5.278   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.606  -3.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.606  -2.331   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.940  -1.561   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.940  -0.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.606   0.749   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.727  -0.021   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.727  -1.561   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.061  -2.331   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.606   2.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.940   3.059   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.940   4.599   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.274   2.289   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.274   0.749   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.607  -0.021   0.000  0.00  0.00           O+1
HETATM   16  C   UNK     0       4.607  -1.561   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.941  -2.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.275  -1.561   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.609  -2.331   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.942  -1.561   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.942  -0.021   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.609  -3.871   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.942  -4.641   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.275  -4.641   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.275  -6.181   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.609  -6.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.941  -3.871   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.274  -2.331   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.750  -3.796   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.719  -4.940   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.213  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.182  -5.764   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.324  -5.444   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.354  -6.589   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.658  -7.229   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.372  -8.373   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.165  -7.549   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.641  -9.014   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.195  -6.405   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.701  -6.725   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   17                                                       
CONECT   28   16    4   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₂₅O₁₄

Average Mass

561.4683

Monoisotopic Mass

561.124430508

IUPAC Name

6-formyl-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,9(13),10-pentaen-2-ium

Traditional Name

vitisin A (pyranoanthocyanin)

CAS Registry Number

184362-09-2

SMILES

COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C(C=O)C(=O)OC3=C2C([OH+]1)=CC(O)=C3

InChI Identifier

InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28-33H,8H2,1-2H3/p+1/t16-,20-,21+,22-,26+/m1/s1

InChI Key

DYYPRYJWENTOEN-DMRYIZGCSA-O

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
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Hexose monosaccharide
Coumarin
Glycosyl compound
O-glycosyl compound
Benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Heteroaromatic compound
Lactone
Secondary alcohol
Oxacycle
Ether
Acetal
Polyol
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Alcohol
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	1.66	ALOGPS
logP	-1.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.25 m³·mol⁻¹	ChemAxon
Polarizability	53.13 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0100090000-da932d915ef34fe11e6c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1300090000-8d9b414708f8b12d7d9c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ow-7900010000-fbf34997ed7525f6e35c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1300090000-d4fb99a16ca30db7731a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4600090000-5792278c1652761820c9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9400000000-6f677fab19df4c214df5	2016-09-12	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-24	260.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	94.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	363.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	446.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	367.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	203.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1970.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	365.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	455.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	210.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	271.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	161.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	103.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	315.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	404.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	75.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	317.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1513.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	741.8

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Vitisin A_TMS_1	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2672.95
Gas Chromatography	Vitisin A_TMS_2	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2560.57
Gas Chromatography	Vitisin A_TMS_3	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2417.91
Gas Chromatography	Vitisin A_TMS_4	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1005.03
Gas Chromatography	Vitisin A_TMS_5	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1400.04
Gas Chromatography	Vitisin A_TMS_6	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1494.26
Gas Chromatography	Vitisin A_TMS_7	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2048.74
Gas Chromatography	Vitisin A_TMS_8	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3613.1
Gas Chromatography	Vitisin A_TMS_9	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1700.79
Gas Chromatography	Vitisin A_TMS_10	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2978.63
Gas Chromatography	Vitisin A_TMS_11	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1939.95
Gas Chromatography	Vitisin A_TMS_12	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2214.97
Gas Chromatography	Vitisin A_TMS_13	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1729.49
Gas Chromatography	Vitisin A_TMS_14	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1550.12
Gas Chromatography	Vitisin A_TMS_15	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2835.87
Gas Chromatography	Vitisin A_TMS_16	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	406.536
Gas Chromatography	Vitisin A_TMS_17	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	971.478
Gas Chromatography	Vitisin A_TMS_18	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1049.2
Gas Chromatography	Vitisin A_TMS_19	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	3625.19
Gas Chromatography	Vitisin A_TMS_20	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2443.25
Gas Chromatography	Vitisin A_TMS_21	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2023.81
Gas Chromatography	Vitisin A_TMS_22	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1900.18
Gas Chromatography	Vitisin A_TMS_23	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1468.69
Gas Chromatography	Vitisin A_TMS_24	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1873.93
Gas Chromatography	Vitisin A_TMS_25	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3013.93
Gas Chromatography	Vitisin A_TMS_26	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1428.64
Gas Chromatography	Vitisin A_TMS_27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2064.43
Gas Chromatography	Vitisin A_TMS_28	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2311.62
Gas Chromatography	Vitisin A_TMS_29	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1064.23
Gas Chromatography	Vitisin A_TMS_30	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3243.83
Gas Chromatography	Vitisin A_TMS_31	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1539.02
Gas Chromatography	Vitisin A_TMS_32	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	507.046
Gas Chromatography	Vitisin A_TMS_33	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1815.48
Gas Chromatography	Vitisin A_TMS_34	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2820.28
Gas Chromatography	Vitisin A_TMS_35	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2914.09
Gas Chromatography	Vitisin A_TMS_36	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1840.86
Gas Chromatography	Vitisin A_TMS_37	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	3119.5
Gas Chromatography	Vitisin A_TMS_38	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2314.32
Gas Chromatography	Vitisin A_TMS_39	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	3189.5
Gas Chromatography	Vitisin A_TMS_40	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1695.63
Gas Chromatography	Vitisin A_TMS_41	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2125.26
Gas Chromatography	Vitisin A_TMS_42	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2549.63
Gas Chromatography	Vitisin A_TMS_43	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1720.17
Gas Chromatography	Vitisin A_TMS_44	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1609.47
Gas Chromatography	Vitisin A_TMS_45	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1732.71
Gas Chromatography	Vitisin A_TMS_46	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2681.88
Gas Chromatography	Vitisin A_TMS_47	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1202.74
Gas Chromatography	Vitisin A_TMS_48	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1661.78
Gas Chromatography	Vitisin A_TMS_49	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1980.07
Gas Chromatography	Vitisin A_TMS_50	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1291.22
Gas Chromatography	Vitisin A_TMS_51	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2416.38
Gas Chromatography	Vitisin A_TMS_52	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	3278.79
Gas Chromatography	Vitisin A_TMS_53	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1190.93
Gas Chromatography	Vitisin A_TMS_54	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2355.38
Gas Chromatography	Vitisin A_TMS_55	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	982.628
Gas Chromatography	Vitisin A_TMS_56	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2036.39
Gas Chromatography	Vitisin A_TMS_1	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2120.67
Gas Chromatography	Vitisin A_TMS_2	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1569.45
Gas Chromatography	Vitisin A_TMS_3	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1491.87
Gas Chromatography	Vitisin A_TMS_4	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2116.07
Gas Chromatography	Vitisin A_TMS_5	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2011.92
Gas Chromatography	Vitisin A_TMS_6	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1250.58
Gas Chromatography	Vitisin A_TMS_7	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	237.492
Gas Chromatography	Vitisin A_TMS_8	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1597.68
Gas Chromatography	Vitisin A_TMS_9	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1974.91
Gas Chromatography	Vitisin A_TMS_10	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2201.87
Gas Chromatography	Vitisin A_TMS_11	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2085.58
Gas Chromatography	Vitisin A_TMS_12	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1742.81
Gas Chromatography	Vitisin A_TMS_13	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	3296.24
Gas Chromatography	Vitisin A_TMS_14	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1303.01
Gas Chromatography	Vitisin A_TMS_15	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1877.18
Gas Chromatography	Vitisin A_TMS_16	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2519.98
Gas Chromatography	Vitisin A_TMS_17	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1264.39
Gas Chromatography	Vitisin A_TMS_18	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1378.0
Gas Chromatography	Vitisin A_TMS_19	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	3565.22
Gas Chromatography	Vitisin A_TMS_20	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1445.7
Gas Chromatography	Vitisin A_TMS_21	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2477.4
Gas Chromatography	Vitisin A_TMS_22	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1959.3
Gas Chromatography	Vitisin A_TMS_23	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3451.61
Gas Chromatography	Vitisin A_TMS_24	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2525.69
Gas Chromatography	Vitisin A_TMS_25	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1837.68
Gas Chromatography	Vitisin A_TMS_26	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	972.339
Gas Chromatography	Vitisin A_TMS_27	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	761.46
Gas Chromatography	Vitisin A_TMS_28	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	969.63
Gas Chromatography	Vitisin A_TMS_29	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1217.99
Gas Chromatography	Vitisin A_TMS_30	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3158.08
Gas Chromatography	Vitisin A_TMS_31	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2739.44
Gas Chromatography	Vitisin A_TMS_32	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	3195.49
Gas Chromatography	Vitisin A_TMS_33	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1640.74
Gas Chromatography	Vitisin A_TMS_34	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2418.64
Gas Chromatography	Vitisin A_TMS_35	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	4068.7
Gas Chromatography	Vitisin A_TMS_36	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2622.48
Gas Chromatography	Vitisin A_TMS_37	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1880.82
Gas Chromatography	Vitisin A_TMS_38	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	314.303
Gas Chromatography	Vitisin A_TMS_39	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	109.964
Gas Chromatography	Vitisin A_TMS_40	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1173.84
Gas Chromatography	Vitisin A_TMS_41	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2463.16
Gas Chromatography	Vitisin A_TMS_42	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1681.52
Gas Chromatography	Vitisin A_TMS_43	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3537.26
Gas Chromatography	Vitisin A_TMS_44	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2733.86
Gas Chromatography	Vitisin A_TMS_45	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	990.121
Gas Chromatography	Vitisin A_TMS_46	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2591.97
Gas Chromatography	Vitisin A_TMS_47	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2064.64
Gas Chromatography	Vitisin A_TMS_48	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1471.29
Gas Chromatography	Vitisin A_TMS_49	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1385.92
Gas Chromatography	Vitisin A_TMS_50	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	163.958
Gas Chromatography	Vitisin A_TMS_51	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1584.56
Gas Chromatography	Vitisin A_TMS_52	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2153.58
Gas Chromatography	Vitisin A_TMS_53	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	913.02
Gas Chromatography	Vitisin A_TMS_54	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1718.85
Gas Chromatography	Vitisin A_TMS_55	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2235.07
Gas Chromatography	Vitisin A_TMS_56	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C3=C(C=O)C(=O)OC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	-484.043

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vitisin A

METLIN ID

Not Available

PubChem Compound

10325504

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Vitisin A (MMDBc0033728)

MOL for #<Metabolite:0x00007f9aac016be0>

3D MOL for #<Metabolite:0x00007f9aac016be0>

3D SDF for #<Metabolite:0x00007f9aac016be0>

3D-SDF for #<Metabolite:0x00007f9aac016be0>

PDB for #<Metabolite:0x00007f9aac016be0>

3D PDB for #<Metabolite:0x00007f9aac016be0>

SMILES for #<Metabolite:0x00007f9aac016be0>

INCHI for #<Metabolite:0x00007f9aac016be0>

Structure for #<Metabolite:0x00007f9aac016be0>

3D Structure for #<Metabolite:0x00007f9aac016be0>