MiMeDB: Showing metabocard for Vitisin B (MMDBc0033729)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:00:44 UTC

Update Date

2022-08-31 22:38:06 UTC

Metabolite ID

MMDBc0033729

Metabolite Identification

Common Name

Vitisin B

Description

Vitisin B 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          

 37 41  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 13 26  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 27 37  1  0  0  0  0
M  CHG  1   1   1
M  END


  Mrv0541 02241223272D          

 37 41  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  6  0  0  0
 13 26  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 27 37  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
MMDBc0033729

> <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=CCOC3=C2C([OH+]1)=CC(O)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3,5-8,17,20-22,25-31H,4,9H2,1-2H3/p+1/t17-,20-,21+,22-,25+/m1/s1

> <INCHI_KEY>
ZCJLBVSPPADSKC-FHBCLOHASA-O

> <FORMULA>
C25H27O12

> <MOLECULAR_WEIGHT>
519.4747

> <EXACT_MASS>
519.150251328

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.053666128768306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-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>
1.63

> <JCHEM_LOGP>
-0.5975632679999991

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.431110458074302

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.755309535574353

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092357441951

> <JCHEM_POLAR_SURFACE_AREA>
181.11999999999998

> <JCHEM_REFRACTIVITY>
139.9427

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-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

> <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      -1.334  -0.770   0.000  0.00  0.00           O+1
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
CONECT    1    2   26                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    9   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   13    1   27                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   27                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₂₇O₁₂

Average Mass

519.4747

Monoisotopic Mass

519.150251328

IUPAC Name

11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-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

11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-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

CAS Registry Number

Not Available

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=CCOC3=C2C([OH+]1)=CC(O)=C3

InChI Identifier

InChI=1S/C25H26O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3,5-8,17,20-22,25-31H,4,9H2,1-2H3/p+1/t17-,20-,21+,22-,25+/m1/s1

InChI Key

ZCJLBVSPPADSKC-FHBCLOHASA-O

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	1.63	ALOGPS
logP	-0.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	181.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.94 m³·mol⁻¹	ChemAxon
Polarizability	51.05 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	splash10-00di-1300090000-b656a14b5fe680086607	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3601190000-1ccc9ad58710d4b7b69f	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9800010000-11d226be2e23265722f0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gb9-7900060000-f9a6e138de5e2480e370	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9500020000-9d6a8c963cdb6afc3bb2	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-9300000000-1b178651fac5f12fd96b	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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	234.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	117.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	371.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	395.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	361.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	198.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1911.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	350.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	367.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	204.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	332.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	167.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	115.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	270.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	377.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	73.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	275.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1323.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	717.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Vitisin B_TMS_1	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1658.82
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1708.7
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	3205.97
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1842.51
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	627.682
Gas Chromatography	Vitisin B_TMS_6	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2644.01
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1043.44
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1131.24
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1475.39
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2232.22
Gas Chromatography	Vitisin B_TMS_11	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2353.4
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1720.82
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2501.89
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2209.7
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1424.56
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2135.51
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1918.05
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2476.06
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2484.58
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	4418.47
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2869.68
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1779.89
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1931.59
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1462.26
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2527.06
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2086.79
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1962.25
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	893.133
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3566.63
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2036.97
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1360.2
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2335.28
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1209.9
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2774.48
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2170.79
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2003.04
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2513.42
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	3181.65
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1744.06
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2696.91
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	890.44
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2107.96
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	347.539
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1595.88
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2255.07
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1088.15
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	844.662
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1699.94
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2130.44
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1465.96
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2510.43
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2250.73
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1222.32
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	451.888
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2275.37
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	1952.69
Gas Chromatography	Vitisin B_TMS_57	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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3008.55
Gas Chromatography	Vitisin B_TMS_58	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1514.77
Gas Chromatography	Vitisin B_TMS_59	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2259.36
Gas Chromatography	Vitisin B_TMS_60	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1327.43
Gas Chromatography	Vitisin B_TMS_61	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	917.219
Gas Chromatography	Vitisin B_TMS_62	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard non polar	2025-10-24	2001.75
Gas Chromatography	Vitisin B_TMS_1	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1902.91
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1766.7
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2608.57
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	3333.59
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	3209.24
Gas Chromatography	Vitisin B_TMS_6	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2886.35
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2292.69
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1824.91
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2566.78
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1825.64
Gas Chromatography	Vitisin B_TMS_11	COC1=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C3=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3199.75
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1918.05
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2775.95
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1695.78
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2520.94
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1679.91
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2632.18
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2113.77
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1947.58
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2288.89
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2116.79
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3647.77
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2846.85
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1424.76
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	198.688
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2216.16
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1801.75
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2511.08
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	693.177
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2209.41
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1697.18
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	3084.33
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1935.63
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1725.91
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1393.16
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1316.05
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1920.92
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2884.6
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	823.718
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	3384.13
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2133.89
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3367.06
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1543.16
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2394.27
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3516.13
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2678.61
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	521.625
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1905.11
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1810.86
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1530.79
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3076.74
Gas Chromatography	Vitisin B_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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1323.13
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1689.67
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	2220.9
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1559.46
Gas Chromatography	Vitisin B_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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	1530.23
Gas Chromatography	Vitisin B_TMS_57	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=CCOC4=CC(O)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2799.56
Gas Chromatography	Vitisin B_TMS_58	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1001.91
Gas Chromatography	Vitisin B_TMS_59	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2517.5
Gas Chromatography	Vitisin B_TMS_60	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2592.54
Gas Chromatography	Vitisin B_TMS_61	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3572.25
Gas Chromatography	Vitisin B_TMS_62	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=CCOC4=CC(O[Si](C)(C)C)=CC(=C34)[OH+]2)=CC(OC)=C1O	standard polar	2025-10-24	3750.07

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 B

METLIN ID

Not Available

PubChem Compound

Not Available

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 B (MMDBc0033729)

MOL for #<Metabolite:0x0000564320032cf8>

3D MOL for #<Metabolite:0x0000564320032cf8>

3D SDF for #<Metabolite:0x0000564320032cf8>

3D-SDF for #<Metabolite:0x0000564320032cf8>

PDB for #<Metabolite:0x0000564320032cf8>

3D PDB for #<Metabolite:0x0000564320032cf8>

SMILES for #<Metabolite:0x0000564320032cf8>

INCHI for #<Metabolite:0x0000564320032cf8>

Structure for #<Metabolite:0x0000564320032cf8>

3D Structure for #<Metabolite:0x0000564320032cf8>