MiMeDB: Showing metabocard for Malvidin 3-O-(acetylglucoside) (MMDBc0033671)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:58:18 UTC

Update Date

2022-08-31 22:37:37 UTC

Metabolite ID

MMDBc0033671

Metabolite Identification

Common Name

Malvidin 3-O-(acetylglucoside)

Description

Malvidin 3-O-(acetylglucoside) is an anthocyanin, which is a class of polyphenol. Anthocyanins are plant pigments found in many red berries including grape and grape skin. The cell wall of S. cerevisiae is permeable to anthocyanins and as a consequence the anthocyanins can be retained by yeast during wine-making; this adsorption can have an influence on wine color. Anthocyanins can react with yeast metabolites to form pyranoanthocyanins, which are more stable pigments formed during wine ageing and are of great importance for the color of aged wines. [PMID: 12822951 ] [PMID: 17303275 ]

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223242D          

 38 41  0  0  1  0            999 V2000
   -2.8579   -1.6500    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
   -1.4289   -1.6500    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   -1.6500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  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
    0.0000    2.4750    0.0000 C   0  0  1  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
    0.7145    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
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 12 38  1  0  0  0  0
M  CHG  1  38   1
M  END


  Mrv0541 02241223242D          

 38 41  0  0  1  0            999 V2000
   -2.8579   -1.6500    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
   -1.4289   -1.6500    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   -1.6500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  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
    0.0000    2.4750    0.0000 C   0  0  1  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
    0.7145    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
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  1  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 12 38  1  0  0  0  0
M  CHG  1  38   1
M  END
> <DATABASE_ID>
MMDBc0033671

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25-/m1/s1

> <INCHI_KEY>
WGYWEDJQQFKGID-FGBFUVBKSA-O

> <FORMULA>
C25H27O13

> <MOLECULAR_WEIGHT>
535.4741

> <EXACT_MASS>
535.14516595

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.00060224564178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.5950999999999991

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.421262434170628

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928000074674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

> <JCHEM_POLAR_SURFACE_AREA>
197.74

> <JCHEM_REFRACTIVITY>
136.3545

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

> <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  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   38                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   15   28                                                  
CONECT   28   27                                                            
CONECT   29   13   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   12                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Synonyms

Value	Source
Malvidin 3-(6''-acetylglucoside)	ChEBI

Molecular Formula

C₂₅H₂₇O₁₃

Average Mass

535.4741

Monoisotopic Mass

535.14516595

IUPAC Name

3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

Traditional Name

3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21-,22+,23-,25-/m1/s1

InChI Key

WGYWEDJQQFKGID-FGBFUVBKSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

cresol (CHEBI:17231 )
a methylphenol (CPD-112 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.25 g/L	ALOGPS
logP	1.18	ALOGPS
logP	0.6	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.35 m³·mol⁻¹	ChemAxon
Polarizability	52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1000090000-e857ea85883f56032fb3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2000090000-4d09d4f291a00897ddcb	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06tp-9402000000-c3927eefc5edeb0dab37	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a59-9110070000-73b868f29b034349ac19	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000010000-47d6e068a08c0d3f577c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-bb500531150240ef3866	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	223.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	70.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	452.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	410.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	461.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	192.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1939.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	313.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	344.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	232.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	300.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	164.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	128.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	178.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	343.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	78.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	341.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1480.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	784.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1007.26
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	368.896
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	1369.29
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	879.607
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	3100.33
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	1345.38
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3413.35
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2067.71
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2553.49
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2790.76
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1506.82
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	2580.36
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	2442.83
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	877.761
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	1637.16
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	2953.45
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	346.32
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	2827.92
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	2862.11
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	1018.28
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	1602.82
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2040.94
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1287.9
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1994.68
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2192.01
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3318.54
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2288.85
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2269.62
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2126.31
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1281.22
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2492.65
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_32	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	1821.35
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_33	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	3309.51
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	1925.87
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	2366.79
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	1671.4
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_37	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	1174.18
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	2301.54
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	2488.04
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_40	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	1834.24
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	2800.49
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	845.928
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3749.47
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_44	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1936.13
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2309.47
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3016.99
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_47	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2360.24
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_48	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2292.55
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_49	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3107.91
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_50	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1948.25
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_51	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	985.226
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard non polar	2025-10-24	2963.6
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	3796.43
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	1888.79
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	2739.22
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_56	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	2123.68
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_57	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2493.59
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_58	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1090.19
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_59	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2779.77
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_60	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1610.69
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_61	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard non polar	2025-10-24	857.135
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_62	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard non polar	2025-10-24	-489.205
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_1	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	413.02
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_2	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	1849.24
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_3	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	1942.35
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_4	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	1711.99
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_5	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	484.418
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_6	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	1188.62
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_7	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1076.81
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_8	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3243.1
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_9	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	503.149
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_10	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1161.38
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_11	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1774.61
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_12	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	2696.27
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_13	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	2930.92
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_14	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	309.01
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_15	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	1416.13
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_16	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	1314.42
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_17	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	851.013
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_18	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	1267.13
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_19	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	1874.87
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_20	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	3040.18
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_21	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	2712.39
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_22	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3393.34
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_23	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2243.17
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_24	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3005.31
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_25	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	4151.79
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_26	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2407.22
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_27	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2574.88
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_28	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2342.29
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_29	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3036.77
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_30	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	4153.38
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_31	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2510.97
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_32	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	2209.18
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_33	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	2809.33
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_34	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	2428.99
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_35	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	683.047
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_36	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	2009.46
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_37	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	2139.18
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_38	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	1372.03
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_39	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	1497.91
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_40	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	295.293
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_41	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	740.068
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_42	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3179.99
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_43	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1475.49
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_44	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2683.46
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_45	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3130.98
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_46	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2280.19
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_47	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2782.37
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_48	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2300.97
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_49	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1551.06
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_50	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	1677.2
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_51	COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2182.55
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_52	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O	standard polar	2025-10-24	2139.03
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_53	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	1662.6
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_54	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	2814.13
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_55	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	1653.49
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_56	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	1982.14
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_57	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	3470.0
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_58	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2008.96
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_59	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2059.96
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_60	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2286.23
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_61	COC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	standard polar	2025-10-24	2093.36
Gas Chromatography	Malvidin 3-O-(acetylglucoside)_TMS_62	COC1=CC(C2=[O+]C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C=C2O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=CC(OC)=C1O	standard polar	2025-10-24	2851.13

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

Not Available

METLIN ID

Not Available

PubChem Compound

72193646

PDB ID

Not Available

ChEBI ID

75689

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 Malvidin 3-O-(acetylglucoside) (MMDBc0033671)

MOL for #<Metabolite:0x00007f9ad8101100>

3D MOL for #<Metabolite:0x00007f9ad8101100>

3D SDF for #<Metabolite:0x00007f9ad8101100>

3D-SDF for #<Metabolite:0x00007f9ad8101100>

PDB for #<Metabolite:0x00007f9ad8101100>

3D PDB for #<Metabolite:0x00007f9ad8101100>

SMILES for #<Metabolite:0x00007f9ad8101100>

INCHI for #<Metabolite:0x00007f9ad8101100>

Structure for #<Metabolite:0x00007f9ad8101100>

3D Structure for #<Metabolite:0x00007f9ad8101100>