MiMeDB: Showing metabocard for Vitisin A (MMDBc0033728)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:00:42 UTC

Update Date

2022-08-31 22:38:05 UTC

Metabolite ID

MMDBc0033728

Metabolite Identification

Common Name

Vitisin A

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223272D          

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


  Mrv0541 02241223272D          

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

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
DYYPRYJWENTOEN-DMRYIZGCSA-O

> <FORMULA>
C26H25O14

> <MOLECULAR_WEIGHT>
561.4683

> <EXACT_MASS>
561.124430508

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13411454632336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
-1.5622943416666668

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.523169616471884

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0276790175445525

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109235745458

> <JCHEM_POLAR_SURFACE_AREA>
215.26

> <JCHEM_REFRACTIVITY>
145.24580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitisin A (pyranoanthocyanin)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.020  -5.278   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.606  -3.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.606  -2.331   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.940  -1.561   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.940  -0.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.606   0.749   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.727  -0.021   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.727  -1.561   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.061  -2.331   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.606   2.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.940   3.059   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.940   4.599   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.274   2.289   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.274   0.749   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.607  -0.021   0.000  0.00  0.00           O+1
HETATM   16  C   UNK     0       4.607  -1.561   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.941  -2.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.275  -1.561   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.609  -2.331   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.942  -1.561   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.942  -0.021   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.609  -3.871   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.942  -4.641   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.275  -4.641   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.275  -6.181   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.609  -6.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.941  -3.871   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.274  -2.331   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.750  -3.796   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.719  -4.940   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.213  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.182  -5.764   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.324  -5.444   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.354  -6.589   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.658  -7.229   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.372  -8.373   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.165  -7.549   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.641  -9.014   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.195  -6.405   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.701  -6.725   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   17                                                       
CONECT   28   16    4   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₆H₂₅O₁₄

Average Mass

561.4683

Monoisotopic Mass

561.124430508

IUPAC Name

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

Traditional Name

vitisin A (pyranoanthocyanin)

CAS Registry Number

184362-09-2

SMILES

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

InChI Identifier

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

InChI Key

DYYPRYJWENTOEN-DMRYIZGCSA-O

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	1.66	ALOGPS
logP	-1.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	215.26 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.25 m³·mol⁻¹	ChemAxon
Polarizability	53.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

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

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

Metabolic Reactions

Not Available

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

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vitisin A

METLIN ID

Not Available

PubChem Compound

10325504

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

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

Showing metabocard for Vitisin A (MMDBc0033728)

MOL for #<Metabolite:0x00007fed14acc408>

3D MOL for #<Metabolite:0x00007fed14acc408>

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3D PDB for #<Metabolite:0x00007fed14acc408>

SMILES for #<Metabolite:0x00007fed14acc408>

INCHI for #<Metabolite:0x00007fed14acc408>

Structure for #<Metabolite:0x00007fed14acc408>

3D Structure for #<Metabolite:0x00007fed14acc408>