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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:05 UTC

Update Date

2022-03-07 02:49:16 UTC

HMDB ID

HMDB0002708

Secondary Accession Numbers

HMDB0125127
HMDB02708

Metabolite Identification

Common Name

Cyanidin

Description

Cyanidin, also known as cyanidin chloride (CAS: 528-58-5), belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Thus, cyanidin is considered to be a flavonoid lipid molecule. Cyanidin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Cyanidin (and its glycosides) is the most commonly occurring of the anthocyanins, a widespread group of pigments responsible for the red-blue colour of many fruits and vegetables (PMID: 14711454 ). BioTransformer predicts that cyanidin is a product of cyanidin 3-glucoside metabolism via a glycoside-hydrolysis reaction occurring in human gut microbiota and catalyzed by the EC.3.2.1.X enzyme (PMID: 30612223 ).

Structure

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

HMDB0002708
     RDKit          3D
Cyanidin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.2955    3.1062   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    1.9102   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    0.7757   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -0.4786   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   -1.5956    0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -0.5716    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.7695    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -1.7516    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -2.9377    0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -0.6017    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.4882    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.4911    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -1.2506    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    0.0163    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    0.2563    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    1.0486    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    2.3182    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    0.7870    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    0.4909    0.0615 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6833    0.5714   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.8254   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    3.9923   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    0.7872   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -2.5313    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -2.6812    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -3.7848    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -2.4921    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -2.0831    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.1923    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    3.0903   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.6329    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    2.7078   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20  6  1  0
 18 11  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
M  CHG  1  19   1
M  END


  Mrv1652304222019062D          

 21 23  0  0  0  0            999 V2000
    1.0988   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    0.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132    2.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -2.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    0.2205    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0532   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 13  1  0  0  0  0
  1 21  1  0  0  0  0
 18  5  2  0  0  0  0
  8 19  2  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
HMDB0002708

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1

> <INCHI_KEY>
VEVZSMAEJFVWIL-UHFFFAOYSA-O

> <FORMULA>
C15H11O6

> <MOLECULAR_WEIGHT>
287.2442

> <EXACT_MASS>
287.055563084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.088202763192164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2H-chromen-2-ylium

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
-0.7986674006666667

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.051890603823598

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.469078880289808

> <JCHEM_PKA_STRONGEST_BASIC>
-2.910543538519334

> <JCHEM_POLAR_SURFACE_AREA>
114.29

> <JCHEM_REFRACTIVITY>
74.1603

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2H-chromen-2-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002708
     RDKit          3D
Cyanidin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.2955    3.1062   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    1.9102   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    0.7757   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -0.4786   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   -1.5956    0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -0.5716    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.7695    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -1.7516    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -2.9377    0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -0.6017    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.4882    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.4911    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -1.2506    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    0.0163    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    0.2563    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    1.0486    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    2.3182    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    0.7870    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    0.4909    0.0615 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6833    0.5714   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.8254   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    3.9923   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    0.7872   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -2.5313    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -2.6812    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -3.7848    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -2.4921    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -2.0831    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.1923    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    3.0903   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.6329    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    2.7078   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20  6  1  0
 18 11  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
M  CHG  1  19   1
M  END

HEADER    PROTEIN                                 22-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-20         0                                  
HETATM    1  O   UNK     0       2.051  -2.668   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -6.052   0.449   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.385   4.261   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.052   2.722   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.332   0.412   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.666  -0.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.666  -1.898   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.332  -2.668   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.332  -4.208   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.718   1.952   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.385   2.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.051   1.951   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.051   0.412   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.385  -0.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.718   0.412   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.701  -0.358   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.632   0.412   0.000  0.00  0.00           O+1
HETATM   18  C   UNK     0      -1.966  -0.358   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.966  -1.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.632  -2.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.701  -1.898   0.000  0.00  0.00           C+0
CONECT    1   21                                                            
CONECT    2    6                                                            
CONECT    3   11                                                            
CONECT    4   10                                                            
CONECT    5    6   18                                                       
CONECT    6    5    7    2                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8                                                            
CONECT   10   11   15    4                                                  
CONECT   11   10   12    3                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   21   17   13                                                  
CONECT   17   16   18                                                       
CONECT   18   19   17    5                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16    1                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0002708
HETATM    1  O1  UNL     1      -4.295   3.106  -0.590  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.630   1.910  -0.367  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.393   0.776  -0.248  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.821  -0.479  -0.022  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.623  -1.596   0.091  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.459  -0.572   0.083  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.820  -1.770   0.305  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.427  -1.752   0.396  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.205  -2.938   0.616  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.287  -0.602   0.272  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.747  -0.488   0.353  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.636  -1.491   0.563  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.021  -1.251   0.620  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.530   0.016   0.465  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.904   0.256   0.522  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.643   1.049   0.251  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.175   2.318   0.097  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.302   0.787   0.200  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.418   0.491   0.062  1.00  0.00           O1+
HETATM   20  C14 UNL     1      -1.683   0.571  -0.036  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.267   1.825  -0.262  1.00  0.00           C  
HETATM   22  H1  UNL     1      -3.837   3.992  -0.692  1.00  0.00           H  
HETATM   23  H2  UNL     1      -5.478   0.787  -0.323  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.366  -2.531   0.248  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.381  -2.681   0.404  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.317  -3.785   0.708  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.278  -2.492   0.689  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.688  -2.083   0.790  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.262   1.192   0.406  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.532   3.090  -0.062  1.00  0.00           H  
HETATM   31  H10 UNL     1       1.656   1.633   0.030  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.650   2.708  -0.353  1.00  0.00           H  
CONECT    1    2   22
CONECT    2    3    3   21
CONECT    3    4   23
CONECT    4    5    6    6
CONECT    5   24
CONECT    6    7   20
CONECT    7    8    8   25
CONECT    8    9   10
CONECT    9   26
CONECT   10   11   19   19
CONECT   11   12   12   18
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   16
CONECT   15   29
CONECT   16   17   18   18
CONECT   17   30
CONECT   18   31
CONECT   19   20
CONECT   20   21   21
CONECT   21   32
END

HMDB0002708
     RDKit          3D
Cyanidin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.2955    3.1062   -0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302    1.9102   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    0.7757   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -0.4786   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6229   -1.5956    0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592   -0.5716    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -1.7695    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -1.7516    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054   -2.9377    0.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -0.6017    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -0.4882    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360   -1.4911    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212   -1.2506    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    0.0163    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9043    0.2563    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    1.0486    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    2.3182    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    0.7870    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178    0.4909    0.0615 O   0  0  0  0  0  3  0  0  0  0  0  0
   -1.6833    0.5714   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    1.8254   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375    3.9923   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4783    0.7872   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -2.5313    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809   -2.6812    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -3.7848    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   -2.4921    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -2.0831    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.1923    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    3.0903   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556    1.6329    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    2.7078   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21  2  1  0
 20  6  1  0
 18 11  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 21 32  1  0
M  CHG  1  19   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium	ChEBI
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromenylium	ChEBI
3,3',4',5,7-Pentahydroxyflavylium	ChEBI
3,5,7,3',4'-Pentahydroxyflavylium	ChEBI
Cyanidine	ChEBI
Cyanidol	ChEBI
3,3',4',5,7-Pentahydroxyflavylium chloride	Kegg
Chlorure de 3,3',4',5,7-pentahydroxyflavylium	Kegg
3,3',4',5,7-Pentahydroxyflavyliumchlorid	Kegg
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride	Kegg
3,3',4',5,7-Pentahydroxy-2-phenylbenzopyrylium chloride	Kegg
Cyanidin chloride	Kegg
Cyanidol chloride	Kegg
IdB 1027	Kegg
Cyanidin ion	MeSH
1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride	MeSH
2-(3,4-Dihydroxyphenyl) chromenylium-3,5,7-triol	MeSH
Flavylium, 3,3',4',5,7-pentahydroxy-, chloride	MeSH
1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, chloride (1:1)	MeSH
Cyanidin cation	MeSH
3,5,7,3’,4’-Pentahydroxyflavylium	HMDB
Cyanidin	HMDB

Chemical Formula

C₁₅H₁₁O₆

Average Molecular Weight

287.2442

Monoisotopic Molecular Weight

287.055563084

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2H-chromen-2-ylium

Traditional Name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2H-chromen-2-ylium

CAS Registry Number

13306-05-3

SMILES

OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1

InChI Key

VEVZSMAEJFVWIL-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Hydroxyflavonoids

Direct Parent

7-hydroxyflavonoids

Alternative Parents

Substituents

3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthocyanidin cation (CHEBI:27843 )
Anthocyanidins (C05905 )
Anthocyanidins and anthocyanins (C05905 )
Anthocyanidins (LMPK12010002 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0002708)

Cell

Fibroblasts (HMDB: HMDB0002708)

Organ

Kidney (HMDB: HMDB0002708)

Biofluid or Excreta

Non-excretory biofluid

Blood (PMID: 17709440)

Excreta

Urine (PMID: 17709440)

Source

Endogenous

Endogenous (HMDB: HMDB0002708)

Plant

Plant (HMDB: HMDB0002708)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Beech nut (FooDB: FOOD00299)
Acorn (FooDB: FOOD00282)
Chinese chestnut (FooDB: FOOD00331)
Butternut (FooDB: FOOD00316)
European chestnut (FooDB: FOOD00363)
Macadamia nut (FooDB: FOOD00525)
Hickory nut (FooDB: FOOD00377)
Mixed nuts (FooDB: FOOD00771)
Black walnut (FooDB: FOOD00093)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
Black mulberry (FooDB: FOOD00117)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Elliott's blueberry (FooDB: FOOD00210)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Bayberry (FooDB: FOOD00209)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
European cranberry (FooDB: FOOD00217)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Fox grape (FooDB: FOOD00228)
Summer grape (FooDB: FOOD00227)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Garland chrysanthemum (FooDB: FOOD00333)
Common beet (FooDB: FOOD00025)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Heart of palm (FooDB: FOOD00718)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Baking good

Seasoning

Vinegar (FooDB: FOOD00628)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Flavonoid Biosynthesis (PathBank: SMP0012021)

Role

Biological role

Indirect biological role

antioxidant (HMDB: HMDB0002708)

Industrial application

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0002708)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	> 300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	2.41	ALOGPS
logP	-0.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.47	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	114.29 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.16 m³·mol⁻¹	ChemAxon
Polarizability	28.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.11	31661259
DarkChem	[M-H]-	166.659	31661259
DeepCCS	[M+H]+	169.245	30932474
DeepCCS	[M-H]-	166.887	30932474
DeepCCS	[M-2H]-	200.896	30932474
DeepCCS	[M+Na]+	176.124	30932474
AllCCS	[M+H]+	165.1	32859911
AllCCS	[M+H-H2O]+	161.4	32859911
AllCCS	[M+NH4]+	168.7	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	164.4	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin	OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1	5627.6	Standard polar	33892256
Cyanidin	OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1	3173.3	Standard non polar	33892256
Cyanidin	OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1	3132.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanidin,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3199.1	Semi standard non polar	33892256
Cyanidin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	3174.0	Semi standard non polar	33892256
Cyanidin,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	3215.9	Semi standard non polar	33892256
Cyanidin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC=C1O	3170.2	Semi standard non polar	33892256
Cyanidin,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1O	3151.2	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3046.7	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C	3070.3	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3146.6	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	3078.5	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3058.7	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O	3055.3	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)=CC=C1O	3041.2	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C)C=C(O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	3122.6	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O	3153.3	Semi standard non polar	33892256
Cyanidin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[Si](C)(C)C)=CC=C1O	3138.1	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	2969.3	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3049.9	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	2972.8	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2944.7	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	2987.3	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2982.6	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2931.9	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O	2981.9	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C	2930.7	Semi standard non polar	33892256
Cyanidin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)=CC=C1O	2977.5	Semi standard non polar	33892256
Cyanidin,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O)=C3)=[O+]C2=C1	2993.0	Semi standard non polar	33892256
Cyanidin,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2976.5	Semi standard non polar	33892256
Cyanidin,4TMS,isomer #3	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2926.9	Semi standard non polar	33892256
Cyanidin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	2949.4	Semi standard non polar	33892256
Cyanidin,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C)=C3C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2939.3	Semi standard non polar	33892256
Cyanidin,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C=C(O[Si](C)(C)C)C(C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)=[O+]C2=C1	3014.2	Semi standard non polar	33892256
Cyanidin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3493.5	Semi standard non polar	33892256
Cyanidin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=[O+]C(C3=CC=C(O)C(O)=C3)=C(O)C=C12	3481.6	Semi standard non polar	33892256
Cyanidin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(O)C=C(O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	3499.6	Semi standard non polar	33892256
Cyanidin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC=C1O	3493.8	Semi standard non polar	33892256
Cyanidin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1O	3489.7	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3684.3	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)C=C1O[Si](C)(C)C(C)(C)C	3701.8	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3747.1	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	3721.9	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3685.7	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)C=C1O	3713.8	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)=CC=C1O	3674.7	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2[O+]=C1C1=CC=C(O)C(O)=C1	3739.2	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O	3772.2	Semi standard non polar	33892256
Cyanidin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3765.3	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1	3804.4	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3860.9	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	3833.6	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3816.8	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	3862.9	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3833.6	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3798.6	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O	3854.5	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O)C=C1O[Si](C)(C)C(C)(C)C	3797.6	Semi standard non polar	33892256
Cyanidin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3828.1	Semi standard non polar	33892256
Cyanidin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)=[O+]C2=C1	3962.4	Semi standard non polar	33892256
Cyanidin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3943.1	Semi standard non polar	33892256
Cyanidin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3931.0	Semi standard non polar	33892256
Cyanidin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	3941.1	Semi standard non polar	33892256
Cyanidin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=[O+]C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3937.6	Semi standard non polar	33892256
Cyanidin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C=C(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)=[O+]C2=C1	4078.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abi-0690000000-173d2265dcd29fa12c94	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin GC-MS ( TMS) - 70eV, Positive	splash10-001i-2062095000-78127582ff2f81e09993	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanidin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin LC-ESI-QFT 20V, positive-QTOF	splash10-000i-0190000000-5ab24abbf0384667d604	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyanidin LC-ESI-IT 20V, positive-QTOF	splash10-000i-0390000000-cb44415a595e007f6f39	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 10V, Positive-QTOF	splash10-000i-0090000000-0a9fc784dd803d3a889e	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 20V, Positive-QTOF	splash10-000i-0090000000-3284da347edb43bf4585	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 40V, Positive-QTOF	splash10-01ti-0970000000-ffb2d72fad14ec3d596a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 10V, Negative-QTOF	splash10-000i-0090000000-b5bd359053422415d91a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 20V, Negative-QTOF	splash10-000i-0090000000-c2b4878a408c4329c697	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 40V, Negative-QTOF	splash10-057i-4950000000-95db0e67894990e7b23a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 10V, Positive-QTOF	splash10-000i-0090000000-3a339036b06ba224499c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 20V, Positive-QTOF	splash10-000i-0090000000-69ffb72b05a05d89dbde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanidin 40V, Positive-QTOF	splash10-014i-0190000000-dc7daae8e2bac54969a1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Fibroblasts
Kidney

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.02 (0.03 +/- 0.01) uM	Adult (>18 years old)	Not Specified	Normal	17709440	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 19	16190623	details
Urine	Detected and Quantified	1.04 +/- 0.26 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	17709440	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Cyanidin

METLIN ID

Not Available

PubChem Compound

128861

PDB ID

Not Available

ChEBI ID

27843

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Saito, Norio; Yokoi, Masato; Yamaji, Minako; Honda, Toshio. Cyanidin 3-p-coumaroylglucoside in Camellia species and cultivars. Phytochemistry (1987), 26(10), 2761-2.

Material Safety Data Sheet (MSDS)

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General References

Wu X, Cao G, Prior RL: Absorption and metabolism of anthocyanins in elderly women after consumption of elderberry or blueberry. J Nutr. 2002 Jul;132(7):1865-71. [PubMed:12097661 ]
Russo A, La Fauci L, Acquaviva R, Campisi A, Raciti G, Scifo C, Renis M, Galvano G, Vanella A, Galvano F: Ochratoxin A-induced DNA damage in human fibroblast: protective effect of cyanidin 3-O-beta-d-glucoside. J Nutr Biochem. 2005 Jan;16(1):31-7. [PubMed:15629238 ]
Talavera S, Felgines C, Texier O, Besson C, Gil-Izquierdo A, Lamaison JL, Remesy C: Anthocyanin metabolism in rats and their distribution to digestive area, kidney, and brain. J Agric Food Chem. 2005 May 18;53(10):3902-8. [PubMed:15884815 ]
Miyazawa T, Nakagawa K, Kudo M, Muraishi K, Someya K: Direct intestinal absorption of red fruit anthocyanins, cyanidin-3-glucoside and cyanidin-3,5-diglucoside, into rats and humans. J Agric Food Chem. 1999 Mar;47(3):1083-91. [PubMed:10552420 ]
He J, Magnuson BA, Lala G, Tian Q, Schwartz SJ, Giusti MM: Intact anthocyanins and metabolites in rat urine and plasma after 3 months of anthocyanin supplementation. Nutr Cancer. 2006;54(1):3-12. [PubMed:16800768 ]
Stoner GD, Sardo C, Apseloff G, Mullet D, Wargo W, Pound V, Singh A, Sanders J, Aziz R, Casto B, Sun X: Pharmacokinetics of anthocyanins and ellagic acid in healthy volunteers fed freeze-dried black raspberries daily for 7 days. J Clin Pharmacol. 2005 Oct;45(10):1153-64. [PubMed:16172180 ]
Lazze MC, Savio M, Pizzala R, Cazzalini O, Perucca P, Scovassi AI, Stivala LA, Bianchi L: Anthocyanins induce cell cycle perturbations and apoptosis in different human cell lines. Carcinogenesis. 2004 Aug;25(8):1427-33. Epub 2004 Mar 11. [PubMed:15016660 ]
Djoumbou-Feunang Y, Fiamoncini J, Gil-de-la-Fuente A, Greiner R, Manach C, Wishart DS: BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification. J Cheminform. 2019 Jan 5;11(1):2. doi: 10.1186/s13321-018-0324-5. [PubMed:30612223 ]
Galvano F, La Fauci L, Lazzarino G, Fogliano V, Ritieni A, Ciappellano S, Battistini NC, Tavazzi B, Galvano G: Cyanidins: metabolism and biological properties. J Nutr Biochem. 2004 Jan;15(1):2-11. doi: 10.1016/j.jnutbio.2003.07.004. [PubMed:14711454 ]
Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

Cyanidin → 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1λ⁴-chromen-1-ylium	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Cyanidin → 3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium	details
Cyanidin → 2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-hydroxyphenyl}-3,5,7-trihydroxy-1λ⁴-chromen-1-ylium	details
Cyanidin → 2-{3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-hydroxyphenyl}-3,5,7-trihydroxy-1λ⁴-chromen-1-ylium	details
Cyanidin → 5-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-1λ⁴-chromen-1-ylium	details
Cyanidin → (6-carboxy-3,4,5-trihydroxyoxan-2-yl)[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7H-chromen-7-ylidene]oxidanium	details

Showing metabocard for Cyanidin (HMDB0002708)

MOL for HMDB0002708 (Cyanidin)

3D MOL for HMDB0002708 (Cyanidin)

3D SDF for HMDB0002708 (Cyanidin)

3D-SDF for HMDB0002708 (Cyanidin)

PDB for HMDB0002708 (Cyanidin)

3D PDB for HMDB0002708 (Cyanidin)

SMILES for HMDB0002708 (Cyanidin)

INCHI for HMDB0002708 (Cyanidin)

Structure for HMDB0002708 (Cyanidin)

3D Structure for HMDB0002708 (Cyanidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions