MiMeDB: Showing metabocard for Myricetin (MMDBc0033688)

Plant

Animal

Pharmaceutical

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:59:01 UTC

Update Date

2024-09-27 20:15:54 UTC

Metabolite ID

MMDBc0033688

Metabolite Identification

Common Name

Myricetin

Description

Myricetin, also known as cannabiscetin or myricetol, belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, myricetin is considered to be a flavonoid lipid molecule. A hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. Myricetin is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Myricetin is found, on average, in the highest concentration within a few different foods, such as common walnuts, carobs, and fennels and in a lower concentration in welsh onions, yellow bell peppers, and jutes. Myricetin has also been detected, but not quantified in several different foods, such as napa cabbages, sesames, mixed nuts, lichee, and garden cress.

Structure

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

HMDB0002755
     RDKit          3D
Myricetin
 33 35  0  0  0  0  0  0  0  0999 V2000
    2.2196   -2.9621    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.8127    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -1.6503    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -2.8257    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.4109    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -0.0715    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -0.8373    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.5213    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -1.3257    1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.5959    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.8987    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.3929   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    2.5099   -1.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.0815   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.6318    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.5034   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.6322   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    1.5219   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    2.6542   -0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.2909   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.8904   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -2.0818    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.7221    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -3.0620    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -1.6964    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.1486    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    1.7192   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    3.1694   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.7021   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    2.6160   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    2.9317   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410    0.1817   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -3.0144    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 14  6  1  0
 23 16  1  0
  4 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 19 31  1  0
 20 32  1  0
 22 33  1  0
M  END


  Mrv1652309272007442D          

 23 25  0  0  0  0            999 V2000
 9999.6270 9997.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0536 9998.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.769310002.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1966 9999.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.196610001.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2022 9997.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.773310000.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.202310000.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4877 9999.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4877 9998.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2022 9998.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.483110001.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.768710001.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.054110001.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.054110000.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7686 9999.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.483110000.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627910000.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9134 9999.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9134 9998.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6279 9998.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3424 9998.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3424 9999.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9  7  1  0  0  0  0
 11  6  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 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13  3  1  0  0  0  0
 12  5  1  0  0  0  0
 17  4  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
  1 21  2  0  0  0  0
 23 15  1  0  0  0  0
 22  2  1  0  0  0  0
 19  8  2  0  0  0  0
 11 20  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033688

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

> <INCHI_KEY>
IKMDFBPHZNJCSN-UHFFFAOYSA-N

> <FORMULA>
C15H10O8

> <MOLECULAR_WEIGHT>
318.2351

> <EXACT_MASS>
318.037567296

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.468621048343266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.8527341423333332

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.717616180605627

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.37283944754045

> <JCHEM_PKA_STRONGEST_BASIC>
-4.050760199655586

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
78.8431

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myricetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002755
     RDKit          3D
Myricetin
 33 35  0  0  0  0  0  0  0  0999 V2000
    2.2196   -2.9621    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.8127    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -1.6503    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -2.8257    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.4109    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -0.0715    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -0.8373    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.5213    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -1.3257    1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.5959    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.8987    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.3929   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    2.5099   -1.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.0815   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.6318    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.5034   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.6322   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    1.5219   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    2.6542   -0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.2909   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.8904   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -2.0818    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.7221    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -3.0620    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -1.6964    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.1486    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    1.7192   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    3.1694   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.7021   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    2.6160   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    2.9317   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410    0.1817   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -3.0144    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 14  6  1  0
 23 16  1  0
  4 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 19 31  1  0
 20 32  1  0
 22 33  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8665.9708662.405   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8668.6338663.953   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8669.9698670.891   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8672.6348666.272   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8672.6348669.351   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8663.3118662.405   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8660.6438667.045   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8663.3118667.036   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.9778666.266   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.9778664.726   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8663.3118663.956   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8671.3028668.584   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8669.9688669.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.6348668.584   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.6348667.044   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.9688666.274   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8671.3028667.044   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0    8665.9728667.036   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8664.6388666.266   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8664.6388664.726   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8665.9728663.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8667.3068664.726   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8667.3068666.266   0.000  0.00  0.00           C+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   13                                                            
CONECT    4   17                                                            
CONECT    5   12                                                            
CONECT    6   11                                                            
CONECT    7    9                                                            
CONECT    8    9   19                                                       
CONECT    9    8   10    7                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   20                                                  
CONECT   12   13   17    5                                                  
CONECT   13   12   14    3                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12    4                                                  
CONECT   18   19   23                                                       
CONECT   19   20   18    8                                                  
CONECT   20   19   21   11                                                  
CONECT   21   20   22    1                                                  
CONECT   22   21   23    2                                                  
CONECT   23   22   18   15                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0002755
HETATM    1  O1  UNL     1       2.220  -2.962   0.231  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.738  -1.813   0.160  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.323  -1.650   0.225  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.337  -2.826   0.349  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.206  -0.411   0.153  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.606  -0.071   0.204  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.557  -0.837   0.820  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.929  -0.521   0.776  1.00  0.00           C  
HETATM    9  O3  UNL     1      -4.825  -1.326   1.407  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.328   0.596   0.093  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.681   0.899   0.055  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.373   1.393  -0.541  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.873   2.510  -1.210  1.00  0.00           O  
HETATM   14  C9  UNL     1      -2.047   1.082  -0.496  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.613   0.632   0.016  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.913   0.503  -0.048  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.708   1.632  -0.191  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.077   1.522  -0.260  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.897   2.654  -0.405  1.00  0.00           O  
HETATM   20  C13 UNL     1       4.671   0.291  -0.188  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.919  -0.890  -0.043  1.00  0.00           C  
HETATM   22  O8  UNL     1       4.574  -2.082   0.023  1.00  0.00           O  
HETATM   23  C15 UNL     1       2.538  -0.722   0.022  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.255  -3.062   0.363  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.307  -1.696   1.424  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.626  -2.149   1.921  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.043   1.719  -0.438  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.314   3.169  -1.707  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.315   1.702  -0.988  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.234   2.616  -0.249  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.103   2.932  -1.355  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.741   0.182  -0.239  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.353  -3.014   0.116  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4    5    5
CONECT    4   24
CONECT    5    6   15
CONECT    6    7    7   14
CONECT    7    8   25
CONECT    8    9   10   10
CONECT    9   26
CONECT   10   11   12
CONECT   11   27
CONECT   12   13   14   14
CONECT   13   28
CONECT   14   29
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   30
CONECT   18   19   20   20
CONECT   19   31
CONECT   20   21   32
CONECT   21   22   23   23
CONECT   22   33
END

HMDB0002755
     RDKit          3D
Myricetin
 33 35  0  0  0  0  0  0  0  0999 V2000
    2.2196   -2.9621    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -1.8127    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -1.6503    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -2.8257    0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.4109    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -0.0715    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566   -0.8373    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.5213    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8254   -1.3257    1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.5959    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.8987    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    1.3929   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8735    2.5099   -1.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466    1.0815   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.6318    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.5034   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.6322   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    1.5219   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8971    2.6542   -0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    0.2909   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194   -0.8904   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -2.0818    0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.7221    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -3.0620    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -1.6964    1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.1486    1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433    1.7192   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    3.1694   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    1.7021   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    2.6160   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    2.9317   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410    0.1817   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -3.0144    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23  2  1  0
 14  6  1  0
 23 16  1  0
  4 24  1  0
  7 25  1  0
  9 26  1  0
 11 27  1  0
 13 28  1  0
 14 29  1  0
 17 30  1  0
 19 31  1  0
 20 32  1  0
 22 33  1  0
M  END

Synonyms

Value	Source
3,3',4',5,5',7-Hexahydroxyflavone	ChEBI
3,5,7,3',4',5'-Hexahydroxyflavone	ChEBI
Cannabiscetin	ChEBI
Myricetol	ChEBI
3,3',4',5,5',7-Hexahydroxy-(8ci)- flavone	HMDB
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one	MeSH, HMDB
3,3’,4’,5,5’,7-Hexahydroxyflavone	PhytoBank
3,5,7,3’,4’,5’-Hexahydroxyflavone	PhytoBank

Molecular Formula

C₁₅H₁₀O₈

Average Mass

318.2351

Monoisotopic Mass

318.037567296

IUPAC Name

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

Traditional Name

myricetin

CAS Registry Number

529-44-2

SMILES

OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1

InChI Identifier

InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

InChI Key

IKMDFBPHZNJCSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

7-hydroxyflavonol (CHEBI:18152 )
hexahydroxyflavone (CHEBI:18152 )
flavonols (C10107 )
Flavones and Flavonols (C10107 )
Flavones and Flavonols (LMPK12110001 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	78.84 m³·mol⁻¹	ChemAxon
Polarizability	29.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-000t-0943100000-fa00c6f71be0c6675599	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (6 TMS)	splash10-005c-2954350000-46c24c9458aadfd2a711	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000t-0943100000-fa00c6f71be0c6675599	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-005c-2954350000-46c24c9458aadfd2a711	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-0962000000-771167ae1d9403c88d56	2017-07-27	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (5 TMS) - 70eV, Positive	splash10-0bt9-1021109000-c6b0cd1ae27d5b8c74c1	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V, Positive	splash10-014i-0009000000-99c784d42ece911ecc13	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-014i-0907000000-0b4ff7a72a459baa829c	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-0pbi-0900000000-b492f594bdca4c8132a0	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0uxr-0950000000-55c90a0d932630c6d644	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-014i-0329000000-43069a5bf007fae18a27	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITTOF (LCMS-IT-TOF) , Positive	splash10-014i-0009000000-2b98dfcc4f869be90285	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITTOF (LCMS-IT-TOF) , Negative	splash10-014i-0009104000-6dada42248181a0149f3	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-014i-0009000000-bdbe61e1aba659fd27d2	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-014i-0009000000-bdbe61e1aba659fd27d2	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-014i-0009000000-2499e01afe3b3651b392	2017-08-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-014i-0009000000-bdbe61e1aba659fd27d2	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 10V, Negative	splash10-014i-0009000000-35024ff951cd0ca242e4	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF 20V, Negative	splash10-014r-0079000000-b798a1be942ffa6396d2	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-TOF , Negative	splash10-014i-0009000000-2499e01afe3b3651b392	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0gb9-2951000000-55186f59f5d6ec659c2d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-014i-0009000000-7494718b3a96d5664b53	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-014i-0209000000-2b4763ddb9eb888c9bfd	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0v09-0901000000-6861fe274e8b0b6b663e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-0udr-0900000000-e982d07ed9f6838c4ee0	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-9a84f52c6a2f1aaec1a7	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0219000000-36b340f32ee87232a4d1	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v0a-5931000000-56b06c0109d323a15bc9	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-7c52125f5ee8fbc51ba0	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0229000000-413e7e87d4aaf205ca23	2015-05-27	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-5930000000-ebd17a876ef4c64d13c0	2015-05-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol, experimental)		2021-10-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol, experimental)		2021-10-10	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)		2012-12-05	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	96.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	31.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	367.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	477.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	605.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	260.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1848.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	416.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	567.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	170.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	269.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	148.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	91.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	353.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	627.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	321.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	384.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1494.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	767.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Myricetin_TMS_1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	standard non polar	2025-10-24	2329.58
Gas Chromatography	Myricetin_TMS_2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	standard non polar	2025-10-24	2098.57
Gas Chromatography	Myricetin_TMS_3	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C2C1=O	standard non polar	2025-10-24	1594.05
Gas Chromatography	Myricetin_TMS_4	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O	standard non polar	2025-10-24	2522.95
Gas Chromatography	Myricetin_TMS_5	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	standard non polar	2025-10-24	1550.28
Gas Chromatography	Myricetin_TMS_6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	standard non polar	2025-10-24	1576.31
Gas Chromatography	Myricetin_TMS_7	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	standard non polar	2025-10-24	1562.32
Gas Chromatography	Myricetin_TMS_8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	2476.9
Gas Chromatography	Myricetin_TMS_9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	standard non polar	2025-10-24	2249.45
Gas Chromatography	Myricetin_TMS_10	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O	standard non polar	2025-10-24	2316.55
Gas Chromatography	Myricetin_TMS_11	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	standard non polar	2025-10-24	1874.97
Gas Chromatography	Myricetin_TMS_12	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	standard non polar	2025-10-24	2164.74
Gas Chromatography	Myricetin_TMS_13	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O	standard non polar	2025-10-24	1949.31
Gas Chromatography	Myricetin_TMS_14	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	standard non polar	2025-10-24	1858.97
Gas Chromatography	Myricetin_TMS_15	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1313.84
Gas Chromatography	Myricetin_TMS_16	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2563.37
Gas Chromatography	Myricetin_TMS_17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	standard non polar	2025-10-24	1397.06
Gas Chromatography	Myricetin_TMS_18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	2121.91
Gas Chromatography	Myricetin_TMS_19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	standard non polar	2025-10-24	2000.77
Gas Chromatography	Myricetin_TMS_20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	1852.63
Gas Chromatography	Myricetin_TMS_21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	standard non polar	2025-10-24	1325.35
Gas Chromatography	Myricetin_TMS_22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	1566.78
Gas Chromatography	Myricetin_TMS_23	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	2117.77
Gas Chromatography	Myricetin_TMS_24	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O	standard non polar	2025-10-24	2022.87
Gas Chromatography	Myricetin_TMS_25	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1906.39
Gas Chromatography	Myricetin_TMS_26	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1350.44
Gas Chromatography	Myricetin_TMS_27	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	standard non polar	2025-10-24	2127.03
Gas Chromatography	Myricetin_TMS_28	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	2184.95
Gas Chromatography	Myricetin_TMS_29	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1757.4
Gas Chromatography	Myricetin_TMS_30	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	3123.03
Gas Chromatography	Myricetin_TMS_31	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	1465.15
Gas Chromatography	Myricetin_TMS_32	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	standard non polar	2025-10-24	1525.24
Gas Chromatography	Myricetin_TMS_33	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	1870.28
Gas Chromatography	Myricetin_TMS_34	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	2046.87
Gas Chromatography	Myricetin_TMS_35	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	2475.83
Gas Chromatography	Myricetin_TMS_36	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	1414.33
Gas Chromatography	Myricetin_TMS_37	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	1471.83
Gas Chromatography	Myricetin_TMS_38	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	standard non polar	2025-10-24	1149.46
Gas Chromatography	Myricetin_TMS_39	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2066.97
Gas Chromatography	Myricetin_TMS_40	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2356.04
Gas Chromatography	Myricetin_TMS_41	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	1413.58
Gas Chromatography	Myricetin_TMS_42	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	1768.68
Gas Chromatography	Myricetin_TMS_43	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	1360.07
Gas Chromatography	Myricetin_TMS_44	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	2156.71
Gas Chromatography	Myricetin_TMS_45	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	2202.2
Gas Chromatography	Myricetin_TMS_46	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-24	2048.4
Gas Chromatography	Myricetin_TMS_47	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard non polar	2025-10-24	2651.59
Gas Chromatography	Myricetin_TMS_1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	standard polar	2025-10-24	2356.43
Gas Chromatography	Myricetin_TMS_2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC(O)=C(O)C(O)=C1)O2	standard polar	2025-10-24	2748.83
Gas Chromatography	Myricetin_TMS_3	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C2C1=O	standard polar	2025-10-24	2122.93
Gas Chromatography	Myricetin_TMS_4	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O	standard polar	2025-10-24	1662.48
Gas Chromatography	Myricetin_TMS_5	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	standard polar	2025-10-24	1470.28
Gas Chromatography	Myricetin_TMS_6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	standard polar	2025-10-24	2963.78
Gas Chromatography	Myricetin_TMS_7	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	standard polar	2025-10-24	2134.32
Gas Chromatography	Myricetin_TMS_8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	1939.75
Gas Chromatography	Myricetin_TMS_9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	standard polar	2025-10-24	1067.13
Gas Chromatography	Myricetin_TMS_10	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O	standard polar	2025-10-24	2236.83
Gas Chromatography	Myricetin_TMS_11	C[Si](C)(C)OC1=C(O)C=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	standard polar	2025-10-24	1174.33
Gas Chromatography	Myricetin_TMS_12	C[Si](C)(C)OC1=C(C2=CC(O)=C(O)C(O)=C2)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	standard polar	2025-10-24	1746.5
Gas Chromatography	Myricetin_TMS_13	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O	standard polar	2025-10-24	1706.04
Gas Chromatography	Myricetin_TMS_14	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	standard polar	2025-10-24	2447.16
Gas Chromatography	Myricetin_TMS_15	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2538.73
Gas Chromatography	Myricetin_TMS_16	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1645.98
Gas Chromatography	Myricetin_TMS_17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	standard polar	2025-10-24	1624.54
Gas Chromatography	Myricetin_TMS_18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	2112.75
Gas Chromatography	Myricetin_TMS_19	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	standard polar	2025-10-24	2246.02
Gas Chromatography	Myricetin_TMS_20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	2872.45
Gas Chromatography	Myricetin_TMS_21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	standard polar	2025-10-24	2768.75
Gas Chromatography	Myricetin_TMS_22	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	1277.68
Gas Chromatography	Myricetin_TMS_23	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	1292.21
Gas Chromatography	Myricetin_TMS_24	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O	standard polar	2025-10-24	2114.87
Gas Chromatography	Myricetin_TMS_25	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	1655.14
Gas Chromatography	Myricetin_TMS_26	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	1524.66
Gas Chromatography	Myricetin_TMS_27	C[Si](C)(C)OC1=C(O)C=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	standard polar	2025-10-24	1204.16
Gas Chromatography	Myricetin_TMS_28	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2450.24
Gas Chromatography	Myricetin_TMS_29	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2033.57
Gas Chromatography	Myricetin_TMS_30	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1484.94
Gas Chromatography	Myricetin_TMS_31	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	2252.27
Gas Chromatography	Myricetin_TMS_32	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	standard polar	2025-10-24	2329.45
Gas Chromatography	Myricetin_TMS_33	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	1132.55
Gas Chromatography	Myricetin_TMS_34	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	2467.34
Gas Chromatography	Myricetin_TMS_35	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	1606.51
Gas Chromatography	Myricetin_TMS_36	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	1888.97
Gas Chromatography	Myricetin_TMS_37	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	2711.74
Gas Chromatography	Myricetin_TMS_38	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	standard polar	2025-10-24	2382.13
Gas Chromatography	Myricetin_TMS_39	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	standard polar	2025-10-24	2732.53
Gas Chromatography	Myricetin_TMS_40	C[Si](C)(C)OC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1777.19
Gas Chromatography	Myricetin_TMS_41	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	1780.64
Gas Chromatography	Myricetin_TMS_42	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	1526.36
Gas Chromatography	Myricetin_TMS_43	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	2370.78
Gas Chromatography	Myricetin_TMS_44	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	2222.13
Gas Chromatography	Myricetin_TMS_45	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	2398.66
Gas Chromatography	Myricetin_TMS_46	C[Si](C)(C)OC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-24	2446.55
Gas Chromatography	Myricetin_TMS_47	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	standard polar	2025-10-24	2096.37

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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
MMDBp0192140	UDP-glucuronosyltransferase 1-1	Enzyme	P22309	Homo sapiens

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

Food Exposures

Other Exposures

Source Type	Data Source	Reference
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	45.0		0.62	94.2	uM	Adult (>18 years old)	Both	Normal	HMDB	9892086

External Links

HMDB ID

HMDB0002755

DrugBank ID

DB02375

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Myricetin

METLIN ID

3448

PubChem Compound

5281672

PDB ID

Not Available

ChEBI ID

18152

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Noguchi Y, Fukuda K, Matsushima A, Haishi D, Hiroto M, Kodera Y, Nishimura H, Inada Y: Inhibition of Df-protease associated with allergic diseases by polyphenol. J Agric Food Chem. 1999 Aug;47(8):2969-72. doi: 10.1021/jf9812073. [PubMed:10552595 ]
Noroozi M, Burns J, Crozier A, Kelly IE, Lean ME: Prediction of dietary flavonol consumption from fasting plasma concentration or urinary excretion. Eur J Clin Nutr. 2000 Feb;54(2):143-9. doi: 10.1038/sj.ejcn.1600908. [PubMed:10694785 ]

Showing metabocard for Myricetin (MMDBc0033688)

MOL for #<Metabolite:0x00007f9ab2d37f58>

3D MOL for #<Metabolite:0x00007f9ab2d37f58>

3D SDF for #<Metabolite:0x00007f9ab2d37f58>

3D-SDF for #<Metabolite:0x00007f9ab2d37f58>

PDB for #<Metabolite:0x00007f9ab2d37f58>

3D PDB for #<Metabolite:0x00007f9ab2d37f58>

SMILES for #<Metabolite:0x00007f9ab2d37f58>

INCHI for #<Metabolite:0x00007f9ab2d37f58>

Structure for #<Metabolite:0x00007f9ab2d37f58>

3D Structure for #<Metabolite:0x00007f9ab2d37f58>