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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:32 UTC

Update Date

2022-03-07 02:52:13 UTC

HMDB ID

HMDB0029620

Secondary Accession Numbers

HMDB29620

Metabolite Identification

Common Name

Tricetin

Description

Tricetin belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Thus, tricetin is considered to be a flavonoid. Tricetin is a bitter tasting compound. Tricetin has been detected, but not quantified in, several different foods, such as ginkgo nuts (Ginkgo biloba), green tea, pulses, red tea, and black tea. This could make tricetin a potential biomarker for the consumption of these foods. Tricetin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Tricetin.

Structure

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

HMDB0029620
     RDKit          3D
Tricetin
 32 34  0  0  0  0  0  0  0  0999 V2000
    1.7906   -2.4905   -2.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.6023   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -1.2800   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -0.3001   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.0512   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    1.0535    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.3937    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    2.3810    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.7274    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    1.0532    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -0.2706   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -0.9558   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.5788   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.3520    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.0999    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.8306    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.6240    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    1.3777    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -0.3475   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -1.1212   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -2.0700   -1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.8823   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.8505   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    1.5687    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    2.9434    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    1.7722    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -1.6693   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -1.3688   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.6005    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    2.2362    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -0.5581   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -2.7194   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 13  5  1  0
 22 15  1  0
  3 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 21 32  1  0
M  END

MYF
  Mrv1652302102020392D          

 22 24  0  0  0  0            999 V2000
    1.8691    4.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    4.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    2.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029620

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H

> <INCHI_KEY>
ARSRJFRKVXALTF-UHFFFAOYSA-N

> <FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.2357

> <EXACT_MASS>
302.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66278959352549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.099558490333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.929489281508363

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.568923532621577

> <JCHEM_PKA_STRONGEST_BASIC>
-5.383536257909965

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.87570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029620
     RDKit          3D
Tricetin
 32 34  0  0  0  0  0  0  0  0999 V2000
    1.7906   -2.4905   -2.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.6023   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -1.2800   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -0.3001   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.0512   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    1.0535    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.3937    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    2.3810    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.7274    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    1.0532    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -0.2706   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -0.9558   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.5788   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.3520    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.0999    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.8306    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.6240    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    1.3777    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -0.3475   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -1.1212   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -2.0700   -1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.8823   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.8505   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    1.5687    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    2.9434    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    1.7722    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -1.6693   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -1.3688   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.6005    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    2.2362    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -0.5581   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -2.7194   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 13  5  1  0
 22 15  1  0
  3 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 21 32  1  0
M  END

HEADER    PROTEIN                                 10-FEB-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: MYF                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-20         0                                  
HETATM    1  O   UNK     0       3.489   8.686   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.489   7.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.823   6.376   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.156   7.146   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.156   8.686   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.490   6.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.490   4.836   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.824   4.066   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.823   4.836   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.156   4.066   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.489   4.066   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.155   4.836   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.155   6.376   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.822   4.066   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.822   2.526   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.512   1.756   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.512   0.216   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.846   2.526   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.179   1.756   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.846   4.066   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.512   4.836   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.179   4.836   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7                                                            
CONECT    9    3   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13    2   12                                                       
CONECT   14   12   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   14   20                                                       
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0029620
HETATM    1  O1  UNL     1       1.791  -2.491  -2.149  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.455  -1.602  -1.352  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.111  -1.280  -1.136  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.269  -0.300  -0.257  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.668   0.051  -0.018  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.005   1.053   0.884  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.318   1.394   1.119  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.700   2.381   2.004  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.323   0.727   0.446  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.671   1.053   0.665  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.036  -0.271  -0.455  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.049  -0.956  -1.146  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.699  -0.579  -0.659  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.661   0.352   0.398  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.966   0.100   0.244  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.883   0.831   0.971  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.235   0.624   0.862  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.161   1.378   1.611  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.634  -0.347  -0.008  1.00  0.00           C  
HETATM   20  C14 UNL     1       3.742  -1.121  -0.773  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.244  -2.070  -1.616  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.389  -0.882  -0.634  1.00  0.00           C  
HETATM   23  H1  UNL     1      -0.630  -1.851  -1.705  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.210   1.569   1.406  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.097   2.943   2.558  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.949   1.772   1.310  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.773  -1.669  -1.786  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.514  -1.369  -1.375  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.518   1.601   1.658  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.513   2.236   1.209  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.705  -0.558  -0.138  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.901  -2.719  -2.234  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4    4   23
CONECT    4    5   14
CONECT    5    6    6   13
CONECT    6    7   24
CONECT    7    8    9    9
CONECT    8   25
CONECT    9   10   11
CONECT   10   26
CONECT   11   12   13   13
CONECT   12   27
CONECT   13   28
CONECT   14   15
CONECT   15   16   16   22
CONECT   16   17   29
CONECT   17   18   19   19
CONECT   18   30
CONECT   19   20   31
CONECT   20   21   22   22
CONECT   21   32
END

HMDB0029620
     RDKit          3D
Tricetin
 32 34  0  0  0  0  0  0  0  0999 V2000
    1.7906   -2.4905   -2.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -1.6023   -1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -1.2800   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686   -0.3001   -0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6679    0.0512   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    1.0535    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184    1.3937    1.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    2.3810    2.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    0.7274    0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    1.0532    0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -0.2706   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -0.9558   -1.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.5788   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.3520    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658    0.0999    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.8306    0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354    0.6240    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605    1.3777    1.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -0.3475   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -1.1212   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -2.0700   -1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -0.8823   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.8505   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103    1.5687    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    2.9434    2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    1.7722    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -1.6693   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -1.3688   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.6005    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    2.2362    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7054   -0.5581   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -2.7194   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 13  5  1  0
 22 15  1  0
  3 23  1  0
  6 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 21 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',4',5,5',7-Pentahydroxyflavone	ChEBI
5,7,3',4',5'-Pentahydroxyflavone	ChEBI
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one	MeSH
5,7,3,4,5-Pentahydroxyflavone	HMDB
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 9ci	HMDB
MYF	HMDB

Chemical Formula

C₁₅H₁₀O₇

Average Molecular Weight

302.2357

Monoisotopic Molecular Weight

302.042652674

IUPAC Name

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

Traditional Name

tricetin

CAS Registry Number

520-31-0

SMILES

OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H

InChI Key

ARSRJFRKVXALTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pentahydroxyflavone (CHEBI:507499 )
flavones (C10192 )
Flavones and Flavonols (C10192 )
Flavones and Flavonols (LMPK12110847 )

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029620)
Cytoplasm (HMDB: HMDB0029620)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029620)

Source

Exogenous

Exogenous (HMDB: HMDB0029620)

Food

Food (HMDB: HMDB0029620)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Tea

Herb and spice

Other seed

Ginkgo nuts (FooDB: FOOD00367)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Endogenous (HMDB: HMDB0029620)

Plant

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0029620)

Biological role

Anti-inflammatory (HMDB: HMDB0029620)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	330 °C	Not Available
Boiling Point	721.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	486.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.710 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.29	ALOGPS
logP	2.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.57	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	76.88 m³·mol⁻¹	ChemAxon
Polarizability	28.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	171.893	30932474
DeepCCS	[M-H]-	169.535	30932474
DeepCCS	[M-2H]-	203.315	30932474
DeepCCS	[M+Na]+	178.543	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	164.2	32859911
AllCCS	[M+NH4]+	171.4	32859911
AllCCS	[M+Na]+	172.3	32859911
AllCCS	[M-H]-	166.0	32859911
AllCCS	[M+Na-2H]-	165.3	32859911
AllCCS	[M+HCOO]-	164.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.81 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4815 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	35.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1733.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	261.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	99.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	378.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	544.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	427.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	381.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	747.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	340.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1395.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	589.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	310.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	320.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricetin	OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C(O)=C1	5534.4	Standard polar	33892256
Tricetin	OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C(O)=C1	3239.3	Standard non polar	33892256
Tricetin	OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C(O)=C1	3411.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tricetin,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	3469.9	Semi standard non polar	33892256
Tricetin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC(O)=C(O)C(O)=C1)O2	3405.4	Semi standard non polar	33892256
Tricetin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O	3441.8	Semi standard non polar	33892256
Tricetin,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	3424.6	Semi standard non polar	33892256
Tricetin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	3389.0	Semi standard non polar	33892256
Tricetin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3396.9	Semi standard non polar	33892256
Tricetin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3412.0	Semi standard non polar	33892256
Tricetin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O	3309.9	Semi standard non polar	33892256
Tricetin,2TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1O	3339.4	Semi standard non polar	33892256
Tricetin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	3349.1	Semi standard non polar	33892256
Tricetin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	3298.2	Semi standard non polar	33892256
Tricetin,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3209.2	Semi standard non polar	33892256
Tricetin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3347.8	Semi standard non polar	33892256
Tricetin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3245.8	Semi standard non polar	33892256
Tricetin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3207.5	Semi standard non polar	33892256
Tricetin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O	3186.5	Semi standard non polar	33892256
Tricetin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C	3152.1	Semi standard non polar	33892256
Tricetin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3192.0	Semi standard non polar	33892256
Tricetin,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3281.5	Semi standard non polar	33892256
Tricetin,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3245.3	Semi standard non polar	33892256
Tricetin,4TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3174.8	Semi standard non polar	33892256
Tricetin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3129.5	Semi standard non polar	33892256
Tricetin,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C=C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3272.1	Semi standard non polar	33892256
Tricetin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	3752.6	Semi standard non polar	33892256
Tricetin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C=C(C1=CC(O)=C(O)C(O)=C1)O2	3694.8	Semi standard non polar	33892256
Tricetin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O	3738.0	Semi standard non polar	33892256
Tricetin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C=C1O	3707.0	Semi standard non polar	33892256
Tricetin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	3982.8	Semi standard non polar	33892256
Tricetin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4002.4	Semi standard non polar	33892256
Tricetin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3962.3	Semi standard non polar	33892256
Tricetin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O	3945.7	Semi standard non polar	33892256
Tricetin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1O	3916.7	Semi standard non polar	33892256
Tricetin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3974.4	Semi standard non polar	33892256
Tricetin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3898.8	Semi standard non polar	33892256
Tricetin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4054.4	Semi standard non polar	33892256
Tricetin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	4124.8	Semi standard non polar	33892256
Tricetin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4110.7	Semi standard non polar	33892256
Tricetin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4059.4	Semi standard non polar	33892256
Tricetin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4028.1	Semi standard non polar	33892256
Tricetin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3984.5	Semi standard non polar	33892256
Tricetin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4013.4	Semi standard non polar	33892256
Tricetin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4229.1	Semi standard non polar	33892256
Tricetin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4184.8	Semi standard non polar	33892256
Tricetin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4171.3	Semi standard non polar	33892256
Tricetin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4104.8	Semi standard non polar	33892256
Tricetin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C=C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4330.0	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 - Tricetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-0691000000-88f18a856d20d64a9d7d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricetin GC-MS (5 TMS) - 70eV, Positive	splash10-0002-1013059000-95ee4443442210260b10	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricetin 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 - Tricetin ESI-TOF 20V, Negative-QTOF	splash10-0006-0901000000-f56262960dba956afd50	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin ESI-TOF 40V, Negative-QTOF	splash10-0006-0901000000-f56262960dba956afd50	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin ESI-TOF 10V, Negative-QTOF	splash10-0udi-0019021000-2120b36108b3049a3b92	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin ESI-TOF 20V, Negative-QTOF	splash10-0udi-0009000000-3dcc5d7fef903a3c09f5	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin ESI-TOF 40V, Negative-QTOF	splash10-0002-0901000000-adca52e8c5d4d614e590	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin ESI-TOF 10V, Negative-QTOF	splash10-0udi-0019021000-2120b36108b3049a3b92	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin Linear Ion Trap , negative-QTOF	splash10-0udi-0198000000-cba95552c614a2f9b7e7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin Linear Ion Trap , negative-QTOF	splash10-0udi-0059000000-b7e0731c9dbeb70ddeb1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin Linear Ion Trap , negative-QTOF	splash10-0fb9-0922000000-9e56c907be227f02313b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin Linear Ion Trap , negative-QTOF	splash10-0fb9-0922000000-44709dc0d0320556b03f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin LC-ESI-TOF , negative-QTOF	splash10-0udi-0009000000-3dcc5d7fef903a3c09f5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin LC-ESI-TOF , negative-QTOF	splash10-0002-0901000000-adca52e8c5d4d614e590	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin Linear Ion Trap , positive-QTOF	splash10-001i-0290000000-0f57575f574a95305eb8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin Linear Ion Trap , positive-QTOF	splash10-001i-0290000000-8d5cb27fdf5674bad3d3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin Linear Ion Trap , positive-QTOF	splash10-000i-0290000000-2d8433bfc6706f733d6c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin Linear Ion Trap , positive-QTOF	splash10-000i-0290000000-34ded98bef3c50e30b29	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin 10V, Positive-QTOF	splash10-0udi-0009000000-2fc4f29a425d7615cf06	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin 20V, Positive-QTOF	splash10-0udi-0009000000-8e740cef01c2d073c39d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tricetin 10V, Negative-QTOF	splash10-0udi-0009000000-55f2245ee61168ca6512	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetin 10V, Positive-QTOF	splash10-0udi-0029000000-2639c7ffa8fd21499e87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetin 20V, Positive-QTOF	splash10-0udi-0159000000-5bcb1791e18c9991237c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetin 40V, Positive-QTOF	splash10-002r-4690000000-f0fd1c4e0a31338873c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetin 10V, Negative-QTOF	splash10-0udi-0009000000-7f4283df70683b988cfd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetin 20V, Negative-QTOF	splash10-0udi-0029000000-702e4fc650b6dfb6c68d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricetin 40V, Negative-QTOF	splash10-0540-5970000000-cbadd30d87aae8c98ab9	2016-08-04	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08230

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Tricetin

METLIN ID

Not Available

PubChem Compound

5281701

PDB ID

MYF

ChEBI ID

507499

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1698581

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Pistelli L, Bertoli A, Noccioli C, Mendez J, Musmanno RA, Di Maggio T, Coratza G: Antimicrobial activity of Inga fendleriana extracts and isolated flavonoids. Nat Prod Commun. 2009 Dec;4(12):1679-83. [PubMed:20120106 ]
Geraets L, Haegens A, Brauers K, Haydock JA, Vernooy JH, Wouters EF, Bast A, Hageman GJ: Inhibition of LPS-induced pulmonary inflammation by specific flavonoids. Biochem Biophys Res Commun. 2009 May 8;382(3):598-603. doi: 10.1016/j.bbrc.2009.03.071. Epub 2009 Mar 16. [PubMed:19292976 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. 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

Tricetin → 3,4,5-trihydroxy-6-{[5-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid	details
Tricetin → 3,4,5-trihydroxy-6-{[7-hydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid	details
Tricetin → 6-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,6-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Tricetin → 6-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Tricetin (HMDB0029620)

MOL for HMDB0029620 (Tricetin)

3D MOL for HMDB0029620 (Tricetin)

3D SDF for HMDB0029620 (Tricetin)

3D-SDF for HMDB0029620 (Tricetin)

PDB for HMDB0029620 (Tricetin)

3D PDB for HMDB0029620 (Tricetin)

SMILES for HMDB0029620 (Tricetin)

INCHI for HMDB0029620 (Tricetin)

Structure for HMDB0029620 (Tricetin)

3D Structure for HMDB0029620 (Tricetin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions