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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:05:00 UTC

Update Date

2021-09-26 23:12:19 UTC

HMDB ID

HMDB0256564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pinoquercetin

Description

pinoquercetin 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, pinoquercetin is considered to be a flavonoid. pinoquercetin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on pinoquercetin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pinoquercetin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pinoquercetin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256564
     RDKit          3D
Pinoquercetin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.3935   -0.2440   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -0.3508   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -1.3873   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   -2.3467   -1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.4626   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -0.5211   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.6078   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.2550    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.0343    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.1569   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.4363   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -0.6318    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -0.9471   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    0.4684    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    1.3056    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.7564    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    1.3048    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.2084    1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    1.4401    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    2.4035    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.5278    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.6080    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    1.5968    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.4198    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994   -1.2145   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    0.2771   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -2.2703   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -2.2582   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -1.7664   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -2.3013   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746   -1.7552   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    2.1082    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    1.6349    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.0035    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    2.3740    1.2494 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22  2  1  0
 21  6  1  0
 16  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 23 35  1  0
M  END


  Mrv1533004251523422D          

 23 25  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256564

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3

> <INCHI_KEY>
DTFXGVGIKNSCQQ-UHFFFAOYSA-N

> <FORMULA>
C16H12O7

> <MOLECULAR_WEIGHT>
316.265

> <EXACT_MASS>
316.058302726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.707433374082246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-4H-chromen-4-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.6697208533333336

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.055162645106504

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.751707494504519

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9401599933245626

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
81.9034

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinoquercetin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256564
     RDKit          3D
Pinoquercetin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.3935   -0.2440   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -0.3508   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -1.3873   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   -2.3467   -1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.4626   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -0.5211   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.6078   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.2550    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.0343    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.1569   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.4363   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -0.6318    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -0.9471   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    0.4684    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    1.3056    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.7564    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    1.3048    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.2084    1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    1.4401    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    2.4035    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.5278    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.6080    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    1.5968    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.4198    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994   -1.2145   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    0.2771   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -2.2703   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -2.2582   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -1.7664   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -2.3013   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746   -1.7552   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    2.1082    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    1.6349    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.0035    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    2.3740    1.2494 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22  2  1  0
 21  6  1  0
 16  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 23 35  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13    2   15                                                  
CONECT   15   14                                                            
CONECT   16    8   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0256564
HETATM    1  C1  UNL     1      -5.393  -0.244  -0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.911  -0.351  -0.625  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.296  -1.387  -1.272  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.018  -2.347  -1.992  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.928  -1.463  -1.194  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.177  -0.521  -0.482  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.118  -0.608  -0.419  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.902   0.255   0.242  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.328  -0.034   0.180  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.766  -1.157  -0.541  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.094  -1.436  -0.606  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.008  -0.632   0.027  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.357  -0.947  -0.059  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.637   0.468   0.740  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.520   1.306   1.393  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.253   0.756   0.805  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.362   1.305   0.905  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.120   2.208   1.591  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.039   1.440   0.864  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.537   2.403   1.472  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.802   0.528   0.172  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.174   0.608   0.097  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.856   1.597   0.704  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.718   0.420   0.157  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.899  -1.215  -0.524  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.738   0.277  -1.610  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.026  -2.270  -2.036  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.410  -2.258  -1.686  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.020  -1.766  -1.026  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.455  -2.301  -1.160  1.00  0.00           H  
HETATM   31  H8  UNL     1       6.675  -1.755  -0.579  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.188   2.108   1.907  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.989   1.635   1.378  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.815   3.004   2.103  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.682   2.374   1.249  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    3   22
CONECT    3    4    5
CONECT    4   27
CONECT    5    6    6   28
CONECT    6    7   21
CONECT    7    8
CONECT    8    9   17   17
CONECT    9   10   10   16
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   31
CONECT   14   15   16   16
CONECT   15   32
CONECT   16   33
CONECT   17   18   19
CONECT   18   34
CONECT   19   20   20   21
CONECT   21   22   22
CONECT   22   23
CONECT   23   35
END

HMDB0256564
     RDKit          3D
Pinoquercetin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.3935   -0.2440   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -0.3508   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -1.3873   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0180   -2.3467   -1.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -1.4626   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -0.5211   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -0.6078   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.2550    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -0.0343    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7663   -1.1569   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -1.4363   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080   -0.6318    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -0.9471   -0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    0.4684    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    1.3056    1.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.7564    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    1.3048    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.2084    1.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    1.4401    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    2.4035    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.5278    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.6080    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563    1.5968    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    0.4198    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8994   -1.2145   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    0.2771   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0263   -2.2703   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -2.2582   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -1.7664   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -2.3013   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6746   -1.7552   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    2.1082    1.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892    1.6349    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.0035    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6822    2.3740    1.2494 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22  2  1  0
 21  6  1  0
 16  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 23 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-C-Methylquercetin	ChEBI

Chemical Formula

C₁₆H₁₂O₇

Average Molecular Weight

316.265

Monoisotopic Molecular Weight

316.058302726

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-4H-chromen-4-one

Traditional Name

pinoquercetin

CAS Registry Number

Not Available

SMILES

CC1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3

InChI Key

DTFXGVGIKNSCQQ-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
Catechol
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

pentahydroxyflavone (CHEBI:8224 )
7-hydroxyflavonol (CHEBI:8224 )
flavonols (C10120 )
Flavones and Flavonols (C10120 )
Flavones and Flavonols (LMPK12112292 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	1.91	ALOGPS
logP	2.67	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.75	ChemAxon
pKa (Strongest Basic)	-3.9	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	81.9 m³·mol⁻¹	ChemAxon
Polarizability	30.71 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]+	177.475	30932474
DeepCCS	[M-H]-	175.117	30932474
DeepCCS	[M-2H]-	208.979	30932474
DeepCCS	[M+Na]+	184.206	30932474
AllCCS	[M+H]+	171.8	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	175.1	32859911
AllCCS	[M+Na]+	176.0	32859911
AllCCS	[M-H]-	171.1	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	169.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pinoquercetin	CC1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC=C(O)C(O)=C1	5050.8	Standard polar	33892256
Pinoquercetin	CC1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC=C(O)C(O)=C1	3248.8	Standard non polar	33892256
Pinoquercetin	CC1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC=C(O)C(O)=C1	3212.5	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 - Pinoquercetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0961000000-c8b01124ed63d751c69f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinoquercetin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinoquercetin 40V, Negative-QTOF	splash10-00b9-9700000000-c1e2cb41f8d76dbbc5b3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinoquercetin 20V, Negative-QTOF	splash10-014i-0902000000-605770baecd4f8e092fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinoquercetin 10V, Positive-QTOF	splash10-014i-0009000000-358827b4a9f57ad6fb57	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinoquercetin 20V, Positive-QTOF	splash10-014i-0009000000-b40c59be4c01cdcc8343	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinoquercetin 10V, Negative-QTOF	splash10-014i-0209000000-3aee56817f88c9a5b889	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinoquercetin 40V, Positive-QTOF	splash10-014i-1940000000-eb614991deb9e85cd1c3	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

C00004895

Chemspider ID

4444998

KEGG Compound ID

C10120

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

8224

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Pinoquercetin (HMDB0256564)

MOL for HMDB0256564 (Pinoquercetin)

3D MOL for HMDB0256564 (Pinoquercetin)

3D SDF for HMDB0256564 (Pinoquercetin)

3D-SDF for HMDB0256564 (Pinoquercetin)

PDB for HMDB0256564 (Pinoquercetin)

3D PDB for HMDB0256564 (Pinoquercetin)

SMILES for HMDB0256564 (Pinoquercetin)

INCHI for HMDB0256564 (Pinoquercetin)

Structure for HMDB0256564 (Pinoquercetin)

3D Structure for HMDB0256564 (Pinoquercetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra