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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:09:04 UTC

Update Date

2021-09-26 22:54:59 UTC

HMDB ID

HMDB0246112

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3',4',5'-Trimethoxyflavonol

Description

3',4',5'-Trimethoxyflavonol 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. Based on a literature review a significant number of articles have been published on 3',4',5'-Trimethoxyflavonol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3',4',5'-trimethoxyflavonol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3',4',5'-Trimethoxyflavonol 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

HMDB0246112
     RDKit          3D
3',4',5'-Trimethoxyflavonol
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.9777    1.9437    2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.8991    1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    0.1460    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    0.3490    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -0.4378   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.1272   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    0.9834    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.3813    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    2.5460    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    2.9439    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    2.2103    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    1.0548    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    0.6570    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -0.4756   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -1.1757   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -0.8926   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.0110   -1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -1.4044   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.6351   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -2.6493   -1.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -3.4828   -2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -0.8664    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -1.0688    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -0.3306   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    2.0275    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    2.9027    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.8142    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    1.1395    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.0800    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    3.8455    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    2.5285    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    0.4554   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.7459   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -2.0530   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -4.1622   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -2.9212   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -4.1330   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    0.7577   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -0.7443   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.3487   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 16  6  2  0
 13  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
M  END

  Mrv1652309112101092D          

 24 26  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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 C   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
    2.8579   -1.6500    0.0000 C   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 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246112

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1=C(O)C(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3

> <INCHI_KEY>
MWFLTXAQDCOKEK-UHFFFAOYSA-N

> <FORMULA>
C18H16O6

> <MOLECULAR_WEIGHT>
328.32

> <EXACT_MASS>
328.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.64232909669484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.2475469536666663

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.997631697977441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7926958953048073

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
88.32820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246112
     RDKit          3D
3',4',5'-Trimethoxyflavonol
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.9777    1.9437    2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.8991    1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    0.1460    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    0.3490    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -0.4378   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.1272   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    0.9834    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.3813    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    2.5460    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    2.9439    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    2.2103    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    1.0548    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    0.6570    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -0.4756   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -1.1757   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -0.8926   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.0110   -1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -1.4044   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.6351   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -2.6493   -1.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -3.4828   -2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -0.8664    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -1.0688    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -0.3306   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    2.0275    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    2.9027    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.8142    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    1.1395    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.0800    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    3.8455    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    2.5285    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    0.4554   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.7459   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -2.0530   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -4.1622   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -2.9212   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -4.1330   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    0.7577   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -0.7443   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.3487   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 16  6  2  0
 13  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   23                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   13                                                       
CONECT   24   14                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0246112
HETATM    1  C1  UNL     1      -2.978   1.944   2.412  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.272   0.899   1.552  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.397   0.146   0.786  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.047   0.349   0.763  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.197  -0.438  -0.030  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.230  -0.127  -0.035  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.570   0.983   0.623  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.810   1.381   0.695  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.145   2.546   1.388  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.450   2.944   1.451  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.451   2.210   0.839  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.135   1.055   0.151  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.814   0.657   0.090  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.516  -0.476  -0.585  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.370  -1.176  -1.155  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.155  -0.893  -0.654  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.865  -2.011  -1.318  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.789  -1.404  -0.765  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.174  -1.635  -0.759  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.739  -2.649  -1.540  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.984  -3.483  -2.363  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.989  -0.866   0.012  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.359  -1.069   0.040  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.139  -0.331  -0.893  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.900   2.027   2.601  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.362   2.903   1.982  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.454   1.814   3.425  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.615   1.140   1.372  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.325   3.080   1.843  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.733   3.846   1.988  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.493   2.529   0.888  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.885   0.455  -0.337  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.049  -2.746  -1.803  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.207  -2.053  -1.411  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.297  -4.162  -1.804  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.381  -2.921  -3.101  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.690  -4.133  -2.907  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.148   0.758  -0.588  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.175  -0.744  -0.936  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.703  -0.349  -1.920  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   28
CONECT    5    6   18   18
CONECT    6    7   16   16
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   12   31
CONECT   12   13   13   32
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   33
CONECT   18   19   34
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   35   36   37
CONECT   22   23
CONECT   23   24
CONECT   24   38   39   40
END

HMDB0246112
     RDKit          3D
3',4',5'-Trimethoxyflavonol
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.9777    1.9437    2.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.8991    1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    0.1460    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    0.3490    0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970   -0.4378   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.1272   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    0.9834    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.3813    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1453    2.5460    1.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    2.9439    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    2.2103    0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    1.0548    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    0.6570    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -0.4756   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -1.1757   -1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -0.8926   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.0110   -1.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -1.4044   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -1.6351   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -2.6493   -1.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837   -3.4828   -2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -0.8664    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -1.0688    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -0.3306   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    2.0275    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    2.9027    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.8142    3.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    1.1395    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    3.0800    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331    3.8455    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    2.5285    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    0.4554   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.7459   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -2.0530   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -4.1622   -1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -2.9212   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -4.1330   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    0.7577   -0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1748   -0.7443   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.3487   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 22  3  1  0
 16  6  2  0
 13  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₆

Average Molecular Weight

328.32

Monoisotopic Molecular Weight

328.094688235

IUPAC Name

3-hydroxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

Traditional Name

3-hydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C1=C(O)C(=O)C2=CC=CC=C2O1

InChI Identifier

InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3

InChI Key

MWFLTXAQDCOKEK-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

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
3-hydroxyflavone
3-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.12	ALOGPS
logP	2.25	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.33 m³·mol⁻¹	ChemAxon
Polarizability	33.64 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]+	175.079	30932474
DeepCCS	[M-H]-	172.721	30932474
DeepCCS	[M-2H]-	206.433	30932474
DeepCCS	[M+Na]+	181.66	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3',4',5'-Trimethoxyflavonol	COC1=CC(=CC(OC)=C1OC)C1=C(O)C(=O)C2=CC=CC=C2O1	3982.9	Standard polar	33892256
3',4',5'-Trimethoxyflavonol	COC1=CC(=CC(OC)=C1OC)C1=C(O)C(=O)C2=CC=CC=C2O1	2883.8	Standard non polar	33892256
3',4',5'-Trimethoxyflavonol	COC1=CC(=CC(OC)=C1OC)C1=C(O)C(=O)C2=CC=CC=C2O1	2933.9	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 - 3',4',5'-Trimethoxyflavonol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfs-0966000000-389f2a09609011542d78	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxyflavonol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxyflavonol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3',4',5'-Trimethoxyflavonol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 20V, Negative-QTOF	splash10-0002-0090000000-3a80da652627aebed704	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 40V, Negative-QTOF	splash10-0292-0490000000-19e89d09fa7e019bc7f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 20V, Positive-QTOF	splash10-00or-0395000000-8ca9fb0e9fef2beda974	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 10V, Positive-QTOF	splash10-004i-0009000000-6ec73bf6da283886dd8b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 40V, Positive-QTOF	splash10-0fe0-0490000000-e46321c261c9b20b062d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 10V, Negative-QTOF	splash10-01t9-0019000000-167bb0fa64dda5224b14	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 10V, Negative-QTOF	splash10-004i-0009000000-7bd00ce416dc3f4832b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 20V, Negative-QTOF	splash10-004i-0519000000-80024acb4700f8a58582	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 40V, Negative-QTOF	splash10-0ldi-1911000000-d16c6b6aecc4fd3b7bec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 10V, Positive-QTOF	splash10-004i-0009000000-469c8ff76acf89a49db2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 20V, Positive-QTOF	splash10-004i-0009000000-870eb90098ab44abf541	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3',4',5'-Trimethoxyflavonol 40V, Positive-QTOF	splash10-00fr-2913000000-c971f409b6dad9d38744	2021-10-12	Wishart Lab	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

Not Available

Chemspider ID

600227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

688827

PDB ID

Not Available

ChEBI ID

Not Available

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 3',4',5'-Trimethoxyflavonol (HMDB0246112)

MOL for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

3D MOL for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

3D SDF for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

3D-SDF for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

PDB for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

3D PDB for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

SMILES for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

INCHI for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

Structure for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

3D Structure for HMDB0246112 (3',4',5'-Trimethoxyflavonol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra