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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:49:31 UTC

Update Date

2023-02-21 17:23:52 UTC

HMDB ID

HMDB0034047

Secondary Accession Numbers

HMDB34047

Metabolite Identification

Common Name

2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone

Description

2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone has been detected, but not quantified in, fruits. This could make 2'-hydroxy-4',6'-dimethoxy-3'-methylacetophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone.

Structure

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

HMDB0034047
     RDKit          3D
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4843    1.4726   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.1691   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.0088   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.0848   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.8883    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.9793    0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    3.2728   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -0.3891    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -0.4643    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.6762    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    0.6314    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -1.4535    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -2.7273    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -1.2510   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -2.4279   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    1.3777   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    1.9542   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    2.0704    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.0654   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    3.9590   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    3.2874   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    3.5811    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -2.2187    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -2.3299   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -1.4119    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -3.2708    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.3086    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -3.3480    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -2.5248   -1.1090 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
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END


  Mrv0541 05061307322D          

 15 15  0  0  0  0            999 V2000
   -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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    1.2375    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
    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 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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034047

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(C(C)=O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3

> <INCHI_KEY>
AAOFJKLTRKOQTQ-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.768878435312402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.0754068709999998

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.191791831697895

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.512245853492235

> <JCHEM_PKA_STRONGEST_BASIC>
-3.690581805480062

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
56.409300000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034047
     RDKit          3D
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4843    1.4726   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.1691   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.0088   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.0848   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.8883    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.9793    0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    3.2728   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -0.3891    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -0.4643    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.6762    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    0.6314    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -1.4535    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -2.7273    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -1.2510   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -2.4279   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    1.3777   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    1.9542   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    2.0704    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.0654   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    3.9590   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    3.2874   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    3.5811    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -2.2187    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -2.3299   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -1.4119    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -3.2708    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.3086    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -3.3480    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -2.5248   -1.1090 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
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    8    9                                                       
CONECT    6    1    8   11                                                  
CONECT    7    2   10   12                                                  
CONECT    8    5    6   14                                                  
CONECT    9    5   10   15                                                  
CONECT   10    7    9   11                                                  
CONECT   11    6   10   13                                                  
CONECT   12    7                                                            
CONECT   13   11                                                            
CONECT   14    3    8                                                       
CONECT   15    4    9                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0034047
HETATM    1  C1  UNL     1       3.484   1.473  -0.443  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.925   0.169  -0.332  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.534   0.009  -0.172  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.691   1.085  -0.121  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.650   0.888   0.034  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.475   1.979   0.083  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.928   3.273  -0.027  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.244  -0.389   0.149  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.674  -0.464   0.313  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.484  -1.676   0.457  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.323   0.631   0.340  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.370  -1.454   0.093  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.765  -2.727   0.185  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.030  -1.251  -0.069  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.938  -2.428  -0.124  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.566   1.378  -0.548  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.021   1.954  -1.334  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.220   2.070   0.457  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.148   2.065  -0.209  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.788   3.959  -0.238  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.302   3.287  -0.960  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.356   3.581   0.868  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.180  -2.219   1.374  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.435  -2.330  -0.426  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.568  -1.412   0.675  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.521  -3.271   0.288  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.759  -2.309   0.621  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.358  -3.348   0.173  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.388  -2.525  -1.109  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   19
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   20   21   22
CONECT    8    9   12
CONECT    9   10   11   11
CONECT   10   23   24   25
CONECT   12   13   14   14
CONECT   13   26
CONECT   14   15
CONECT   15   27   28   29
END

HMDB0034047
     RDKit          3D
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4843    1.4726   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.1691   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.0088   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.0848   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    0.8883    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.9793    0.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    3.2728   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -0.3891    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -0.4643    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -1.6762    0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232    0.6314    0.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701   -1.4535    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -2.7273    0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -1.2510   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -2.4279   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661    1.3777   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    1.9542   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199    2.0704    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    2.0654   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879    3.9590   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    3.2874   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    3.5811    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1797   -2.2187    1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -2.3299   -0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677   -1.4119    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -3.2708    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -2.3086    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -3.3480    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -2.5248   -1.1090 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
  5  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methylxanthoxylin	HMDB

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one

Traditional Name

1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)ethanone

CAS Registry Number

23121-32-6

SMILES

COC1=CC(OC)=C(C(C)=O)C(O)=C1C

InChI Identifier

InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3

InChI Key

AAOFJKLTRKOQTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Acetophenone
Phenoxy compound
Anisole
Benzoyl
O-cresol
Phenol ether
Aryl alkyl ketone
Methoxybenzene
Phenol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ether
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034047)
Cytoplasm (HMDB: HMDB0034047)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034047)

Source

Exogenous

Food

Food (HMDB: HMDB0034047)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034047)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034047)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	143 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	140.156	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001338

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.19 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.08	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.41 m³·mol⁻¹	ChemAxon
Polarizability	21.77 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	150.431	31661259
DarkChem	[M-H]-	147.766	31661259
DeepCCS	[M+H]+	149.039	30932474
DeepCCS	[M-H]-	146.681	30932474
DeepCCS	[M-2H]-	180.339	30932474
DeepCCS	[M+Na]+	155.414	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	142.0	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.7	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone	COC1=CC(OC)=C(C(C)=O)C(O)=C1C	2453.2	Standard polar	33892256
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone	COC1=CC(OC)=C(C(C)=O)C(O)=C1C	1672.9	Standard non polar	33892256
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone	COC1=CC(OC)=C(C(C)=O)C(O)=C1C	1741.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone,1TMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(O[Si](C)(C)C)=C1C	1777.4	Semi standard non polar	33892256
2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone,1TBDMS,isomer #1	COC1=CC(OC)=C(C(C)=O)C(O[Si](C)(C)C(C)(C)C)=C1C	2023.3	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 - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0295-2910000000-018bbc53c0f56e56d62b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone GC-MS (1 TMS) - 70eV, Positive	splash10-014i-4290000000-ca60d625e1715057213e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 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 - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 40V, Positive-QTOF	splash10-0pb9-0900000000-99fffd4aa0d999b9e411	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 10V, Positive-QTOF	splash10-03di-0490000000-61d1626ae501eb13e150	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 20V, Positive-QTOF	splash10-00l6-0900000000-a416b74341e38275d755	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 10V, Positive-QTOF	splash10-03di-0490000000-ec268a0da3a064bb9aea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 20V, Positive-QTOF	splash10-03di-0980000000-3d56855031ff6d89ec9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 40V, Positive-QTOF	splash10-02bb-1900000000-0fb06deb4e8c8497181a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 10V, Negative-QTOF	splash10-0a4i-0290000000-9fd9bf48ddc38773aedd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 20V, Negative-QTOF	splash10-0pvi-0920000000-7432539d74fdda51ab01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 40V, Negative-QTOF	splash10-0nml-3900000000-6db1e1cf5a4ada4abfdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 10V, Positive-QTOF	splash10-03di-0090000000-1c56a3f477e7a47d509a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 20V, Positive-QTOF	splash10-03xr-1980000000-c5c0efa9005e86c977b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 40V, Positive-QTOF	splash10-000y-9500000000-9d9ec54d31ec8fda8bd8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 10V, Negative-QTOF	splash10-0a4i-0090000000-d61b8f6dfafa1cbaa6fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 20V, Negative-QTOF	splash10-0pb9-0940000000-3de9e9c9b320ef049bf7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone 40V, Negative-QTOF	splash10-06tb-9800000000-0547a199abd243fc8899	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012289

KNApSAcK ID

C00057274

Chemspider ID

288831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

326186

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone (HMDB0034047)

MOL for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

3D MOL for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

3D SDF for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

3D-SDF for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

PDB for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

3D PDB for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

SMILES for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

INCHI for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

Structure for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

3D Structure for HMDB0034047 (2'-Hydroxy-4',6'-dimethoxy-3'-methylacetophenone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra