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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:22 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031771

Secondary Accession Numbers

HMDB31771

Metabolite Identification

Common Name

1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione

Description

1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione.

Structure

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

HMDB0031771
     RDKit          3D
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.6191    1.3202    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    0.6165    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.3785    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.7902    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.5114    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.9329    1.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.6392    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.1795   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.4097   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.0219    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.0992   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -1.2932   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -1.5684   -2.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.5813   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -0.3039   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.7208   -1.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -1.4262   -2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    2.2358    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.5927    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    0.7023    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    1.3287    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.0061    3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.4962    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    0.9481    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -0.3559   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.5129   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -2.1081   -2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.1166   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -1.6953   -3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.8122   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -2.3376   -2.4937 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  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END


  Mrv0541 05061306072D          

 17 17  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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 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    0.0000    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
    0.7145    1.2375    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
    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  7  2  0  0  0  0
 14 12  2  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031771

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3

> <INCHI_KEY>
UUZQHDNTPXKEID-UHFFFAOYSA-N

> <FORMULA>
C12H14O5

> <MOLECULAR_WEIGHT>
238.2366

> <EXACT_MASS>
238.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.826950446866697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4,5-trimethoxyphenyl)propane-1,2-dione

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.3470992053333326

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.89382727563384

> <JCHEM_PKA_STRONGEST_BASIC>
-4.41868143628398

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
61.19640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4,5-trimethoxyphenyl)propane-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031771
     RDKit          3D
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.6191    1.3202    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    0.6165    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.3785    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.7902    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.5114    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.9329    1.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.6392    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.1795   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.4097   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.0219    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.0992   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -1.2932   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -1.5684   -2.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.5813   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -0.3039   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.7208   -1.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -1.4262   -2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    2.2358    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.5927    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    0.7023    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    1.3287    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.0061    3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.4962    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    0.9481    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -0.3559   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.5129   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -2.1081   -2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.1166   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -1.6953   -3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.8122   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -2.3376   -2.4937 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  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   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   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5    8   10                                                       
CONECT    6    9   11                                                       
CONECT    7    1   12   13                                                  
CONECT    8    5    9   12                                                  
CONECT    9    6    8   15                                                  
CONECT   10    5   11   16                                                  
CONECT   11    6   10   17                                                  
CONECT   12    7    8   14                                                  
CONECT   13    7                                                            
CONECT   14   12                                                            
CONECT   15    2    9                                                       
CONECT   16    3   10                                                       
CONECT   17    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0031771
HETATM    1  C1  UNL     1       3.619   1.320   1.902  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.248   0.616   0.724  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.908   0.379   0.455  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.883   0.790   1.277  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.424   0.511   0.934  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.435   0.933   1.771  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.205   1.639   2.969  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.780  -0.179  -0.224  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.188  -0.410  -0.472  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.069   0.022   0.369  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.757  -1.099  -1.605  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.220  -1.293  -1.785  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.026  -1.568  -2.495  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.254  -0.581  -1.030  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.580  -0.304  -0.691  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.605  -0.721  -1.522  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.302  -1.426  -2.711  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.021   2.236   2.045  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.691   1.593   1.844  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.479   0.702   2.819  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.142   1.329   2.181  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.182   2.006   3.358  1.00  0.00           H  
HETATM   23  H6  UNL     1      -0.531   2.496   2.697  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.704   0.948   3.673  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.725  -0.356  -2.137  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.686  -1.513  -0.782  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.462  -2.108  -2.462  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.059  -1.117  -1.936  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.230  -1.695  -3.256  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.689  -0.812  -3.415  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.685  -2.338  -2.494  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   21
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   22   23   24
CONECT    8    9   14
CONECT    9   10   10   11
CONECT   11   12   13   13
CONECT   12   25   26   27
CONECT   14   15   15   28
CONECT   15   16
CONECT   16   17
CONECT   17   29   30   31
END

HMDB0031771
     RDKit          3D
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.6191    1.3202    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    0.6165    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.3785    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.7902    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240    0.5114    0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    0.9329    1.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    1.6392    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.1795   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.4097   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.0219    0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.0992   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -1.2932   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261   -1.5684   -2.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -0.5813   -1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -0.3039   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.7208   -1.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -1.4262   -2.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    2.2358    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.5927    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    0.7023    2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417    1.3287    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.0061    3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.4962    2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041    0.9481    3.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -0.3559   -2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.5129   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4618   -2.1081   -2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -1.1166   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -1.6953   -3.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.8122   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849   -2.3376   -2.4937 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  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15  3  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄O₅

Average Molecular Weight

238.2366

Monoisotopic Molecular Weight

238.084123558

IUPAC Name

1-(2,4,5-trimethoxyphenyl)propane-1,2-dione

Traditional Name

1-(2,4,5-trimethoxyphenyl)propane-1,2-dione

CAS Registry Number

2020-84-0

SMILES

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

InChI Identifier

InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3

InChI Key

UUZQHDNTPXKEID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Anisole
Benzoyl
Phenol ether
Phenoxy compound
Aryl ketone
Methoxybenzene
Alkyl aryl ether
Alpha-diketone
Ketone
Ether
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031771)
Cytoplasm (HMDB: HMDB0031771)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031771)

Source

Endogenous

Endogenous (HMDB: HMDB0031771)

Plant

Plant (HMDB: HMDB0031771)

Exogenous

Food

Food (HMDB: HMDB0031771)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	129 - 130 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5303 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.35	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	16.89	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.2 m³·mol⁻¹	ChemAxon
Polarizability	23.83 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]+	156.141	31661259
DarkChem	[M-H]-	155.627	31661259
DeepCCS	[M+H]+	155.122	30932474
DeepCCS	[M-H]-	152.764	30932474
DeepCCS	[M-2H]-	186.289	30932474
DeepCCS	[M+Na]+	161.389	30932474
AllCCS	[M+H]+	152.7	32859911
AllCCS	[M+H-H2O]+	148.9	32859911
AllCCS	[M+NH4]+	156.3	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	154.9	32859911
AllCCS	[M+HCOO]-	155.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione	COC1=CC(OC)=C(OC)C=C1C(=O)C(C)=O	2579.2	Standard polar	33892256
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione	COC1=CC(OC)=C(OC)C=C1C(=O)C(C)=O	1820.6	Standard non polar	33892256
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione	COC1=CC(OC)=C(OC)C=C1C(=O)C(C)=O	1936.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione,1TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=CC(OC)=C(OC)C=C1OC	2003.2	Semi standard non polar	33892256
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione,1TMS,isomer #1	C=C(O[Si](C)(C)C)C(=O)C1=CC(OC)=C(OC)C=C1OC	1950.0	Standard non polar	33892256
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione,1TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=CC(OC)=C(OC)C=C1OC	2230.0	Semi standard non polar	33892256
1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione,1TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C(=O)C1=CC(OC)=C(OC)C=C1OC	2180.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ke-5910000000-27959c0c0254aa5b1751	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 10V, Positive-QTOF	splash10-0079-0090000000-ca69caf6e8950517fc1a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 20V, Positive-QTOF	splash10-0079-0190000000-4b1b307e12b13ea4bfbc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 40V, Positive-QTOF	splash10-0006-2930000000-4f90e826461afa3a45a8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 10V, Negative-QTOF	splash10-000i-0090000000-b5056d4d894d14717b6b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 20V, Negative-QTOF	splash10-000i-0690000000-9ad3791a50fc3982d106	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 40V, Negative-QTOF	splash10-0bvi-3910000000-cb2354acad1e06051c8f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 10V, Negative-QTOF	splash10-000j-0690000000-ffaeb5634551cc1edeba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 20V, Negative-QTOF	splash10-000i-0970000000-fd7aca4e809bcefea4d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 40V, Negative-QTOF	splash10-054p-9600000000-43e44b9c2f2191865502	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 10V, Positive-QTOF	splash10-000i-0090000000-06af7a7b4cfaef8ce230	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 20V, Positive-QTOF	splash10-0002-0920000000-69e67b91b6e79acba3ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione 40V, Positive-QTOF	splash10-0006-9510000000-a76550e24e54dfcd251b	2021-09-22	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008444

KNApSAcK ID

C00058004

Chemspider ID

24688363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15172937

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827811

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 1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione (HMDB0031771)

MOL for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

3D MOL for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

3D SDF for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

3D-SDF for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

PDB for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

3D PDB for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

SMILES for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

INCHI for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

Structure for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

3D Structure for HMDB0031771 (1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra