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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:33:41 UTC

Update Date

2023-02-21 17:23:38 UTC

HMDB ID

HMDB0033798

Secondary Accession Numbers

HMDB33798

Metabolite Identification

Common Name

3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone

Description

3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone, also known as phlorisovalerophenone, 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. 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone has been detected, but not quantified in, several different foods, such as wasabis (Wasabia japonica), pak choys (Brassica rapa var. chinensis), winter squashes (Cucurbita maxima), limes (Citrus aurantiifolia), and root vegetables. This could make 3-methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone.

Structure

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

HMDB0033798
     RDKit          3D
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.8963    1.1591    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -0.1540    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.0063   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -0.9703   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.2406    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -2.1199    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -0.5927    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.3581   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.7747   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    0.9238   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.5607   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398    1.1192   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.3947    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   -0.9535    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -1.9250    1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.9933    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    1.7086    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    1.7972   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -0.6905    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.1006    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    0.9845   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -0.7888   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.6085   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118   -1.9957   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.4700   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    1.6766   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.9667   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -0.7212    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -2.2303    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END


  Mrv0541 05061307222D          

 15 15  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    0.0000   -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    0.8250    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    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
    0.0000    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 O   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
    2.1434   -0.4125    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033798

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)C1=C(O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3

> <INCHI_KEY>
VSDWHZGJGWMIRN-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.215879069292477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
3.352320978

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.64723294174664

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.013646004107606

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6083827236638664

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
56.18000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033798
     RDKit          3D
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.8963    1.1591    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -0.1540    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.0063   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -0.9703   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.2406    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -2.1199    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -0.5927    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.3581   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.7747   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    0.9238   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.5607   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398    1.1192   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.3947    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   -0.9535    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -1.9250    1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.9933    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    1.7086    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    1.7972   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -0.6905    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.1006    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    0.9845   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -0.7888   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.6085   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118   -1.9957   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.4700   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    1.6766   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.9667   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -0.7212    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -2.2303    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 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  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   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   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       0.000   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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    6    8                                                       
CONECT    4    7    9                                                       
CONECT    5    7   10                                                       
CONECT    6    1    2    3                                                  
CONECT    7    4    5   12                                                  
CONECT    8    3   11   13                                                  
CONECT    9    4   11   14                                                  
CONECT   10    5   11   15                                                  
CONECT   11    8    9   10                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0033798
HETATM    1  C1  UNL     1      -1.896   1.159   0.867  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.549  -0.154   0.550  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.814  -0.006  -0.254  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.584  -0.970  -0.294  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.321  -1.241   0.356  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.352  -2.120   1.295  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.928  -0.593   0.011  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.112   0.358  -0.956  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.025   0.775  -1.697  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.367   0.924  -1.219  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.495   0.561  -0.523  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.740   1.119  -0.782  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.320  -0.395   0.452  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.094  -0.953   0.716  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.934  -1.925   1.711  1.00  0.00           O  
HETATM   16  H1  UNL     1      -0.861   0.993   1.175  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.439   1.709   1.684  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.918   1.797  -0.058  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.730  -0.691   1.517  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.727  -0.101   0.367  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.762   0.984  -0.788  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.875  -0.789  -1.060  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.586  -0.608  -1.316  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.112  -1.996  -0.375  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.120   1.470  -2.416  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.479   1.677  -1.995  1.00  0.00           H  
HETATM   27  H12 UNL     1       5.006   1.967  -0.260  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.173  -0.721   1.035  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.733  -2.230   2.255  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5    6    6    7
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   25
CONECT   10   11   11   26
CONECT   11   12   13
CONECT   12   27
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   29
END

HMDB0033798
     RDKit          3D
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone
 29 29  0  0  0  0  0  0  0  0999 V2000
   -1.8963    1.1591    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491   -0.1540    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -0.0063   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -0.9703   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207   -1.2406    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517   -2.1199    1.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -0.5927    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    0.3581   -0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.7747   -1.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    0.9238   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.5607   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398    1.1192   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -0.3947    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941   -0.9535    0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -1.9250    1.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.9933    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    1.7086    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176    1.7972   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299   -0.6905    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.1006    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624    0.9845   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -0.7888   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.6085   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118   -1.9957   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201    1.4700   -2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4786    1.6766   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.9667   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -0.7212    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -2.2303    2.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phlorisovalerophenone	ChEBI
3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one	Kegg
2',4',6'-Trihydroxy-3-methylbutyrophenone, 8ci	HMDB
2,4,6-Trihydroxyisovalerophenone	HMDB

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one

Traditional Name

3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one

CAS Registry Number

26103-97-9

SMILES

CC(C)CC(=O)C1=C(O)C=C(O)C=C1O

InChI Identifier

InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3

InChI Key

VSDWHZGJGWMIRN-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
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phloroglucinol derivative
Aryl alkyl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Polyol
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

butanone (CHEBI:15951 )
a secondary metabolite (3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033798)
Cytoplasm (HMDB: HMDB0033798)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033798)

Source

Exogenous

Exogenous (HMDB: HMDB0033798)

Food

Food (HMDB: HMDB0033798)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0033798)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033798)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	279.7 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	1.76 g/L	ALOGPS
logP	2.11	ALOGPS
logP	3.35	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.01	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.18 m³·mol⁻¹	ChemAxon
Polarizability	21.22 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]+	150.074	31661259
DarkChem	[M-H]-	148.979	31661259
DeepCCS	[M+H]+	152.794	30932474
DeepCCS	[M-H]-	150.147	30932474
DeepCCS	[M-2H]-	185.017	30932474
DeepCCS	[M+Na]+	161.013	30932474
AllCCS	[M+H]+	146.3	32859911
AllCCS	[M+H-H2O]+	142.3	32859911
AllCCS	[M+NH4]+	150.0	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	147.5	32859911
AllCCS	[M+Na-2H]-	148.0	32859911
AllCCS	[M+HCOO]-	148.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.55 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8228 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2056.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	340.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	126.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	194.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	645.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	611.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	937.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	432.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1410.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	399.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	444.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	220.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	151.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone	CC(C)CC(=O)C1=C(O)C=C(O)C=C1O	2654.5	Standard polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone	CC(C)CC(=O)C1=C(O)C=C(O)C=C1O	1764.1	Standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone	CC(C)CC(=O)C1=C(O)C=C(O)C=C1O	2099.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,1TMS,isomer #1	CC(C)CC(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C	1841.2	Semi standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,1TMS,isomer #2	CC(C)CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O	1832.3	Semi standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,2TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C=C(O)C=C1O[Si](C)(C)C	1876.1	Semi standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,2TMS,isomer #2	CC(C)CC(=O)C1=C(O)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	1842.9	Semi standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,3TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	1941.8	Semi standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,1TBDMS,isomer #1	CC(C)CC(=O)C1=C(O)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	2086.0	Semi standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,1TBDMS,isomer #2	CC(C)CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O	2083.1	Semi standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,2TBDMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C1O[Si](C)(C)C(C)(C)C	2359.0	Semi standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,2TBDMS,isomer #2	CC(C)CC(=O)C1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2329.2	Semi standard non polar	33892256
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone,3TBDMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2604.4	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-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-3900000000-8782ceb83df64880ef9a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone GC-MS (3 TMS) - 70eV, Positive	splash10-044i-9326500000-656817b218826d7617ac	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 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 - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone , positive-QTOF	splash10-0pb9-0900000000-acb41314f33574533a12	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 10V, Positive-QTOF	splash10-03di-1590000000-e4fbd3649b03ee2e383a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 20V, Positive-QTOF	splash10-0udi-3910000000-a840693f66d2858e9499	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 40V, Positive-QTOF	splash10-0udi-6900000000-a2865b99331b909bdc0f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 10V, Negative-QTOF	splash10-0a4i-0390000000-e1c8ca9cc7f1f6c473ba	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 20V, Negative-QTOF	splash10-056r-2930000000-097fce40bb9093ff6b8e	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 40V, Negative-QTOF	splash10-0059-7900000000-71672240b3fd39977ed9	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 10V, Negative-QTOF	splash10-0a4i-0190000000-e9d26e4f18bb8f0f2568	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 20V, Negative-QTOF	splash10-056r-1940000000-ff1d3754f5f342f97b60	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 40V, Negative-QTOF	splash10-00kf-9200000000-aeb1c0891012deb61e1b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 10V, Positive-QTOF	splash10-03dl-9270000000-4cd0f738797008f2393c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 20V, Positive-QTOF	splash10-0006-9100000000-c8d68a00086c688e1f78	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 40V, Positive-QTOF	splash10-0udi-6900000000-fca53d9c62f23df58689	2021-09-25	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441269

PDB ID

Not Available

ChEBI ID

15951

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1838451

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 3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone (HMDB0033798)

MOL for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

3D MOL for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

3D SDF for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

3D-SDF for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

PDB for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

3D PDB for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

SMILES for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

INCHI for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

Structure for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

3D Structure for HMDB0033798 (3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra