Showing metabocard for 4-Methylacetophenone (MMDBc0033583)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:54:33 UTC
Update Date2024-09-29 03:56:39 UTC
Metabolite IDMMDBc0033583
Metabolite Identification
Common Name4-Methylacetophenone
Description4'-Methylacetophenone, also known as melilot or sweet clover, 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. 4'-Methylacetophenone is a sweet, acetophenone, and bitter almond tasting compound. 4'-Methylacetophenone has been detected, but not quantified, in several different foods, such as citrus, garden tomato, pepper (spice), garden tomato (var.), and milk and milk products. This could make 4'-methylacetophenone a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f47055f2000>


  Mrv1652303202019002D          

 10 10  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    2.4750    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
    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   -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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f47055f2000>

HMDB0032608
     RDKit          3D
4'-Methylacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2229    0.7443   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.3056   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.2466   -1.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -0.2690   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.7615    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    0.8345    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -0.1613    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -0.0557    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.2041   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -1.2325   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    0.3170    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.0527    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    1.6741   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    1.5650    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.6407    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    0.5300   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.4399    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -1.0842    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -1.9673   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -2.0334   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f47055f2000>


  Mrv1652303202019002D          

 10 10  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    2.4750    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
    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   -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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033583

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3

> <INCHI_KEY>
GNKZMNRKLCTJAY-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.245736080257778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.0443147240000004

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.24068782709233

> <JCHEM_PKA_STRONGEST_BASIC>
-7.379150115231225

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-methylacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f47055f2000>

HMDB0032608
     RDKit          3D
4'-Methylacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2229    0.7443   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.3056   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -1.2466   -1.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -0.2690   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3902    0.7615    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816    0.8345    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -0.1613    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599   -0.0557    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -1.2041   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534   -1.2325   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    0.3170    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.0527    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    1.6741   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    1.5650    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.6407    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    0.5300   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596    0.4399    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -1.0842    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661   -1.9673   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -2.0334   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

PDB for #<Metabolite:0x00007f47055f2000>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         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   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   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  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1    3    4                                                  
CONECT    8    2    9   10                                                  
CONECT    9    5    6    8                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for #<Metabolite:0x00007f47055f2000>

COMPND    HMDB0032608
HETATM    1  C1  UNL     1      -3.223   0.744  -0.041  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.347  -0.306  -0.572  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.810  -1.247  -1.247  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.919  -0.269  -0.320  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.390   0.762   0.422  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.982   0.834   0.688  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.810  -0.161   0.184  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.260  -0.056   0.484  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.301  -1.204  -0.563  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.053  -1.232  -0.797  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.262   0.317   0.034  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.965   1.053   0.993  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.230   1.674  -0.654  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.990   1.565   0.840  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.407   1.641   1.271  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.805   0.530  -0.287  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.460   0.440   1.453  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.679  -1.084   0.434  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.966  -1.967  -0.944  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.480  -2.033  -1.377  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    5   10
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8    9
CONECT    8   16   17   18
CONECT    9   10   10   19
CONECT   10   20
END
Download

SMILES for #<Metabolite:0x00007f47055f2000>

CC(=O)C1=CC=C(C)C=C1
Download

INCHI for #<Metabolite:0x00007f47055f2000>

InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
Download
Synonyms
ValueSource
1-P-TolylethanoneChEMBL, HMDB
(4-Methylphenyl) methyl ketoneHMDB
(4-Methylphenyl)ethanoneHMDB
1-(4-Methylphenyl)-ethanoneHMDB
1-(4-Methylphenyl)ethanoneHMDB
1-(4-Methylphenyl)ethanone, 9ciHMDB
1-Acetyl-4-methylbenzeneHMDB
1-Methyl-4-acetylbenzeneHMDB
4'-Methyl-acetophenoneHMDB
4-AcetyltolueneHMDB
4-MethylacetophenoneHMDB
4-Methylphenyl methyl ketoneHMDB
EsberivenHMDB
FEMA 2677HMDB
MelilotHMDB
MelilotalHMDB
Methyl P-tolyl ketoneHMDB
Nchem.328-comp4aHMDB
P-AcetotolueneHMDB
P-AcetyltolueneHMDB
P-Methyl acetophenoneHMDB
P-MethylacetophenoneHMDB
P-Tolyl methyl ketoneHMDB
Para-methyl-acetophenoneHMDB
Sweet cloverHMDB
Yellow melilotHMDB
Yellow sweet cloverHMDB
Molecular FormulaC9H10O
Average Mass134.1751
Monoisotopic Mass134.073164942
IUPAC Name1-(4-methylphenyl)ethan-1-one
Traditional NameP-methylacetophenone
CAS Registry Number122-00-9
SMILES
CC(=O)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
InChI KeyGNKZMNRKLCTJAY-UHFFFAOYSA-N