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Showing metabocard for 4'-Methylacetophenone (HMDB0032608)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:45 UTC
Update Date2023-02-21 17:22:28 UTC
HMDB IDHMDB0032608
Secondary Accession Numbers
  • HMDB32608
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
Data?1677000148
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032608 (4'-Methylacetophenone)

  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
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3D MOL for HMDB0032608 (4'-Methylacetophenone)

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
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3D SDF for HMDB0032608 (4'-Methylacetophenone)

  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>
HMDB0032608

> <DATABASE_NAME>
hmdb

> <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

$$$$
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3D-SDF for HMDB0032608 (4'-Methylacetophenone)

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
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PDB for HMDB0032608 (4'-Methylacetophenone)

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
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3D PDB for HMDB0032608 (4'-Methylacetophenone)

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
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SMILES for HMDB0032608 (4'-Methylacetophenone)

CC(=O)C1=CC=C(C)C=C1
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INCHI for HMDB0032608 (4'-Methylacetophenone)

InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
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
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Aryl alkyl ketone
  • Benzoyl
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point28 °CNot Available
Boiling Point222.00 to 226.00 °C. @ 756.00 mm HgThe Good Scents Company Information System
Water Solubility0.37 mg/mL at 15 °CNot Available
LogP2.10Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010549
KNApSAcK IDC00055681
Chemspider ID8186
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8500
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008191
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .