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Showing metabocard for 2-Methylacetophenone (HMDB0032386)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:49:32 UTC
Update Date2022-03-07 02:53:20 UTC
HMDB IDHMDB0032386
Secondary Accession Numbers
  • HMDB32386
Metabolite Identification
Common Name2-Methylacetophenone
Description2-Methylacetophenone, also known as 1-(O-tolyl)ethan-1-one or 2-acetyltoluene, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-Methylacetophenone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Methylacetophenone.
Structure
Data?1588864544
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032386 (2-Methylacetophenone)

  Mrv1652305072017132D          

 10 10  0  0  0  0            999 V2000
   -1.9975   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032386 (2-Methylacetophenone)

HMDB0032386
     RDKit          3D
2-Methylacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.6242   -0.8224    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    0.2332    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    1.4114    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -0.1446    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -1.4663    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -1.7963   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -0.8194   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    0.5042   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    0.8292   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    2.2472   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.4312   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.3982    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.5242    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -2.2196    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -2.8107   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -1.0751   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.2982   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    2.6212    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    2.8906   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    2.4728   -1.0638 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
  8  9  2  0
  9 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0032386 (2-Methylacetophenone)

  Mrv1652305072017132D          

 10 10  0  0  0  0            999 V2000
   -1.9975   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032386

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
YXWWHNCQZBVZPV-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.178

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.039300622822541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.0443147240000004

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.203515562862865

> <JCHEM_PKA_STRONGEST_BASIC>
-7.39569069765945

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanone, 1-(2-methylphenyl)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032386 (2-Methylacetophenone)

HMDB0032386
     RDKit          3D
2-Methylacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.6242   -0.8224    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    0.2332    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    1.4114    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321   -0.1446    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476   -1.4663    0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785   -1.7963   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4319   -0.8194   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390    0.5042   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    0.8292   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    2.2472   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.4312   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -0.3982    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.5242    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -2.2196    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -2.8107   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4596   -1.0751   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    1.2982   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    2.6212    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    2.8906   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    2.4728   -1.0638 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
  8  9  2  0
  9 10  1  0
  9  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0032386 (2-Methylacetophenone)

HEADER    PROTEIN                                 07-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAY-20         0                                  
HETATM    1  C   UNK     0      -3.729  -0.042   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.062   0.727   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.396  -0.043   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.396  -1.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.063  -2.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.729  -1.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.062   2.267   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.395   0.728   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.395   2.268   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.061  -0.042   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    2                                                            
CONECT    8    1   10    9                                                  
CONECT    9    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 HMDB0032386 (2-Methylacetophenone)

COMPND    HMDB0032386
HETATM    1  C1  UNL     1       2.624  -0.822   0.571  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.611   0.233   0.288  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.013   1.411   0.268  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.232  -0.145   0.053  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.148  -1.466   0.089  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.479  -1.796  -0.141  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.432  -0.819  -0.406  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.039   0.504  -0.440  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.695   0.829  -0.207  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.266   2.247  -0.241  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.857  -1.431  -0.330  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.564  -0.398   0.971  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.213  -1.524   1.335  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.602  -2.220   0.296  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.803  -2.811  -0.120  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.460  -1.075  -0.583  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.743   1.298  -0.641  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.089   2.621   0.746  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.176   2.891  -0.442  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.434   2.473  -1.064  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
CONECT   10   18   19   20
END
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SMILES for HMDB0032386 (2-Methylacetophenone)

CC(=O)C1=C(C)C=CC=C1
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INCHI for HMDB0032386 (2-Methylacetophenone)

InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O
Average Molecular Weight134.178
Monoisotopic Molecular Weight134.073164942
IUPAC Name1-(2-methylphenyl)ethan-1-one
Traditional Nameethanone, 1-(2-methylphenyl)-
CAS Registry Number577-16-2
SMILES
CC(=O)C1=C(C)C=CC=C1
InChI Identifier
InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3
InChI KeyYXWWHNCQZBVZPV-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
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point214.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1123 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.125 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009806
KNApSAcK IDC00051707
Chemspider ID21169901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11340
PDB IDNot Available
ChEBI ID145958
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1057601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.