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Showing metabocard for m-Methylacetophenone (HMDB0059895)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:35:28 UTC
Update Date2023-02-21 17:29:35 UTC
HMDB IDHMDB0059895
Secondary Accession Numbers
  • HMDB59895
Metabolite Identification
Common Namem-Methylacetophenone
Descriptionm-Methylacetophenone 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. m-Methylacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing the acetophenone structure.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059895 (m-Methylacetophenone)

  Mrv1652303202019002D          

 10 10  0  0  0  0            999 V2000
    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    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
    0.7145   -0.4125    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    1.2375    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  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 HMDB0059895 (m-Methylacetophenone)

HMDB0059895
     RDKit          3D
m-Methylacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7456   -1.0975    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    0.2504   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.1735   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    0.5504   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    1.7999   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.0504   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    1.0328   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -0.2254    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -1.3648    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.4564    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029   -1.0315    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -1.4573    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.8397   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    2.6351   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    3.0541   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    1.2199   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -0.9916    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.7026   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -2.1629    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.4369    0.3329 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  1  0
  8 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
  7 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for HMDB0059895 (m-Methylacetophenone)

  Mrv1652303202019002D          

 10 10  0  0  0  0            999 V2000
    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    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
    0.7145   -0.4125    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    1.2375    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  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>
HMDB0059895

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
FSPSELPMWGWDRY-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.172526491059802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.08

> <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>
16.125418670351625

> <JCHEM_PKA_STRONGEST_BASIC>
-7.389900769337968

> <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>
M-methylacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059895 (m-Methylacetophenone)

HMDB0059895
     RDKit          3D
m-Methylacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7456   -1.0975    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    0.2504   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    1.1735   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141    0.5504   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    1.7999   -0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412    2.0504   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317    1.0328   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -0.2254    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595   -1.3648    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.4564    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029   -1.0315    0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -1.4573    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -1.8397   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080    2.6351   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    3.0541   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9963    1.2199   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -0.9916    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.7026   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -2.1629    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -1.4369    0.3329 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  1  0
  8 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
  7 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0059895 (m-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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    9                                                       
CONECT    6    7    9                                                       
CONECT    7    1    4    6                                                  
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 HMDB0059895 (m-Methylacetophenone)

COMPND    HMDB0059895
HETATM    1  C1  UNL     1       2.746  -1.097   0.238  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.230   0.250  -0.084  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.046   1.174  -0.311  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.814   0.550  -0.149  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.324   1.800  -0.448  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.041   2.050  -0.501  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.932   1.033  -0.251  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.461  -0.225   0.050  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.359  -1.365   0.330  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.086  -0.456   0.099  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.803  -1.032   0.550  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.175  -1.457   1.143  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.556  -1.840  -0.544  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.008   2.635  -0.653  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.385   3.054  -0.741  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.996   1.220  -0.290  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.152  -0.992   1.013  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.766  -1.703  -0.650  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.819  -2.163   0.866  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.297  -1.437   0.333  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   16
CONECT    8    9   10   10
CONECT    9   17   18   19
CONECT   10   20
END
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SMILES for HMDB0059895 (m-Methylacetophenone)

CC(=O)C1=CC=CC(C)=C1
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INCHI for HMDB0059895 (m-Methylacetophenone)

InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name1-(3-methylphenyl)ethan-1-one
Traditional NameM-methylacetophenone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC=CC(C)=C1
InChI Identifier
InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
InChI KeyFSPSELPMWGWDRY-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 effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11455
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available