Showing metabocard for 1-(3-Methylphenyl)-ethanone (MMDBc0017114)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 07:34:12 UTC
Update Date2024-10-17 03:09:47 UTC
Metabolite IDMMDBc0017114
Metabolite Identification
Common Name1-(3-Methylphenyl)-ethanone
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000562ee3f45908>


  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 #<Metabolite:0x0000562ee3f45908>

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 #<Metabolite:0x0000562ee3f45908>


  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>
MMDBc0017114

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x0000562ee3f45908>

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 #<Metabolite:0x0000562ee3f45908>

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 #<Metabolite:0x0000562ee3f45908>

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 #<Metabolite:0x0000562ee3f45908>

CC(=O)C1=CC=CC(C)=C1
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INCHI for #<Metabolite:0x0000562ee3f45908>

InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3
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SynonymsNot Available
Molecular FormulaC9H10O
Average Mass134.1751
Monoisotopic Mass134.073164942
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