Showing metabocard for Acetophenone (MMDBc0033588)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:54:45 UTC
Update Date2024-09-27 21:47:50 UTC
Metabolite IDMMDBc0033588
Metabolite Identification
Common NameAcetophenone
DescriptionAcetophenone is the organic compound with the formula C6H5C(O)CH3. It is the simplest aromatic ketone. This colourless, viscous liquid is a precursor to useful resins and fragrances. Acetophenone is found in chicory. Acetophenone is a flavouring ingredient used in fruit flavours. Acetophenone is a raw material for the synthesis of some pharmaceuticals and is also listed as an approved excipient by the U.S. FDA. In a 1994 report released by five top cigarette companies in the U.S., acetophenone was listed as one of the 599 additives to cigarettes.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000559d0547f4a8>


  Mrv1652303202019002D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    2.4750    0.0000 O   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    0.8250    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
    0.7145   -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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000559d0547f4a8>

HMDB0033910
     RDKit          3D
Acetophenone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.6594    0.5281   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.5542   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -1.7422   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.3212    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.9697    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.1746    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    0.1158    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -1.1689    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.3632    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    0.9064    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    0.1589   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    1.3856   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.8293   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    2.2014    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    0.2730    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -1.9802    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -2.4131    0.0269 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  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for #<Metabolite:0x0000559d0547f4a8>


  Mrv1652303202019002D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    2.4750    0.0000 O   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    0.8250    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
    0.7145   -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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033588

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

> <INCHI_KEY>
KWOLFJPFCHCOCG-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.05282053698111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylethan-1-one

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.5308933346666667

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.099925039370238

> <JCHEM_PKA_STRONGEST_BASIC>
-7.3885191025078125

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.460800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000559d0547f4a8>

HMDB0033910
     RDKit          3D
Acetophenone
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.6594    0.5281   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.5542   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -1.7422   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.3212    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.9697    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.1746    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    0.1158    0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -1.1689    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -1.3632    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    0.9064    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    0.1589   -0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    1.3856   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    1.8293   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    2.2014    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    0.2730    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477   -1.9802    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -2.4131    0.0269 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  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for #<Metabolite:0x0000559d0547f4a8>

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   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       2.667   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for #<Metabolite:0x0000559d0547f4a8>

COMPND    HMDB0033910
HETATM    1  C1  UNL     1      -2.659   0.528  -0.054  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.666  -0.554  -0.027  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.073  -1.742  -0.027  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.231  -0.321   0.001  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.268   0.970   0.002  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.641   1.175   0.029  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.536   0.116   0.054  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.033  -1.169   0.053  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.661  -1.363   0.026  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.867   0.906   0.979  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.599   0.159  -0.516  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.330   1.386  -0.709  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.407   1.829  -0.017  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.009   2.201   0.029  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.606   0.273   0.075  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.748  -1.980   0.073  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.331  -2.413   0.027  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9   16
CONECT    9   17
END
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SMILES for #<Metabolite:0x0000559d0547f4a8>

CC(=O)C1=CC=CC=C1
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INCHI for #<Metabolite:0x0000559d0547f4a8>

InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
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Synonyms
ValueSource
1-PhenylethanoneChEBI
AcetylbenzeneChEBI
Benzoyl methideChEBI
Methyl phenyl ketoneChEBI
Phenyl methyl ketoneChEBI
1-Phenyl-1-ethanoneHMDB
1-Phenyl-ethanoneHMDB
1-Phenylethan-1-oneHMDB
1-Phenylethanone (acetophenone)HMDB
1-Phenylethanone, 9ciHMDB
AcetofenonHMDB
AcetophenonHMDB
Acetyl-benzeneHMDB
AcetylbenzolHMDB
alpha-AcetophenoneHMDB
BenzoylmethideHMDB
DymexHMDB
FEMA 2009HMDB
HypnonHMDB
HypnoneHMDB
Ketone, methyl phenylHMDB
Methyl phenyl-ketoneHMDB
MethylphenylketoneHMDB
Nchem.180-comp5HMDB
PhenylHMDB
PhenylethanoneHMDB
PhenylmethylketoneHMDB
Molecular FormulaC8H8O
Average Mass120.1485
Monoisotopic Mass120.057514878
IUPAC Name1-phenylethan-1-one
Traditional Nameacetophenone
CAS Registry Number98-86-2
SMILES
CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChI KeyKWOLFJPFCHCOCG-UHFFFAOYSA-N