Showing metabocard for P-Ethylacetophenone (MMDBc0047737)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:20 UTC
Update Date2024-10-15 21:17:27 UTC
Metabolite IDMMDBc0047737
Metabolite Identification
Common NameP-Ethylacetophenone
Descriptionp-Ethylacetophenone 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. p-Ethylacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, p-Ethylacetophenone has been detected, but not quantified in, tea. This could make p-ethylacetophenone a potential biomarker for the consumption of these foods. These are organic compounds containing the acetophenone structure.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923d921748>


  Mrv0541 02241221152D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923d921748>

HMDB0059845
     RDKit          3D
p-Ethylacetophenone
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.4207    0.0235    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    0.5800   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    0.2450   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    1.0636    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    0.7484    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.4104   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.7564   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    0.1079    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -1.8174   -1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -1.2221   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.9034   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -1.0320    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    0.1460    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.6097    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.6819   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.2205   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    1.9664    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    1.4021    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    0.9918   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -0.4505    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    0.5042    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -2.1346   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.5641   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f923d921748>


  Mrv0541 02241221152D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   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    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047737

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=CC=C(C=C1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3

> <INCHI_KEY>
NODGRWCMFMEGJH-UHFFFAOYSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.2017

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.21579499287232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-ethylphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.488883389

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.228276823325814

> <JCHEM_PKA_STRONGEST_BASIC>
-7.37987933284632

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.103

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethylacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f923d921748>

HMDB0059845
     RDKit          3D
p-Ethylacetophenone
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.4207    0.0235    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    0.5800   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045    0.2450   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3408    1.0636    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    0.7484    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -0.4104   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -0.7564   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016    0.1079    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -1.8174   -1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749   -1.2221   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8479   -0.9034   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141   -1.0320    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    0.1460    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.6097    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.6819   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    0.2205   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    1.9664    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    1.4021    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    0.9918   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300   -0.4505    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    0.5042    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -2.1346   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.5641   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
M  END
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PDB for #<Metabolite:0x00007f923d921748>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   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  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for #<Metabolite:0x00007f923d921748>

COMPND    HMDB0059845
HETATM    1  C1  UNL     1       3.421   0.023   1.040  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.750   0.580  -0.187  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.304   0.245  -0.253  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.341   1.064   0.300  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.000   0.748   0.236  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.446  -0.410  -0.389  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.855  -0.756  -0.465  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.902   0.108   0.122  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.182  -1.817  -1.044  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.475  -1.222  -0.938  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.848  -0.903  -0.871  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.714  -1.032   0.944  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.813   0.146   1.934  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.355   0.610   1.192  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.889   1.682  -0.161  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.210   0.221  -1.114  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.679   1.966   0.787  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.749   1.402   0.675  1.00  0.00           H  
HETATM   19  H8  UNL     1      -4.087   0.992  -0.523  1.00  0.00           H  
HETATM   20  H9  UNL     1      -4.830  -0.450   0.360  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.531   0.504   1.097  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.846  -2.135  -1.429  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.578  -1.564  -1.313  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4   11
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   10
CONECT    7    8    9    9
CONECT    8   19   20   21
CONECT   10   11   11   22
CONECT   11   23
END
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SMILES for #<Metabolite:0x00007f923d921748>

CCC1=CC=C(C=C1)C(C)=O
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INCHI for #<Metabolite:0x00007f923d921748>

InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3
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Synonyms
ValueSource
1-(4-Ethylphenyl)ethanoneHMDB
Molecular FormulaC10H12O
Average Mass148.2017
Monoisotopic Mass148.088815006
IUPAC Name1-(4-ethylphenyl)ethan-1-one
Traditional Name4-ethylacetophenone
CAS Registry NumberNot Available
SMILES
CCC1=CC=C(C=C1)C(C)=O
InChI Identifier
InChI=1S/C10H12O/c1-3-9-4-6-10(7-5-9)8(2)11/h4-7H,3H2,1-2H3
InChI KeyNODGRWCMFMEGJH-UHFFFAOYSA-N