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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:16:09 UTC

Update Date

2022-03-07 03:18:00 UTC

HMDB ID

HMDB0094674

Secondary Accession Numbers

HMDB94674

Metabolite Identification

Common Name

N-Octyl phenyl ketone

Description

N-Octyl phenyl ketone is classified as a member of the alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. N-Octyl phenyl ketone is considered to be practically insoluble (in water) and relatively neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0094674
     RDKit          3D
N-Octyl phenyl ketone
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.4675   -0.9782   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.3611    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.8868   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   -0.0612    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    0.4231    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    0.5691   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0521   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.1162   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    0.6772   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    1.7682   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.0005    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -1.2022    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -1.8332    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -1.2978    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.0950    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.5339   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510   -1.0959   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.0741   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -1.8212    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736    1.1165   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    0.3101    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539    1.0102   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    1.9066    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.2178    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.0501    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.4240    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.3429    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.4116   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    1.3144   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    1.2231   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    2.0741   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.8332   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.0396    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -1.6441    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -2.7728    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -1.7950    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.3187    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    1.4800   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
M  END


  Mrv1652308011704162D          

 16 16  0  0  0  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094674

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

> <INCHI_KEY>
PFUPABFCHVRLLY-UHFFFAOYSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.843932440888672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylnonan-1-one

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.898841171666666

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.150484437750535

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4459889859820745

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.6937

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylnonan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0094674
     RDKit          3D
N-Octyl phenyl ketone
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.4675   -0.9782   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.3611    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.8868   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   -0.0612    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    0.4231    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    0.5691   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0521   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.1162   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    0.6772   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    1.7682   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.0005    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -1.2022    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -1.8332    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -1.2978    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.0950    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.5339   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510   -1.0959   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.0741   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -1.8212    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736    1.1165   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    0.3101    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539    1.0102   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    1.9066    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.2178    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.0501    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.4240    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.3429    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.4116   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    1.3144   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    1.2231   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    2.0741   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.8332   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.0396    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -1.6441    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -2.7728    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -1.7950    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.3187    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    1.4800   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
M  END

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   12                                                       
CONECT   10    6   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   14                                                       
CONECT   13   10   15                                                       
CONECT   14   11   12   15                                                  
CONECT   15   13   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0094674
HETATM    1  C1  UNL     1      -5.467  -0.978  -0.625  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.319   0.361   0.022  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.880   0.887  -0.118  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.924  -0.061   0.534  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.524   0.423   0.441  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.085   0.569  -0.977  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.330   1.052  -1.046  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.306   0.116  -0.388  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.665   0.677  -0.526  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.814   1.768  -1.123  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.852   0.001   0.012  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.737  -1.202   0.677  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.873  -1.833   1.183  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.136  -1.298   1.047  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.242  -0.095   0.381  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.115   0.534  -0.123  1.00  0.00           C  
HETATM   17  H1  UNL     1      -6.551  -1.096  -0.917  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.886  -1.074  -1.561  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.259  -1.821   0.073  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.974   1.117  -0.467  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.531   0.310   1.103  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.654   1.010  -1.218  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.856   1.907   0.312  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.254  -0.218   1.598  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.018  -1.050   0.035  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.381   1.424   0.933  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.896  -0.343   0.986  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.156  -0.412  -1.502  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.739   1.314  -1.484  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.591   1.223  -2.126  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.365   2.074  -0.596  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.284  -0.833  -0.966  1.00  0.00           H  
HETATM   33  H17 UNL     1       1.035  -0.040   0.677  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.756  -1.644   0.798  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.792  -2.773   1.704  1.00  0.00           H  
HETATM   36  H20 UNL     1       7.016  -1.795   1.444  1.00  0.00           H  
HETATM   37  H21 UNL     1       7.240   0.319   0.279  1.00  0.00           H  
HETATM   38  H22 UNL     1       5.206   1.480  -0.645  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   38
END

HMDB0094674
     RDKit          3D
N-Octyl phenyl ketone
 38 38  0  0  0  0  0  0  0  0999 V2000
   -5.4675   -0.9782   -0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185    0.3611    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    0.8868   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242   -0.0612    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    0.4231    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    0.5691   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0521   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.1162   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    0.6772   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138    1.7682   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    0.0005    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -1.2022    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8727   -1.8332    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1355   -1.2978    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.0950    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.5339   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5510   -1.0959   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -1.0741   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -1.8212    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736    1.1165   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    0.3101    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6539    1.0102   -1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    1.9066    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -0.2178    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -1.0501    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    1.4240    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.3429    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.4116   -1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    1.3144   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    1.2231   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    2.0741   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.8332   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.0396    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564   -1.6441    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -2.7728    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -1.7950    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400    0.3187    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    1.4800   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O

Average Molecular Weight

218.34

Monoisotopic Molecular Weight

218.167065328

IUPAC Name

1-phenylnonan-1-one

Traditional Name

1-phenylnonan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H22O/c1-2-3-4-5-6-10-13-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3

InChI Key

PFUPABFCHVRLLY-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 24922509)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.99	ALOGPS
logP	4.9	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	17.15	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.69 m³·mol⁻¹	ChemAxon
Polarizability	27.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.175	31661259
DarkChem	[M-H]-	155.004	31661259
DeepCCS	[M+H]+	158.953	30932474
DeepCCS	[M-H]-	155.067	30932474
DeepCCS	[M-2H]-	192.503	30932474
DeepCCS	[M+Na]+	168.167	30932474
AllCCS	[M+H]+	155.0	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	158.6	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	161.5	32859911
AllCCS	[M+Na-2H]-	162.4	32859911
AllCCS	[M+HCOO]-	163.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Octyl phenyl ketone	CCCCCCCCC(=O)C1=CC=CC=C1	2357.2	Standard polar	33892256
N-Octyl phenyl ketone	CCCCCCCCC(=O)C1=CC=CC=C1	1750.3	Standard non polar	33892256
N-Octyl phenyl ketone	CCCCCCCCC(=O)C1=CC=CC=C1	1775.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octyl phenyl ketone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5900000000-a2a6290d97ddc7592fc9	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octyl phenyl ketone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Octyl phenyl ketone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 10V, Negative-QTOF	splash10-014i-0090000000-9bd98867cac9dd9ea347	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 20V, Negative-QTOF	splash10-014i-1390000000-b1a33534e6c06237f02c	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 40V, Negative-QTOF	splash10-00or-9700000000-b649634740aac25d5317	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 10V, Positive-QTOF	splash10-014i-0190000000-d20f299e2725826d99aa	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 20V, Positive-QTOF	splash10-0a4i-5920000000-8618e7faf62cb0de243f	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 40V, Positive-QTOF	splash10-0a4l-9200000000-b43bd850f9f7904a63a4	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 10V, Negative-QTOF	splash10-014i-0090000000-868e2fb00a2cfbf6c529	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 20V, Negative-QTOF	splash10-014i-6890000000-4e93ede74700af373143	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 40V, Negative-QTOF	splash10-004i-9300000000-5055199b70c9ee541dbc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 10V, Positive-QTOF	splash10-014i-1190000000-83e948f203bd9a371dbe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 20V, Positive-QTOF	splash10-0aor-9520000000-39d7c3f6df6b727b20e9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Octyl phenyl ketone 40V, Positive-QTOF	splash10-004i-9100000000-770945b4b7d1c0455987	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

80108

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-Octyl phenyl ketone (HMDB0094674)

MOL for HMDB0094674 (N-Octyl phenyl ketone)

3D MOL for HMDB0094674 (N-Octyl phenyl ketone)

3D SDF for HMDB0094674 (N-Octyl phenyl ketone)

3D-SDF for HMDB0094674 (N-Octyl phenyl ketone)

PDB for HMDB0094674 (N-Octyl phenyl ketone)

3D PDB for HMDB0094674 (N-Octyl phenyl ketone)

SMILES for HMDB0094674 (N-Octyl phenyl ketone)

INCHI for HMDB0094674 (N-Octyl phenyl ketone)

Structure for HMDB0094674 (N-Octyl phenyl ketone)

3D Structure for HMDB0094674 (N-Octyl phenyl ketone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra