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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:35:22 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035581

Secondary Accession Numbers

HMDB35581

Metabolite Identification

Common Name

1-Phenyl-1,3-hexadecanedione

Description

1-Phenyl-1,3-hexadecanedione 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. 1-Phenyl-1,3-hexadecanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-hexadecanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Phenyl-1,3-hexadecanedione.

Structure

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

HMDB0035581
     RDKit          3D
1-Phenyl-1,3-hexadecanedione
 58 58  0  0  0  0  0  0  0  0999 V2000
    9.3236   -0.6859    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8183   -0.3454   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -1.6042    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.7503   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770   -0.9257    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    0.5273    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.1866    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    0.6391    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    1.3141    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.6690    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.8194   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.1529   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.7280    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -0.0008   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -1.0961    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    0.6681   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -0.2320   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685   -1.0182   -2.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4190   -0.2050   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6037   -1.0279   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6904   -0.1773    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6372    0.6512    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5120    0.6253    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6218   -1.2615   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692    0.2561    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7995    0.0533   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -2.3900   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599   -1.8880    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6903    1.3041    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018    1.2743    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 58  1  0
M  END


  Mrv0541 05061308342D          

 24 24  0  0  0  0            999 V2000
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8618    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   10.7250    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
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  6  5  1  0  0  0  0
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 10  9  1  0  0  0  0
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 13 12  2  0  0  0  0
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 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035581

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)19-22(24)20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3

> <INCHI_KEY>
PYPCDBLMVZWDGV-UHFFFAOYSA-N

> <FORMULA>
C22H34O2

> <MOLECULAR_WEIGHT>
330.5042

> <EXACT_MASS>
330.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
42.09941445513658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylhexadecane-1,3-dione

> <ALOGPS_LOGP>
7.11

> <JCHEM_LOGP>
7.343538465333332

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926501526488792

> <JCHEM_PKA_STRONGEST_BASIC>
-7.232347331897381

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
101.59389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylhexadecane-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035581
     RDKit          3D
1-Phenyl-1,3-hexadecanedione
 58 58  0  0  0  0  0  0  0  0999 V2000
    9.3236   -0.6859    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8183   -0.3454   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -1.6042    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.7503   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770   -0.9257    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    0.5273    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.1866    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    0.6391    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    1.3141    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.6690    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6372    0.6512    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3855   -1.6920   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4314   -1.6816   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5755   -0.1601    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6903    1.3041    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018    1.2743    0.7244 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
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  9 10  1  0
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 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.671  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.009  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.009  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.676  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.674  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.342  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.007  17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.342  17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.341  18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.008  18.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      29.341  20.020   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      32.008  20.020   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    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   15                                                       
CONECT   12   13   14                                                       
CONECT   13   12   16                                                       
CONECT   14   12   17                                                       
CONECT   15   11   18                                                       
CONECT   16   13   20                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   21   22                                                       
CONECT   20   16   17   22                                                  
CONECT   21   18   19   23                                                  
CONECT   22   19   20   24                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0035581
HETATM    1  C1  UNL     1       9.324  -0.686   0.024  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.818  -0.345  -0.244  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.102  -1.604   0.024  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.668  -1.750  -0.171  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.677  -0.926   0.544  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.646   0.527   0.293  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.579   1.187   1.150  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.235   0.639   0.830  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.140   1.314   1.643  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.181   0.669   1.241  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.522   0.819  -0.192  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.816   0.153  -0.523  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.952   0.728   0.247  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.184  -0.001  -0.198  1.00  0.00           C  
HETATM   15  O1  UNL     1      -4.398  -1.096   0.235  1.00  0.00           O  
HETATM   16  C15 UNL     1      -5.088   0.668  -1.159  1.00  0.00           C  
HETATM   17  C16 UNL     1      -6.230  -0.232  -1.451  1.00  0.00           C  
HETATM   18  O2  UNL     1      -6.169  -1.018  -2.413  1.00  0.00           O  
HETATM   19  C17 UNL     1      -7.419  -0.205  -0.626  1.00  0.00           C  
HETATM   20  C18 UNL     1      -8.483  -1.047  -0.948  1.00  0.00           C  
HETATM   21  C19 UNL     1      -9.604  -1.028  -0.168  1.00  0.00           C  
HETATM   22  C20 UNL     1      -9.690  -0.177   0.941  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.637   0.651   1.253  1.00  0.00           C  
HETATM   24  C22 UNL     1      -7.512   0.625   0.462  1.00  0.00           C  
HETATM   25  H1  UNL     1       9.622  -1.262  -0.865  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.869   0.256   0.048  1.00  0.00           H  
HETATM   27  H3  UNL     1       9.333  -1.267   0.955  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.666   0.471   0.516  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.799   0.053  -1.254  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.602  -2.390  -0.648  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.360  -1.888   1.099  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.364  -1.760  -1.268  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.418  -2.837   0.115  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.630  -1.326   0.315  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.757  -1.097   1.645  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.338   0.639  -0.810  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.580   1.084   0.340  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.570   2.278   0.857  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.834   1.138   2.224  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.176  -0.439   1.166  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.093   0.677  -0.244  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.321   1.035   2.699  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.123   2.401   1.519  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.008   1.130   1.851  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.101  -0.405   1.554  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.237   0.394  -0.886  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.529   1.909  -0.425  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.038   0.345  -1.613  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.725  -0.950  -0.414  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.782   0.553   1.335  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.025   1.808  -0.003  1.00  0.00           H  
HETATM   52  H28 UNL     1      -5.480   1.629  -0.788  1.00  0.00           H  
HETATM   53  H29 UNL     1      -4.525   0.910  -2.105  1.00  0.00           H  
HETATM   54  H30 UNL     1      -8.385  -1.692  -1.810  1.00  0.00           H  
HETATM   55  H31 UNL     1     -10.431  -1.682  -0.416  1.00  0.00           H  
HETATM   56  H32 UNL     1     -10.575  -0.160   1.559  1.00  0.00           H  
HETATM   57  H33 UNL     1      -8.690   1.304   2.096  1.00  0.00           H  
HETATM   58  H34 UNL     1      -6.702   1.274   0.724  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   44   45
CONECT   11   12   46   47
CONECT   12   13   48   49
CONECT   13   14   50   51
CONECT   14   15   15   16
CONECT   16   17   52   53
CONECT   17   18   18   19
CONECT   19   20   20   24
CONECT   20   21   54
CONECT   21   22   22   55
CONECT   22   23   56
CONECT   23   24   24   57
CONECT   24   58
END

HMDB0035581
     RDKit          3D
1-Phenyl-1,3-hexadecanedione
 58 58  0  0  0  0  0  0  0  0999 V2000
    9.3236   -0.6859    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8183   -0.3454   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -1.6042    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675   -1.7503   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6770   -0.9257    0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463    0.5273    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.1866    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    0.6391    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    1.3141    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.6690    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.8194   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.1529   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9518    0.7280    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -0.0008   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -1.0961    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    0.6681   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303   -0.2320   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685   -1.0182   -2.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4190   -0.2050   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4828   -1.0470   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6037   -1.0279   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6904   -0.1773    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6372    0.6512    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5120    0.6253    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6218   -1.2615   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8692    0.2561    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3329   -1.2665    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660    0.4711    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    0.0533   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022   -2.3900   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599   -1.8880    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642   -1.7603   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -2.8372    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -1.3263    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7569   -1.0974    1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385    0.6388   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    1.0835    0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    2.2776    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    1.1384    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -0.4389    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.6767   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    1.0354    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.4011    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    1.1300    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.4046    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    0.3935   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.9095   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383    0.3451   -1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -0.9499   -0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    0.5532    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247    1.8078   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798    1.6293   -0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    0.9103   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3855   -1.6920   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4314   -1.6816   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5755   -0.1601    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6903    1.3041    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7018    1.2743    0.7244 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Benzoyl-2-pentadecanone	HMDB

Chemical Formula

C₂₂H₃₄O₂

Average Molecular Weight

330.5042

Monoisotopic Molecular Weight

330.255880332

IUPAC Name

1-phenylhexadecane-1,3-dione

Traditional Name

1-phenylhexadecane-1,3-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(23)19-22(24)20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3

InChI Key

PYPCDBLMVZWDGV-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
1,3-diketone
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035581)

Cellular substructure

Membrane (HMDB: HMDB0035581)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035581)

Source

Exogenous

Food

Food (HMDB: HMDB0035581)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035581)

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
Water Solubility	8.7e-05 g/L	ALOGPS
logP	7.11	ALOGPS
logP	7.34	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	101.59 m³·mol⁻¹	ChemAxon
Polarizability	42.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.953	30932474
DeepCCS	[M-H]-	187.425	30932474
DeepCCS	[M-2H]-	220.609	30932474
DeepCCS	[M+Na]+	196.296	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	188.2	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.4	32859911
AllCCS	[M-H]-	192.5	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	196.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-hexadecanedione	CCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3484.2	Standard polar	33892256
1-Phenyl-1,3-hexadecanedione	CCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	2604.7	Standard non polar	33892256
1-Phenyl-1,3-hexadecanedione	CCCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	2653.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-hexadecanedione,1TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2752.7	Semi standard non polar	33892256
1-Phenyl-1,3-hexadecanedione,1TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2672.2	Standard non polar	33892256
1-Phenyl-1,3-hexadecanedione,1TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2709.7	Semi standard non polar	33892256
1-Phenyl-1,3-hexadecanedione,1TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2638.9	Standard non polar	33892256
1-Phenyl-1,3-hexadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3020.3	Semi standard non polar	33892256
1-Phenyl-1,3-hexadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2889.5	Standard non polar	33892256
1-Phenyl-1,3-hexadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2931.7	Semi standard non polar	33892256
1-Phenyl-1,3-hexadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2871.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-hexadecanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-3920000000-0b0c4e6e75f1e1b90008	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-hexadecanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-hexadecanedione 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 - 1-Phenyl-1,3-hexadecanedione 10V, Positive-QTOF	splash10-053r-0629000000-304991f0feb03e293790	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 20V, Positive-QTOF	splash10-0a4i-1910000000-72665d4447aa4e40e072	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 40V, Positive-QTOF	splash10-0a4i-4910000000-a07151dc63a5cf0d625b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 10V, Negative-QTOF	splash10-004i-0119000000-ecf9c1f7b6da2200e93c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 20V, Negative-QTOF	splash10-004i-2948000000-216a7c75e9c91967a71b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 40V, Negative-QTOF	splash10-05r0-9731000000-0937a869ba0bb966cd1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 10V, Positive-QTOF	splash10-001i-0219000000-0b1b9313dfcf2e2f30c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 20V, Positive-QTOF	splash10-0a7j-5923000000-bc1b5c2b9e5d01790caa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 40V, Positive-QTOF	splash10-004i-9200000000-4761390620ee0ce6ddcc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 10V, Negative-QTOF	splash10-004i-0209000000-3294caad884f2c94409c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 20V, Negative-QTOF	splash10-00ou-7907000000-13fb186a835b8cfcc966	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-hexadecanedione 40V, Negative-QTOF	splash10-0fvl-9600000000-801b2a62bcccd02ee8e0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

FDB014273

KNApSAcK ID

Not Available

Chemspider ID

14481286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19900903

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1-Phenyl-1,3-hexadecanedione (HMDB0035581)

MOL for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

3D MOL for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

3D SDF for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

3D-SDF for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

PDB for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

3D PDB for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

SMILES for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

INCHI for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

Structure for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

3D Structure for HMDB0035581 (1-Phenyl-1,3-hexadecanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra