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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:35:19 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035580

Secondary Accession Numbers

HMDB35580

Metabolite Identification

Common Name

1-Phenyl-1,3-pentadecanedione

Description

1-Phenyl-1,3-pentadecanedione 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-pentadecanedione has been detected, but not quantified in, fats and oils. This could make 1-phenyl-1,3-pentadecanedione 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-pentadecanedione.

Structure

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

HMDB0035580
     RDKit          3D
1-Phenyl-1,3-pentadecanedione
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.7158    0.5233    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798   -0.4438   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.9187   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.2906   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -0.0945   -2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.7805   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    0.0852   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.6660    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -1.0809   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1238   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.0692    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.4399    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.0033    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.1907   -0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -0.7322    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497   -1.0948    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -2.2136    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.1633    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    1.0701    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1457    1.9267    1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3032    1.5675    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3363    0.3295    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496   -0.5114    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    0.1333    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    1.5139    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071    0.5353    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -1.3429   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -0.0047   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -1.3643   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -1.6385   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    1.0374   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    0.7772   -2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -0.7778   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2731   -1.7450   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4366   -0.0776    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2819   -0.2288   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.4495    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    1.9908   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    1.2290    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -0.4313    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.6585    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2408    0.0398   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2571   -1.5013    0.0538 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
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 23 18  1  0
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 15 49  1  0
 15 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
M  END


  Mrv0541 05061308342D          

 23 23  0  0  0  0            999 V2000
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035580

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-20(22)18-21(23)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3

> <INCHI_KEY>
LRUAQNOCINSQGB-UHFFFAOYSA-N

> <FORMULA>
C21H32O2

> <MOLECULAR_WEIGHT>
316.4776

> <EXACT_MASS>
316.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94807388873164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
6.898969800333333

> <ALOGPS_LOGS>
-6.38

> <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>
96.99289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035580
     RDKit          3D
1-Phenyl-1,3-pentadecanedione
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.7158    0.5233    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798   -0.4438   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.9187   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.2906   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -0.0945   -2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.7805   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    0.0852   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.6660    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -1.0809   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1238   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.0692    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.4399    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.0033    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.1907   -0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -0.7322    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497   -1.0948    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -2.2136    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.1633    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    1.0701    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3032    1.5675    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3363    0.3295    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496   -0.5114    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    0.1333    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    1.5139    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6200   -1.3429   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1593    2.2335    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2408    0.0398   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2571   -1.5013    0.0538 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
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 19 20  1  0
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 23 18  1  0
  1 24  1  0
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  3 29  1  0
  3 30  1  0
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  5 33  1  0
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  6 35  1  0
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  7 37  1  0
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  8 39  1  0
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 10 43  1  0
 10 44  1  0
 11 45  1  0
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 12 48  1  0
 15 49  1  0
 15 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  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       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007  16.170   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.340  17.710   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      28.007  17.710   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   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   12   19                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   20   21                                                       
CONECT   19   15   16   21                                                  
CONECT   20   17   18   22                                                  
CONECT   21   18   19   23                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0035580
HETATM    1  C1  UNL     1       6.716   0.523   0.437  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.080  -0.444  -0.657  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.784  -0.919  -1.338  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.091   0.291  -1.901  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.818  -0.094  -2.598  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.895  -0.781  -1.623  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.538   0.085  -0.443  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.635  -0.666   0.488  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.369  -1.081  -0.187  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.360   0.124  -0.712  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.678   1.069   0.391  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.521   0.440   1.444  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.829   0.003   0.909  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.222   0.191  -0.223  1.00  0.00           O  
HETATM   15  C14 UNL     1      -3.706  -0.732   1.903  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.950  -1.095   1.193  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.991  -2.214   0.620  1.00  0.00           O  
HETATM   18  C16 UNL     1      -6.063  -0.163   1.180  1.00  0.00           C  
HETATM   19  C17 UNL     1      -6.038   1.070   1.779  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.146   1.927   1.735  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.303   1.568   1.090  1.00  0.00           C  
HETATM   22  C20 UNL     1      -8.336   0.330   0.486  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.250  -0.511   0.529  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.764   0.133   0.902  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.518   1.514   0.014  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.507   0.535   1.229  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.620  -1.343  -0.281  1.00  0.00           H  
HETATM   28  H5  UNL     1       7.729  -0.005  -1.436  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.114  -1.364  -0.563  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.093  -1.639  -2.110  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.843   1.037  -1.120  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.743   0.777  -2.691  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.037  -0.778  -3.438  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.289   0.815  -2.960  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.273  -1.745  -1.239  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.951  -1.076  -2.192  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.489   0.269   0.128  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.094   1.069  -0.742  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.199  -1.609   0.807  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.437  -0.078   1.420  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.275  -1.663   0.529  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.542  -1.770  -1.053  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.311   0.609  -1.486  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.282  -0.229  -1.226  1.00  0.00           H  
HETATM   45  H22 UNL     1       0.271   1.450   0.876  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.171   1.991  -0.027  1.00  0.00           H  
HETATM   47  H24 UNL     1      -1.667   1.229   2.245  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.003  -0.431   1.915  1.00  0.00           H  
HETATM   49  H26 UNL     1      -3.184  -1.658   2.243  1.00  0.00           H  
HETATM   50  H27 UNL     1      -3.846  -0.038   2.751  1.00  0.00           H  
HETATM   51  H28 UNL     1      -5.158   1.399   2.293  1.00  0.00           H  
HETATM   52  H29 UNL     1      -7.115   2.907   2.215  1.00  0.00           H  
HETATM   53  H30 UNL     1      -9.159   2.233   1.058  1.00  0.00           H  
HETATM   54  H31 UNL     1      -9.241   0.040  -0.023  1.00  0.00           H  
HETATM   55  H32 UNL     1      -7.257  -1.501   0.054  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13   47   48
CONECT   13   14   14   15
CONECT   15   16   49   50
CONECT   16   17   17   18
CONECT   18   19   19   23
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   55
END

HMDB0035580
     RDKit          3D
1-Phenyl-1,3-pentadecanedione
 55 55  0  0  0  0  0  0  0  0999 V2000
    6.7158    0.5233    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798   -0.4438   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840   -0.9187   -1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    0.2906   -1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -0.0945   -2.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.7805   -1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    0.0852   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.6660    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -1.0809   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1238   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    1.0692    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    0.4399    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    0.0033    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    0.1907   -0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -0.7322    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9497   -1.0948    1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -2.2136    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630   -0.1633    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    1.0701    1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1457    1.9267    1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3032    1.5675    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3363    0.3295    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496   -0.5114    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    0.1333    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178    1.5139    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5071    0.5353    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -1.3429   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7288   -0.0047   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1141   -1.3643   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0930   -1.6385   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8432    1.0374   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    0.7772   -2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0371   -0.7778   -3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.8152   -2.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731   -1.7450   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511   -1.0764   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    0.2689    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    1.0687   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -1.6089    0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.0776    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.6631    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.7703   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    0.6087   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -0.2288   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    1.4495    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    1.9908   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668    1.2290    2.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -0.4313    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.6585    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464   -0.0377    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    1.3991    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1147    2.9067    2.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1593    2.2335    1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2408    0.0398   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2571   -1.5013    0.0538 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 15 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Benzoyl-2-tetradecanone	HMDB

Chemical Formula

C₂₁H₃₂O₂

Average Molecular Weight

316.4776

Monoisotopic Molecular Weight

316.240230268

IUPAC Name

1-phenylpentadecane-1,3-dione

Traditional Name

1-phenylpentadecane-1,3-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-20(22)18-21(23)19-15-12-11-13-16-19/h11-13,15-16H,2-10,14,17-18H2,1H3

InChI Key

LRUAQNOCINSQGB-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: HMDB0035580)

Cellular substructure

Membrane (HMDB: HMDB0035580)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035580)

Source

Exogenous

Food

Food (HMDB: HMDB0035580)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035580)

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	0.00013 g/L	ALOGPS
logP	6.81	ALOGPS
logP	6.9	ChemAxon
logS	-6.4	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	14	ChemAxon
Refractivity	96.99 m³·mol⁻¹	ChemAxon
Polarizability	39.95 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]+	186.595	30932474
DeepCCS	[M-H]-	184.171	30932474
DeepCCS	[M-2H]-	217.251	30932474
DeepCCS	[M+Na]+	192.938	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	188.9	32859911
AllCCS	[M+Na]+	189.7	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-pentadecanedione	CCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3382.7	Standard polar	33892256
1-Phenyl-1,3-pentadecanedione	CCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	2506.8	Standard non polar	33892256
1-Phenyl-1,3-pentadecanedione	CCCCCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	2544.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-pentadecanedione,1TMS,isomer #1	CCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2650.7	Semi standard non polar	33892256
1-Phenyl-1,3-pentadecanedione,1TMS,isomer #1	CCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2575.0	Standard non polar	33892256
1-Phenyl-1,3-pentadecanedione,1TMS,isomer #2	CCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2606.3	Semi standard non polar	33892256
1-Phenyl-1,3-pentadecanedione,1TMS,isomer #2	CCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2545.4	Standard non polar	33892256
1-Phenyl-1,3-pentadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2913.3	Semi standard non polar	33892256
1-Phenyl-1,3-pentadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2793.0	Standard non polar	33892256
1-Phenyl-1,3-pentadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2826.3	Semi standard non polar	33892256
1-Phenyl-1,3-pentadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2779.8	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-pentadecanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3910000000-bc62efac37c91e6bce70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-pentadecanedione 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-pentadecanedione 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-pentadecanedione 10V, Positive-QTOF	splash10-066r-0947000000-97f932c0da210a025a1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 20V, Positive-QTOF	splash10-0a4i-1900000000-0b7acee79d3e0f634991	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 40V, Positive-QTOF	splash10-0a4i-5900000000-749e1917b991138b9aba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 10V, Negative-QTOF	splash10-014i-0119000000-59f87798ef47a7461df1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 20V, Negative-QTOF	splash10-014i-1936000000-31320d712ef7327db2c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 40V, Negative-QTOF	splash10-05r0-8930000000-6345410eb0ccf0202f58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 10V, Negative-QTOF	splash10-014i-0209000000-c73358f11742f93418f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 20V, Negative-QTOF	splash10-014i-7906000000-37b95972eac056dfc875	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 40V, Negative-QTOF	splash10-0fvl-9600000000-e6ccd1c647c093556465	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 10V, Positive-QTOF	splash10-014i-0219000000-765ffde3a773dcf6eb62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 20V, Positive-QTOF	splash10-0691-3911000000-701137b6d99940c7ad13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-pentadecanedione 40V, Positive-QTOF	splash10-004i-9200000000-d6d4ab00c59f1fe5ee3f	2021-09-22	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

FDB014272

KNApSAcK ID

Not Available

Chemspider ID

14602060

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23036634

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-pentadecanedione (HMDB0035580)

MOL for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

3D MOL for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

3D SDF for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

3D-SDF for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

PDB for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

3D PDB for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

SMILES for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

INCHI for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

Structure for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

3D Structure for HMDB0035580 (1-Phenyl-1,3-pentadecanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra