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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:35:15 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035579

Secondary Accession Numbers

HMDB35579

Metabolite Identification

Common Name

1-Phenyl-1,3-dodecanedione

Description

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

Structure

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

HMDB0035579
     RDKit          3D
1-Phenyl-1,3-dodecanedione
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.9715    1.6256   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003    0.3866   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -0.8037    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.3585    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.8904   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -1.0191   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    0.0774   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -0.4792   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.6529    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.0222    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -0.2477    2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.2611    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.7633    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6789    1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.6796    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -0.3160   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439   -0.4332   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    0.5146   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    1.5229    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    1.6097    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.3053    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    2.3240    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    2.2078   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    0.2125   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7273    0.6288   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -1.6321   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -0.5613    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -2.1919    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -0.6262    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -2.3704    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -2.8088   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -1.7047   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -0.6018   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701    0.6226   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.7830   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.0898   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.0283    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    1.3784    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.1399   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.2218   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.2676    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -1.0624   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -1.2235   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    0.4469   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142    2.2360    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    2.3803    1.4652 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
M  END


  Mrv0541 05061308342D          

 20 20  0  0  0  0            999 V2000
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    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
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035579

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-11-14-17(19)15-18(20)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3

> <INCHI_KEY>
DNOUOXHKVWWDSS-UHFFFAOYSA-N

> <FORMULA>
C18H26O2

> <MOLECULAR_WEIGHT>
274.3978

> <EXACT_MASS>
274.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.567462204840055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.565263805333333

> <ALOGPS_LOGS>
-5.67

> <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>
83.18989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035579
     RDKit          3D
1-Phenyl-1,3-dodecanedione
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.9715    1.6256   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003    0.3866   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -0.8037    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.3585    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.8904   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -1.0191   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    0.0774   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -0.4792   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.6529    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.0222    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -0.2477    2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.2611    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.7633    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6789    1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.6796    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -0.3160   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439   -0.4332   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    0.5146   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    1.5229    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    1.6097    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.3053    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    2.3240    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    2.2078   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    0.2125   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7273    0.6288   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -1.6321   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -0.5613    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -2.1919    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -0.6262    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -2.3704    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -2.8088   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -1.7047   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -0.6018   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701    0.6226   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.7830   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.0898   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.0283    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    1.3784    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.1399   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.2218   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.2676    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -1.0624   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -1.2235   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    0.4469   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142    2.2360    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    2.3803    1.4652 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  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  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.339  15.400   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.006  15.400   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   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   12                                                       
CONECT   10    8   13                                                       
CONECT   11    7   14                                                       
CONECT   12    9   16                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   17   18                                                       
CONECT   16   12   13   18                                                  
CONECT   17   14   15   19                                                  
CONECT   18   15   16   20                                                  
CONECT   19   17                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0035579
HETATM    1  C1  UNL     1      -4.971   1.626  -0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.600   0.387  -0.690  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.487  -0.804   0.170  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.186  -1.358   0.553  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.260  -1.890  -0.455  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.657  -1.019  -1.478  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.771   0.077  -0.971  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.590  -0.479  -0.195  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.302   0.653   0.300  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.421   0.022   1.048  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.207  -0.248   2.221  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.724  -0.261   0.398  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.704   0.763   0.865  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.347   1.679   1.662  1.00  0.00           O  
HETATM   15  C13 UNL     1       5.071   0.680   0.383  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.458  -0.316  -0.478  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.744  -0.433  -0.958  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.672   0.515  -0.534  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.285   1.523   0.336  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.988   1.610   0.797  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.355   1.305   0.758  1.00  0.00           H  
HETATM   22  H2  UNL     1      -5.731   2.324   0.297  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.390   2.208  -0.846  1.00  0.00           H  
HETATM   24  H4  UNL     1      -5.382   0.213  -1.754  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.727   0.629  -0.711  1.00  0.00           H  
HETATM   26  H6  UNL     1      -6.123  -1.632  -0.266  1.00  0.00           H  
HETATM   27  H7  UNL     1      -6.033  -0.561   1.134  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.411  -2.192   1.307  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.612  -0.626   1.196  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.382  -2.370   0.105  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.690  -2.809  -0.985  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.951  -1.705  -2.079  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.313  -0.602  -2.247  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.370   0.623  -1.838  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.312   0.783  -0.350  1.00  0.00           H  
HETATM   36  H16 UNL     1       0.025  -1.090  -0.867  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.976  -1.028   0.685  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.241   1.378   0.903  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.724   1.140  -0.609  1.00  0.00           H  
HETATM   40  H20 UNL     1       2.629  -0.222  -0.701  1.00  0.00           H  
HETATM   41  H21 UNL     1       3.104  -1.268   0.661  1.00  0.00           H  
HETATM   42  H22 UNL     1       4.729  -1.062  -0.812  1.00  0.00           H  
HETATM   43  H23 UNL     1       7.017  -1.224  -1.631  1.00  0.00           H  
HETATM   44  H24 UNL     1       8.676   0.447  -0.892  1.00  0.00           H  
HETATM   45  H25 UNL     1       8.014   2.236   0.645  1.00  0.00           H  
HETATM   46  H26 UNL     1       5.679   2.380   1.465  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   11   12
CONECT   12   13   40   41
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   46
END

HMDB0035579
     RDKit          3D
1-Phenyl-1,3-dodecanedione
 46 46  0  0  0  0  0  0  0  0999 V2000
   -4.9715    1.6256   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003    0.3866   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -0.8037    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857   -1.3585    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.8904   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -1.0191   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    0.0774   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -0.4792   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.6529    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    0.0222    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066   -0.2477    2.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.2611    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    0.7633    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6789    1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    0.6796    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -0.3160   -0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439   -0.4332   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6723    0.5146   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    1.5229    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875    1.6097    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.3053    0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    2.3240    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    2.2078   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    0.2125   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7273    0.6288   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229   -1.6321   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -0.5613    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -2.1919    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -0.6262    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -2.3704    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -2.8088   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -1.7047   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -0.6018   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701    0.6226   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    0.7830   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.0898   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.0283    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    1.3784    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.1399   -0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6293   -0.2218   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043   -1.2676    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -1.0624   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -1.2235   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    0.4469   -0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142    2.2360    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    2.3803    1.4652 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Benzoyl-2-undecanone	HMDB
1-Phenyldodecane-1,3-dione	HMDB

Chemical Formula

C₁₈H₂₆O₂

Average Molecular Weight

274.3978

Monoisotopic Molecular Weight

274.193280076

IUPAC Name

1-phenyldodecane-1,3-dione

Traditional Name

1-phenyldodecane-1,3-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H26O2/c1-2-3-4-5-6-7-11-14-17(19)15-18(20)16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3

InChI Key

DNOUOXHKVWWDSS-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: HMDB0035579)

Cellular substructure

Membrane (HMDB: HMDB0035579)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035579)

Source

Exogenous

Food

Food (HMDB: HMDB0035579)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0035579)

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	0.00058 g/L	ALOGPS
logP	5.49	ALOGPS
logP	5.57	ChemAxon
logS	-5.7	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	11	ChemAxon
Refractivity	83.19 m³·mol⁻¹	ChemAxon
Polarizability	33.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	174.69	30932474
DeepCCS	[M-H]-	172.333	30932474
DeepCCS	[M-2H]-	205.338	30932474
DeepCCS	[M+Na]+	181.47	30932474
AllCCS	[M+H]+	171.7	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	174.8	32859911
AllCCS	[M+Na]+	175.7	32859911
AllCCS	[M-H]-	176.4	32859911
AllCCS	[M+Na-2H]-	177.3	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-dodecanedione	CCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	3071.5	Standard polar	33892256
1-Phenyl-1,3-dodecanedione	CCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	2229.2	Standard non polar	33892256
1-Phenyl-1,3-dodecanedione	CCCCCCCCCC(=O)CC(=O)C1=CC=CC=C1	2211.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-1,3-dodecanedione,1TMS,isomer #1	CCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2345.6	Semi standard non polar	33892256
1-Phenyl-1,3-dodecanedione,1TMS,isomer #1	CCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2281.1	Standard non polar	33892256
1-Phenyl-1,3-dodecanedione,1TMS,isomer #2	CCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2299.0	Semi standard non polar	33892256
1-Phenyl-1,3-dodecanedione,1TMS,isomer #2	CCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C	2262.0	Standard non polar	33892256
1-Phenyl-1,3-dodecanedione,1TBDMS,isomer #1	CCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2596.5	Semi standard non polar	33892256
1-Phenyl-1,3-dodecanedione,1TBDMS,isomer #1	CCCCCCCCCC(=CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2498.3	Standard non polar	33892256
1-Phenyl-1,3-dodecanedione,1TBDMS,isomer #2	CCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2517.6	Semi standard non polar	33892256
1-Phenyl-1,3-dodecanedione,1TBDMS,isomer #2	CCCCCCCCC=C(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2502.4	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-dodecanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-052b-4900000000-39102cc6482f07bd680b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-1,3-dodecanedione 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-dodecanedione 10V, Positive-QTOF	splash10-0a6r-0790000000-3732f402c01843a74778	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 20V, Positive-QTOF	splash10-0a4i-1900000000-9947d9953104ef888651	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 40V, Positive-QTOF	splash10-0a4i-7900000000-9c67c73c2a2fd624e069	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 10V, Negative-QTOF	splash10-00di-0290000000-c4048ef07ade3fe850cb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 20V, Negative-QTOF	splash10-00xr-1950000000-16963a8293a5c8bc7eb4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 40V, Negative-QTOF	splash10-05r0-8910000000-e07d428bd03dacf5065b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 10V, Negative-QTOF	splash10-00di-0290000000-fbc530aaec307e776c76	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 20V, Negative-QTOF	splash10-00xr-4790000000-3ef8bbe83e6cebbd832a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 40V, Negative-QTOF	splash10-0f96-9500000000-85b27ff9fefe657b64fb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 10V, Positive-QTOF	splash10-004i-0390000000-e5835c306fdbd65888b5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 20V, Positive-QTOF	splash10-0a6s-5920000000-8b61416a997e8f76a899	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-1,3-dodecanedione 40V, Positive-QTOF	splash10-057l-9100000000-843c0213ae17674fa562	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

FDB014271

KNApSAcK ID

Not Available

Chemspider ID

8214596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10039032

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-dodecanedione (HMDB0035579)

MOL for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

3D MOL for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

3D SDF for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

3D-SDF for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

PDB for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

3D PDB for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

SMILES for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

INCHI for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

Structure for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

3D Structure for HMDB0035579 (1-Phenyl-1,3-dodecanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra