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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:24:35 UTC

Update Date

2021-09-26 22:51:51 UTC

HMDB ID

HMDB0244235

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,4-Pentadien-3-one, 1,5-diphenyl-

Description

1,4-Pentadien-3-one, 1,5-diphenyl-, also known as dibenzylidene acetone, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on 1,4-Pentadien-3-one, 1,5-diphenyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-pentadien-3-one, 1,5-diphenyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Pentadien-3-one, 1,5-diphenyl- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244235
     RDKit          3D
1,4-Pentadien-3-one, 1,5-diphenyl-
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.2553   -3.1141   -0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -1.8941   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.9963   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -1.4102    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -0.5591    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -1.1062    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -0.3591    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    0.9778    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854    1.5620    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.7821    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.4364   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.1991   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.2542   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -0.5647   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -0.0685   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.2620   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.0938   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    1.5986   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.0569    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.4706   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533   -2.1700    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -0.7878    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757    1.6072    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348    2.6216    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    1.2781    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -2.1862   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    0.5313   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -1.6223   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.7416   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    1.6497   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    3.1464   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    2.2646   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  5  1  0
 18 13  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END


  Mrv1533004241523312D          

 18 19  0  0  0  0            999 V2000
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244235

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(C=CC1=CC=CC=C1)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H

> <INCHI_KEY>
WMKGGPCROCCUDY-UHFFFAOYSA-N

> <FORMULA>
C17H14O

> <MOLECULAR_WEIGHT>
234.298

> <EXACT_MASS>
234.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.36173931283428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-diphenylpenta-1,4-dien-3-one

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.825143756999999

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.728637343019579

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
77.02720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenzylideneacetone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244235
     RDKit          3D
1,4-Pentadien-3-one, 1,5-diphenyl-
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.2553   -3.1141   -0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -1.8941   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.9963   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -1.4102    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -0.5591    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -1.1062    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -0.3591    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    0.9778    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854    1.5620    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.7821    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.4364   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.1991   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.2542   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -0.5647   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -0.0685   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.2620   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.0938   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    1.5986   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.0569    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.4706   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533   -2.1700    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -0.7878    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757    1.6072    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348    2.6216    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    1.2781    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -2.1862   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    0.5313   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -1.6223   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.7416   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    1.6497   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    3.1464   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    2.2646   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  5  1  0
 18 13  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0244235
HETATM    1  O1  UNL     1      -0.255  -3.114  -0.554  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.069  -1.894  -0.375  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.005  -0.996  -0.022  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.261  -1.410   0.111  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.372  -0.559   0.462  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.654  -1.106   0.573  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.755  -0.359   0.902  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.612   0.978   1.134  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.385   1.562   1.039  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.272   0.782   0.702  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.428  -1.436  -0.516  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.807  -0.199  -0.343  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.200   0.254  -0.491  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.246  -0.565  -0.824  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.547  -0.069  -0.949  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.814   1.262  -0.739  1.00  0.00           C  
HETATM   17  C16 UNL     1       4.767   2.094  -0.403  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.486   1.599  -0.281  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.844   0.057   0.153  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.435  -2.471  -0.063  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.753  -2.170   0.386  1.00  0.00           H  
HETATM   22  H4  UNL     1      -6.755  -0.788   0.988  1.00  0.00           H  
HETATM   23  H5  UNL     1      -6.476   1.607   1.400  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.235   2.622   1.217  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.329   1.278   0.638  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.159  -2.186  -0.783  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.032   0.531  -0.072  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.051  -1.622  -0.994  1.00  0.00           H  
HETATM   29  H11 UNL     1       6.347  -0.742  -1.213  1.00  0.00           H  
HETATM   30  H12 UNL     1       6.835   1.650  -0.837  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.960   3.146  -0.233  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.651   2.265  -0.013  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6    6   10
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   18
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   18   32
END

HMDB0244235
     RDKit          3D
1,4-Pentadien-3-one, 1,5-diphenyl-
 32 33  0  0  0  0  0  0  0  0999 V2000
   -0.2553   -3.1141   -0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -1.8941   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.9963   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -1.4102    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3718   -0.5591    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -1.1062    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550   -0.3591    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122    0.9778    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3854    1.5620    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    0.7821    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276   -1.4364   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.1991   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    0.2542   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -0.5647   -0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5474   -0.0685   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.2620   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.0938   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4858    1.5986   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.0569    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349   -2.4706   -0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533   -2.1700    0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -0.7878    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4757    1.6072    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348    2.6216    1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290    1.2781    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592   -2.1862   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    0.5313   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -1.6223   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.7416   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    1.6497   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9597    3.1464   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    2.2646   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  5  1  0
 18 13  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dibenzylidene acetone	HMDB

Chemical Formula

C₁₇H₁₄O

Average Molecular Weight

234.298

Monoisotopic Molecular Weight

234.104465071

IUPAC Name

1,5-diphenylpenta-1,4-dien-3-one

Traditional Name

dibenzylideneacetone

CAS Registry Number

Not Available

SMILES

O=C(C=CC1=CC=CC=C1)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H

InChI Key

WMKGGPCROCCUDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.88	ALOGPS
logP	4.83	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.03 m³·mol⁻¹	ChemAxon
Polarizability	27.36 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	153.87	30932474
DeepCCS	[M-H]-	151.474	30932474
DeepCCS	[M-2H]-	184.408	30932474
DeepCCS	[M+Na]+	159.905	30932474
AllCCS	[M+H]+	155.3	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	159.3	32859911
AllCCS	[M+Na]+	160.4	32859911
AllCCS	[M-H]-	156.3	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	155.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.71 minutes	32390414
Predicted by Siyang on May 30, 2022	17.768 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3143.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	607.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	239.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	354.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	792.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	819.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1818.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	663.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1522.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	499.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	494.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	464.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	427.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	19.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Pentadien-3-one, 1,5-diphenyl-	O=C(C=CC1=CC=CC=C1)C=CC1=CC=CC=C1	3260.0	Standard polar	33892256
1,4-Pentadien-3-one, 1,5-diphenyl-	O=C(C=CC1=CC=CC=C1)C=CC1=CC=CC=C1	2054.0	Standard non polar	33892256
1,4-Pentadien-3-one, 1,5-diphenyl-	O=C(C=CC1=CC=CC=C1)C=CC1=CC=CC=C1	2297.5	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

86113

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95417

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,4-Pentadien-3-one, 1,5-diphenyl- (HMDB0244235)

MOL for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

3D MOL for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

3D SDF for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

3D-SDF for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

PDB for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

3D PDB for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

SMILES for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

INCHI for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

Structure for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

3D Structure for HMDB0244235 (1,4-Pentadien-3-one, 1,5-diphenyl-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized