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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:32:55 UTC

Update Date

2021-09-26 23:05:19 UTC

HMDB ID

HMDB0252620

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine

Description

568-76-3 belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 568-76-3. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine 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

HMDB0252620
     RDKit          3D
1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.4415   -0.3269    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.6412   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.2027   -1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -0.3620   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -1.1443   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -0.9019   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.4939   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    1.5078   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    0.4548   -0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.5668   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    1.8157    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    2.9176    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    3.8183   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    3.6160   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    2.5075   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.8200    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7545   -2.5773    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -2.1629   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -1.3491   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112112332D          

 24 26  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0252620

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3

> <INCHI_KEY>
PPJYQSFRNGSEBH-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O3

> <MOLECULAR_WEIGHT>
324.38

> <EXACT_MASS>
324.147392512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18790352939193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-hydroxybutyl)-1,2-diphenylpyrazolidine-3,5-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.6711255086666665

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.7529495277933

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.653337601404146

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5946609661548954

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
90.50480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3-hydroxybutyl)-1,2-diphenylpyrazolidine-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252620
     RDKit          3D
1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.4415   -0.3269    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.6412   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.2027   -1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -0.3620   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -1.1443   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -0.9019   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.4939   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    1.5078   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    0.4548   -0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.5668   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    1.8157    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    2.9176    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    3.8183   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    3.6160   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    2.5075   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.8200    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -1.2861    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.5176    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -1.9778    2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.2107    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -1.9795    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.5211   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -1.5842    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -2.6004    1.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 43  1  0
 22 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    8   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24    2                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0252620
HETATM    1  C1  UNL     1       5.441  -0.327   0.808  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.087  -0.641  -0.607  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.853   0.203  -1.422  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.629  -0.362  -0.943  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.687  -1.144  -0.109  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.282  -0.902  -0.445  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.836   0.494  -0.257  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.547   1.508  -0.257  1.00  0.00           O  
HETATM    9  N1  UNL     1      -0.615   0.455  -0.071  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.441   1.567  -0.326  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.629   1.816   0.308  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.436   2.918   0.045  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.042   3.818  -0.897  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.846   3.616  -1.570  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.077   2.508  -1.275  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.899  -0.820   0.368  1.00  0.00           N  
HETATM   17  C13 UNL     1      -2.220  -1.286   0.668  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.531  -1.518   1.987  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.794  -1.978   2.321  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.753  -2.211   1.364  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.446  -1.979   0.041  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.183  -1.521  -0.282  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.311  -1.584   0.467  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.482  -2.600   1.176  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.540  -0.554   0.909  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.946  -1.004   1.539  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.280   0.738   1.012  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.346  -1.668  -0.891  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.298   0.650  -2.108  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.479   0.724  -0.935  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.527  -0.667  -2.026  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.894  -2.243  -0.127  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.911  -0.861   0.967  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.016  -1.246  -1.479  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.992   1.155   1.050  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.376   3.089   0.563  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.621   4.703  -1.156  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.542   4.348  -2.327  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.155   2.421  -1.847  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.840  -1.363   2.804  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.029  -2.159   3.374  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.755  -2.577   1.647  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.205  -2.163  -0.736  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.966  -1.349  -1.324  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   23   34
CONECT    7    8    8    9
CONECT    9   10   16
CONECT   10   11   11   15
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   39
CONECT   16   17   23
CONECT   17   18   18   22
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   22   44
CONECT   23   24   24
END

HMDB0252620
     RDKit          3D
1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine
 44 46  0  0  0  0  0  0  0  0999 V2000
    5.4415   -0.3269    0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.6412   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    0.2027   -1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -0.3620   -0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -1.1443   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -0.9019   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.4939   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    1.5078   -0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    0.4548   -0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4412    1.5668   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    1.8157    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    2.9176    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    3.8183   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    3.6160   -1.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    2.5075   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -0.8200    0.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -1.2861    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.5176    1.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -1.9778    2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534   -2.2107    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -1.9795    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -1.5211   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -1.5842    0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818   -2.6004    1.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.5542    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9461   -1.0044    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    0.7381    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -1.6679   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    0.6497   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    0.7241   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -0.6675   -2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -2.2431   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109   -0.8614    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -1.2461   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    1.1550    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    3.0888    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    4.7034   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415    4.3477   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    2.4212   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -1.3630    2.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290   -2.1586    3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7545   -2.5773    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047   -2.1629   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -1.3491   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  2  0
 23  6  1  0
 15 10  1  0
 22 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Isomer OF gamma-hydroxyphenylbutazone	MeSH
1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine	MeSH
gamma-Hydroxyphenylbutazone	MeSH

Chemical Formula

C₁₉H₂₀N₂O₃

Average Molecular Weight

324.38

Monoisotopic Molecular Weight

324.147392512

IUPAC Name

4-(3-hydroxybutyl)-1,2-diphenylpyrazolidine-3,5-dione

Traditional Name

4-(3-hydroxybutyl)-1,2-diphenylpyrazolidine-3,5-dione

CAS Registry Number

Not Available

SMILES

CC(O)CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H20N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,14,17,22H,12-13H2,1H3

InChI Key

PPJYQSFRNGSEBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Pyrazolidinone
1,3-dicarbonyl compound
Pyrazolidine
Carboxylic acid hydrazide
Secondary alcohol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.85	ALOGPS
logP	2.67	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.5 m³·mol⁻¹	ChemAxon
Polarizability	34.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	177.309	30932474
DeepCCS	[M-H]-	174.951	30932474
DeepCCS	[M-2H]-	208.892	30932474
DeepCCS	[M+Na]+	184.306	30932474
AllCCS	[M+H]+	177.9	32859911
AllCCS	[M+H-H2O]+	174.8	32859911
AllCCS	[M+NH4]+	180.8	32859911
AllCCS	[M+Na]+	181.6	32859911
AllCCS	[M-H]-	178.5	32859911
AllCCS	[M+Na-2H]-	178.3	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine	CC(O)CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1	3855.5	Standard polar	33892256
1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine	CC(O)CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1	2881.0	Standard non polar	33892256
1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine	CC(O)CCC1C(=O)N(N(C1=O)C1=CC=CC=C1)C1=CC=CC=C1	2658.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9477000000-6777c8af7316c1ab5605	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine 10V, Positive-QTOF	splash10-004i-0009000000-d14a0107a4afd25ea5a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine 20V, Positive-QTOF	splash10-004i-0149000000-6e1f517c0c9f5da9a879	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine 40V, Positive-QTOF	splash10-033d-5900000000-77a3300f97a2e2043172	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine 10V, Negative-QTOF	splash10-00di-0009000000-ab7ec1d7b2eac5f448ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine 20V, Negative-QTOF	splash10-0ab9-1279000000-91f9c98d66535372b730	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine 40V, Negative-QTOF	splash10-0006-9400000000-a87eb7fa6170275f3e97	2021-10-12	Wishart Lab	View Spectrum

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

107782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

120741

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 1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine (HMDB0252620)

MOL for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

3D MOL for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

3D SDF for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

3D-SDF for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

PDB for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

3D PDB for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

SMILES for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

INCHI for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

Structure for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

3D Structure for HMDB0252620 (1,2-Diphenyl-3,5-dioxo-4-(3-hydroxybutyl)pyrazolidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra