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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:02:19 UTC

Update Date

2021-09-26 22:54:47 UTC

HMDB ID

HMDB0245994

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,3-Diphenylpyrrolidine

Description

3,3-Diphenylpyrrolidine belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a small amount of articles have been published on 3,3-Diphenylpyrrolidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3-diphenylpyrrolidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3-Diphenylpyrrolidine 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

HMDB0245994
     RDKit          3D
3,3-Diphenylpyrrolidine
 34 36  0  0  0  0  0  0  0  0999 V2000
    3.6499   -1.4879    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -1.1788    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.5015    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -0.1089    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.6178   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.2261   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -0.2460    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -1.0577    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.8607    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.8559   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -1.0354   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.2482   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    2.4475   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    2.5953   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.8988    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -0.4104   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.0947   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -2.0261    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -1.4851    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.2483    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.3653    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -1.0502    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -2.4931    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -2.4983   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -1.1122   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    0.5772   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    1.7057   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.1845   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    3.3826   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    2.1800   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    1.7698    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    2.4515    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.1325   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -1.3146   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  5  1  0
 11  6  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END


  Mrv1652309112101022D          

 17 19  0  0  0  0            999 V2000
   -0.2975   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -2.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4046    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245994

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC(CN1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N/c1-3-7-14(8-4-1)16(11-12-17-13-16)15-9-5-2-6-10-15/h1-10,17H,11-13H2

> <INCHI_KEY>
LBUQNQBKDPMBFO-UHFFFAOYSA-N

> <FORMULA>
C16H17N

> <MOLECULAR_WEIGHT>
223.319

> <EXACT_MASS>
223.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.655627576060727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-diphenylpyrrolidine

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2235006166666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.744138328260325

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
81.78850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-diphenylpyrrolidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245994
     RDKit          3D
3,3-Diphenylpyrrolidine
 34 36  0  0  0  0  0  0  0  0999 V2000
    3.6499   -1.4879    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -1.1788    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.5015    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -0.1089    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.6178   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.2261   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -0.2460    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -1.0577    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.8607    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.8559   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -1.0354   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.2482   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    2.4475   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    2.5953   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.8988    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -0.4104   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.0947   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -2.0261    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -1.4851    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.2483    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.3653    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -1.0502    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -2.4931    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -2.4983   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -1.1122   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    0.5772   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    1.7057   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.1845   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    3.3826   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    2.1800   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    1.7698    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    2.4515    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.1325   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -1.3146   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  5  1  0
 11  6  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  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      -0.555  -3.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.079  -4.511   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.461  -4.511   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.936  -3.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.691  -2.141   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.824  -1.099   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.488   0.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.622   1.446   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.091   0.986   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.427  -0.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.294  -1.559   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.065  -0.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.605  -0.783   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.361   0.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.577   1.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.037   1.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.719   0.526   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6   12                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    5   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0245994
HETATM    1  C1  UNL     1       3.650  -1.488   1.065  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.675  -1.179   2.000  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.536  -0.502   1.617  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.321  -0.109   0.309  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.096   0.618  -0.112  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.098  -0.226  -0.060  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.928  -0.246   1.035  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.064  -1.058   1.077  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.370  -1.861   0.002  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.554  -1.856  -1.102  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.418  -1.035  -1.127  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.343   1.248  -1.482  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.597   2.448  -1.467  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.048   2.595  -0.089  1.00  0.00           N  
HETATM   15  C14 UNL     1      -0.075   1.899   0.688  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.283  -0.410  -0.631  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.430  -1.095  -0.235  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.566  -2.026   1.344  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.835  -1.485   3.039  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.757  -0.248   2.333  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.705   0.365   1.869  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.703  -1.050   1.963  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.257  -2.493   0.038  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.823  -2.498  -1.930  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.852  -1.112  -2.035  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.203   0.577  -2.320  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.367   1.706  -1.417  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.445   2.184  -2.150  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.090   3.383  -1.790  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.002   2.180  -0.051  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.265   1.770   1.738  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.892   2.451   0.564  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.176  -0.132  -1.682  1.00  0.00           H  
HETATM   34  H17 UNL     1       4.164  -1.315  -1.000  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   19
CONECT    3    4    4   20
CONECT    4    5   16
CONECT    5    6   12   15
CONECT    6    7    7   11
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   25
CONECT   12   13   26   27
CONECT   13   14   28   29
CONECT   14   15   30
CONECT   15   31   32
CONECT   16   17   17   33
CONECT   17   34
END

HMDB0245994
     RDKit          3D
3,3-Diphenylpyrrolidine
 34 36  0  0  0  0  0  0  0  0999 V2000
    3.6499   -1.4879    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6751   -1.1788    2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -0.5015    1.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207   -0.1089    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.6178   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -0.2261   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277   -0.2460    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -1.0577    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.8607    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.8559   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -1.0354   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    1.2482   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    2.4475   -1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    2.5953   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    1.8988    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -0.4104   -0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.0947   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664   -2.0261    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -1.4851    3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572   -0.2483    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7052    0.3653    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -1.0502    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -2.4931    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -2.4983   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -1.1122   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    0.5772   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675    1.7057   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    2.1845   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    3.3826   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    2.1800   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    1.7698    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924    2.4515    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.1325   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -1.3146   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  2  0
 17  1  1  0
 15  5  1  0
 11  6  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₇N

Average Molecular Weight

223.319

Monoisotopic Molecular Weight

223.136099551

IUPAC Name

3,3-diphenylpyrrolidine

Traditional Name

3,3-diphenylpyrrolidine

CAS Registry Number

Not Available

SMILES

C1CC(CN1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H17N/c1-3-7-14(8-4-1)16(11-12-17-13-16)15-9-5-2-6-10-15/h1-10,17H,11-13H2

InChI Key

LBUQNQBKDPMBFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
3-phenylpyrrolidine
Aralkylamine
Pyrrolidine
Pyrrole
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
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)

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	3.31	ALOGPS
logP	3.22	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	10.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.79 m³·mol⁻¹	ChemAxon
Polarizability	25.66 Å³	ChemAxon
Number of Rings	3	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]+	152.592	30932474
DeepCCS	[M-H]-	150.234	30932474
DeepCCS	[M-2H]-	183.12	30932474
DeepCCS	[M+Na]+	158.685	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.3398 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.8 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1480.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	305.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	156.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	188.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	129.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	385.8 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	385.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	269.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	951.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	411.8 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	1087.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	302.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	257.5 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	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3-Diphenylpyrrolidine	C1CC(CN1)(C1=CC=CC=C1)C1=CC=CC=C1	2639.1	Standard polar	33892256
3,3-Diphenylpyrrolidine	C1CC(CN1)(C1=CC=CC=C1)C1=CC=CC=C1	1844.6	Standard non polar	33892256
3,3-Diphenylpyrrolidine	C1CC(CN1)(C1=CC=CC=C1)C1=CC=CC=C1	1943.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3-Diphenylpyrrolidine,1TMS,isomer #1	C[Si](C)(C)N1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)C1	2032.7	Semi standard non polar	33892256
3,3-Diphenylpyrrolidine,1TMS,isomer #1	C[Si](C)(C)N1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)C1	2125.6	Standard non polar	33892256
3,3-Diphenylpyrrolidine,1TMS,isomer #1	C[Si](C)(C)N1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)C1	2417.0	Standard polar	33892256
3,3-Diphenylpyrrolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)C1	2297.1	Semi standard non polar	33892256
3,3-Diphenylpyrrolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)C1	2392.7	Standard non polar	33892256
3,3-Diphenylpyrrolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)C1	2558.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3-Diphenylpyrrolidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-2920000000-c68a2caa97ab42542df6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3-Diphenylpyrrolidine 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 - 3,3-Diphenylpyrrolidine 10V, Positive-QTOF	splash10-00di-0090000000-0e93eae718d771100a69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3-Diphenylpyrrolidine 20V, Positive-QTOF	splash10-00sm-0920000000-7dea2b8ce035c5716106	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3-Diphenylpyrrolidine 40V, Positive-QTOF	splash10-00pi-0900000000-c3523a2ea7fab03fbd51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3-Diphenylpyrrolidine 10V, Negative-QTOF	splash10-00di-0090000000-279452a29859034561fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3-Diphenylpyrrolidine 20V, Negative-QTOF	splash10-00di-1090000000-40fe1c19aff211b14f8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3-Diphenylpyrrolidine 40V, Negative-QTOF	splash10-00fr-5590000000-086edc3d9273d7eac2f8	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

370218

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

418242

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 3,3-Diphenylpyrrolidine (HMDB0245994)

MOL for HMDB0245994 (3,3-Diphenylpyrrolidine)

3D MOL for HMDB0245994 (3,3-Diphenylpyrrolidine)

3D SDF for HMDB0245994 (3,3-Diphenylpyrrolidine)

3D-SDF for HMDB0245994 (3,3-Diphenylpyrrolidine)

PDB for HMDB0245994 (3,3-Diphenylpyrrolidine)

3D PDB for HMDB0245994 (3,3-Diphenylpyrrolidine)

SMILES for HMDB0245994 (3,3-Diphenylpyrrolidine)

INCHI for HMDB0245994 (3,3-Diphenylpyrrolidine)

Structure for HMDB0245994 (3,3-Diphenylpyrrolidine)

3D Structure for HMDB0245994 (3,3-Diphenylpyrrolidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra