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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:48:13 UTC

Update Date

2021-09-26 23:03:27 UTC

HMDB ID

HMDB0251444

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diphenidine

Description

Diphenidine belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on Diphenidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenidine 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

HMDB0251444
     RDKit          3D
Diphenidine
 43 45  0  0  0  0  0  0  0  0999 V2000
    3.5488   -3.3196   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -2.5111    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -1.2889    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -0.8429   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.4416   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.5993    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    2.0453    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.8831    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    4.2388    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    4.7273   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    3.9170   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    2.5697   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -0.2466   -0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -1.6265    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.2652    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.8390    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.3365    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.3414   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -1.6689   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.8816   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -4.2719   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -2.8006    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.6644    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.7865   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.1788    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.4694    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    2.5377    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    4.9129    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    5.7872   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    4.3249   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    1.9189   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.8986    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -2.1884   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -2.0250    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -3.3579    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -2.2058    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -2.2929   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -0.1086   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.0912    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    0.4229   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.3590    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -1.3687   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -3.5436   -2.2541 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  2  0
 20  1  1  0
 12  7  1  0
 18 13  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
M  END

  Mrv1652309112110482D          

 20 22  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251444

> <DATABASE_NAME>
hmdb

> <SMILES>
C(C(N1CCCCC1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N/c1-4-10-17(11-5-1)16-19(18-12-6-2-7-13-18)20-14-8-3-9-15-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2

> <INCHI_KEY>
JQWJJJYHVHNXJH-UHFFFAOYSA-N

> <FORMULA>
C19H23N

> <MOLECULAR_WEIGHT>
265.4

> <EXACT_MASS>
265.183049745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.223937766070097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1,2-diphenylethyl)piperidine

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.837910107

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.052990296306339

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
85.78050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,2-diphenylethyl)piperidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251444
     RDKit          3D
Diphenidine
 43 45  0  0  0  0  0  0  0  0999 V2000
    3.5488   -3.3196   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -2.5111    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -1.2889    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -0.8429   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.4416   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.5993    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    2.0453    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.8831    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    4.2388    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    4.7273   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    3.9170   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    2.5697   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -0.2466   -0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -1.6265    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.2652    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.8390    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.3365    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.3414   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -1.6689   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.8816   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -4.2719   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -2.8006    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.6644    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.7865   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.1788    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.4694    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    2.5377    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    4.9129    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    5.7872   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    4.3249   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    1.9189   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.8986    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -2.1884   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -2.0250    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -3.3579    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -2.2058    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -2.2929   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -0.1086   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.0912    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    0.4229   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.3590    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -1.3687   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -3.5436   -2.2541 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  2  0
 20  1  1  0
 12  7  1  0
 18 13  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  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  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -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   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    7   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0251444
HETATM    1  C1  UNL     1       3.549  -3.320  -0.320  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.641  -2.511   0.803  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.008  -1.289   0.862  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.260  -0.843  -0.212  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.604   0.442  -0.242  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.249   0.599   0.355  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.087   2.045   0.129  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.060   2.883   1.209  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.329   4.239   1.105  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.632   4.727  -0.153  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.671   3.917  -1.268  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.393   2.570  -1.104  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.767  -0.247  -0.123  1.00  0.00           N  
HETATM   14  C13 UNL     1      -0.672  -1.626   0.067  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.830  -2.265   0.854  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.151  -1.839   0.253  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.241  -0.337   0.187  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.034   0.341  -0.360  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.180  -1.669  -1.331  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.806  -2.882  -1.393  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.059  -4.272  -0.330  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.209  -2.801   1.676  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.086  -0.664   1.744  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.497   0.786  -1.323  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.343   1.179   0.217  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.332   0.469   1.477  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.176   2.538   2.226  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.312   4.913   1.942  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.844   5.787  -0.240  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.913   4.325  -2.255  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.416   1.919  -1.987  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.214  -1.899   0.681  1.00  0.00           H  
HETATM   33  H13 UNL     1      -0.576  -2.188  -0.886  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.784  -2.025   1.919  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.730  -3.358   0.693  1.00  0.00           H  
HETATM   36  H16 UNL     1      -3.948  -2.206   0.936  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.285  -2.293  -0.738  1.00  0.00           H  
HETATM   38  H18 UNL     1      -4.125  -0.109  -0.479  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.563   0.091   1.182  1.00  0.00           H  
HETATM   40  H20 UNL     1      -2.180   0.423  -1.456  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.029   1.359   0.144  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.604  -1.369  -2.210  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.758  -3.544  -2.254  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    4   23
CONECT    4    5   19
CONECT    5    6   24   25
CONECT    6    7   13   26
CONECT    7    8    8   12
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11   29
CONECT   11   12   12   30
CONECT   12   31
CONECT   13   14   18
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   18   40   41
CONECT   19   20   20   42
CONECT   20   43
END

HMDB0251444
     RDKit          3D
Diphenidine
 43 45  0  0  0  0  0  0  0  0999 V2000
    3.5488   -3.3196   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -2.5111    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -1.2889    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -0.8429   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.4416   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.5993    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    2.0453    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    2.8831    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    4.2388    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    4.7273   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    3.9170   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    2.5697   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -0.2466   -0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -1.6265    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.2652    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515   -1.8390    0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.3365    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    0.3414   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -1.6689   -1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.8816   -1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -4.2719   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091   -2.8006    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.6644    1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    0.7865   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.1788    0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.4694    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1759    2.5377    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    4.9129    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    5.7872   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    4.3249   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    1.9189   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.8986    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -2.1884   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -2.0250    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -3.3579    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -2.2058    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852   -2.2929   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -0.1086   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    0.0912    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    0.4229   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.3590    0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036   -1.3687   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -3.5436   -2.2541 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  2  0
 20  1  1  0
 12  7  1  0
 18 13  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(1,2-Diphenylethyl)piperidine	HMDB

Chemical Formula

C₁₉H₂₃N

Average Molecular Weight

265.4

Monoisotopic Molecular Weight

265.183049745

IUPAC Name

1-(1,2-diphenylethyl)piperidine

Traditional Name

1-(1,2-diphenylethyl)piperidine

CAS Registry Number

Not Available

SMILES

C(C(N1CCCCC1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H23N/c1-4-10-17(11-5-1)16-19(18-12-6-2-7-13-18)20-14-8-3-9-15-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2

InChI Key

JQWJJJYHVHNXJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Amphetamine or derivatives
Aralkylamine
Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Amine
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)

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	5.01	ALOGPS
logP	4.84	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.78 m³·mol⁻¹	ChemAxon
Polarizability	31.22 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]+	165.299	30932474
DeepCCS	[M-H]-	162.941	30932474
DeepCCS	[M-2H]-	195.852	30932474
DeepCCS	[M+Na]+	171.392	30932474
AllCCS	[M+H]+	165.9	32859911
AllCCS	[M+H-H2O]+	162.1	32859911
AllCCS	[M+NH4]+	169.3	32859911
AllCCS	[M+Na]+	170.3	32859911
AllCCS	[M-H]-	173.4	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	173.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diphenidine	C(C(N1CCCCC1)C1=CC=CC=C1)C1=CC=CC=C1	2738.4	Standard polar	33892256
Diphenidine	C(C(N1CCCCC1)C1=CC=CC=C1)C1=CC=CC=C1	2139.8	Standard non polar	33892256
Diphenidine	C(C(N1CCCCC1)C1=CC=CC=C1)C1=CC=CC=C1	2095.5	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 - Diphenidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4900000000-907477beda5cef636fb6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenidine 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 - Diphenidine 10V, Positive-QTOF	splash10-0159-0790000000-b006f84f1a52c6f5c5e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenidine 20V, Positive-QTOF	splash10-001i-1930000000-0bd36187f3b73a500989	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenidine 40V, Positive-QTOF	splash10-0006-9300000000-9b0a64552aa702acbb20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenidine 10V, Negative-QTOF	splash10-03di-0090000000-b19b1c6dd1ec683743c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenidine 20V, Negative-QTOF	splash10-03di-2390000000-d4b8475fe7d9d8fe1e07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenidine 40V, Negative-QTOF	splash10-0fb9-9810000000-f6d07d7c4243235bc98c	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

179031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Diphenidine

METLIN ID

Not Available

PubChem Compound

206666

PDB ID

Not Available

ChEBI ID

104234

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 Diphenidine (HMDB0251444)

MOL for HMDB0251444 (Diphenidine)

3D MOL for HMDB0251444 (Diphenidine)

3D SDF for HMDB0251444 (Diphenidine)

3D-SDF for HMDB0251444 (Diphenidine)

PDB for HMDB0251444 (Diphenidine)

3D PDB for HMDB0251444 (Diphenidine)

SMILES for HMDB0251444 (Diphenidine)

INCHI for HMDB0251444 (Diphenidine)

Structure for HMDB0251444 (Diphenidine)

3D Structure for HMDB0251444 (Diphenidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra