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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:38:14 UTC

Update Date

2021-09-26 23:16:03 UTC

HMDB ID

HMDB0258852

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tesmilifene

Description

Tesmilifene 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 very few articles have been published on Tesmilifene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tesmilifene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tesmilifene 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

HMDB0258852
     RDKit          3D
Tesmilifene
 46 47  0  0  0  0  0  0  0  0999 V2000
   -6.1409   -1.3347   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335   -0.1996   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -0.4617    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.3776    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    1.0121    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    0.3010   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.1512   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    0.5108   -1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    0.5651   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -0.1553    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -0.0427    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.7634    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    0.8365    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    0.0949    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.7598   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    0.1002   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -1.2484   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -1.8769    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -1.2237    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.4834   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    1.3841   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -1.1413   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -1.3487   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -2.2979   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    0.7807   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -0.2220   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -0.8132    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -1.0430    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    1.3347    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    1.0116    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088    1.7611    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.3070    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    1.3965   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.1485   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.2611   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.8383    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.6404    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4971    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    1.9265    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.8181   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599    0.6061   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914   -1.7433   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -2.9384    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -1.8029    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    2.1226   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    1.9376   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21  9  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
M  END


  Mrv0541 02231218002D          

 21 22  0  0  0  0            999 V2000
    4.5080   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258852

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3

> <INCHI_KEY>
NFIXBCVWIPOYCD-UHFFFAOYSA-N

> <FORMULA>
C19H25NO

> <MOLECULAR_WEIGHT>
283.4079

> <EXACT_MASS>
283.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95343679937772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(4-benzylphenoxy)ethyl]diethylamine

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.639629009

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.329765510721165

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
89.77470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(4-benzylphenoxy)ethyl]diethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258852
     RDKit          3D
Tesmilifene
 46 47  0  0  0  0  0  0  0  0999 V2000
   -6.1409   -1.3347   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335   -0.1996   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -0.4617    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.3776    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    1.0121    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    0.3010   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.1512   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    0.5108   -1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    0.5651   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -0.1553    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -0.0427    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.7634    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    0.8365    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    0.0949    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.7598   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    0.1002   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -1.2484   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -1.8769    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -1.2237    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.4834   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    1.3841   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -1.1413   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -1.3487   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -2.2979   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    0.7807   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -0.2220   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -0.8132    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -1.0430    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    1.3347    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    1.0116    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088    1.7611    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.3070    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    1.3965   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.1485   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.2611   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.8383    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.6404    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4971    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    1.9265    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.8181   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599    0.6061   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914   -1.7433   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -2.9384    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -1.8029    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    2.1226   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    1.9376   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21  9  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.415  -1.925   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.748  -5.005   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.081  -4.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -4.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.748  -6.545   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081  -2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -5.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -7.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415   2.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   4.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748   5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.748   1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.748   0.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.082   4.235   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.748   6.545   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.416   5.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   7.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.416   6.545   0.000  0.00  0.00           C+0
CONECT    1    6   11                                                       
CONECT    2    3    4    5                                                  
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    2    8                                                       
CONECT    6    1    3                                                       
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9   10   13   14                                                  
CONECT   10    9   12                                                       
CONECT   11    1   15   16                                                  
CONECT   12   10   17   18                                                  
CONECT   13    9   15                                                       
CONECT   14    9   16                                                       
CONECT   15   11   13                                                       
CONECT   16   11   14                                                       
CONECT   17   12   19                                                       
CONECT   18   12   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   21                                                       
CONECT   21   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0258852
HETATM    1  C1  UNL     1      -6.141  -1.335  -0.907  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.133  -0.200  -0.960  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.111  -0.462   0.013  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.628  -0.378   1.371  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.007   1.012   1.766  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.901   0.301  -0.137  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.156  -0.151  -1.363  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.982   0.511  -1.600  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.196   0.565  -0.911  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.419  -0.155   0.234  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.637  -0.043   0.881  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.654   0.763   0.435  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.917   0.836   1.174  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.042   0.095   0.575  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.911   0.760  -0.291  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.971   0.100  -0.854  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.234  -1.248  -0.598  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.363  -1.877   0.258  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.291  -1.224   0.833  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.416   1.483  -0.720  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.223   1.384  -1.370  1.00  0.00           C  
HETATM   22  H1  UNL     1      -6.941  -1.141  -0.163  1.00  0.00           H  
HETATM   23  H2  UNL     1      -6.656  -1.349  -1.898  1.00  0.00           H  
HETATM   24  H3  UNL     1      -5.647  -2.298  -0.781  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.629   0.781  -0.820  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.708  -0.222  -1.966  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.860  -0.813   2.034  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.505  -1.043   1.391  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.413   1.335   2.654  1.00  0.00           H  
HETATM   30  H9  UNL     1      -6.073   1.012   2.123  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.909   1.761   0.958  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.276   0.307   0.744  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.153   1.396  -0.318  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.816  -0.149  -2.267  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.908  -1.261  -1.249  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.313  -0.838   0.658  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.772  -0.640   1.795  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.741   0.497   2.210  1.00  0.00           H  
HETATM   39  H18 UNL     1       4.188   1.927   1.231  1.00  0.00           H  
HETATM   40  H19 UNL     1       5.737   1.818  -0.513  1.00  0.00           H  
HETATM   41  H20 UNL     1       7.660   0.606  -1.532  1.00  0.00           H  
HETATM   42  H21 UNL     1       8.091  -1.743  -1.065  1.00  0.00           H  
HETATM   43  H22 UNL     1       6.542  -2.938   0.481  1.00  0.00           H  
HETATM   44  H23 UNL     1       4.640  -1.803   1.505  1.00  0.00           H  
HETATM   45  H24 UNL     1       3.213   2.123  -1.082  1.00  0.00           H  
HETATM   46  H25 UNL     1       1.010   1.938  -2.280  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4    6
CONECT    4    5   27   28
CONECT    5   29   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   20
CONECT   13   14   38   39
CONECT   14   15   15   19
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   44
CONECT   20   21   21   45
CONECT   21   46
END

HMDB0258852
     RDKit          3D
Tesmilifene
 46 47  0  0  0  0  0  0  0  0999 V2000
   -6.1409   -1.3347   -0.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335   -0.1996   -0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -0.4617    0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.3776    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0068    1.0121    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    0.3010   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.1512   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    0.5108   -1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    0.5651   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -0.1553    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -0.0427    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    0.7634    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    0.8365    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    0.0949    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9114    0.7598   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9706    0.1002   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2344   -1.2484   -0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3626   -1.8769    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2906   -1.2237    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    1.4834   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    1.3841   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405   -1.1413   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6559   -1.3487   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474   -2.2979   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291    0.7807   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7084   -0.2220   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8603   -0.8132    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -1.0430    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    1.3347    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    1.0116    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088    1.7611    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2764    0.3070    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    1.3965   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162   -0.1485   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -1.2611   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -0.8383    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -0.6404    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4971    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    1.9265    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.8181   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599    0.6061   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914   -1.7433   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -2.9384    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -1.8029    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    2.1226   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    1.9376   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
 21  9  1  0
 19 14  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Diethyl-2-(4-(phenylmethyl)phenoxy)ethanamine hydrochloride	MeSH
Tesmilifene hydrochloride	MeSH
(2-(4-Benzylphenoxy)ethyl)diethylamine	MeSH
DPPE hydrochloride	MeSH
N,N-Diethyl-2-((4-phenylmethyl)phenoxy)ethanamine	MeSH
N,N-Diethyl-2-((4-phenylmethyl)phenoxy)ethanamine hydrochloride	MeSH
BzPhOEt-diethylammonium chloride	MeSH
DEPMPE	MeSH
N,N-Diethyl-2-((4-phenylmethyl)phenoxy)-ethanamine hydrochloride	MeSH
N,N-Diethyl-2-(4-(phenylmethyl)phenoxy)ethanamine	MeSH
DPPE	MeSH

Chemical Formula

C₁₉H₂₅NO

Average Molecular Weight

283.4079

Monoisotopic Molecular Weight

283.193614427

IUPAC Name

[2-(4-benzylphenoxy)ethyl]diethylamine

Traditional Name

[2-(4-benzylphenoxy)ethyl]diethylamine

CAS Registry Number

Not Available

SMILES

CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3

InChI Key

NFIXBCVWIPOYCD-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
Phenoxy compound
Phenol ether
Alkyl aryl ether
Tertiary aliphatic amine
Tertiary amine
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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)

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	4.65	ALOGPS
logP	4.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	9.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.77 m³·mol⁻¹	ChemAxon
Polarizability	33.95 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]+	170.943	30932474
DeepCCS	[M-H]-	168.585	30932474
DeepCCS	[M-2H]-	201.471	30932474
DeepCCS	[M+Na]+	177.036	30932474
AllCCS	[M+H]+	169.4	32859911
AllCCS	[M+H-H2O]+	165.9	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.5	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	177.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tesmilifene	CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1	2961.7	Standard polar	33892256
Tesmilifene	CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1	2227.7	Standard non polar	33892256
Tesmilifene	CCN(CC)CCOC1=CC=C(CC2=CC=CC=C2)C=C1	2194.0	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 - Tesmilifene GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9200000000-9f7572e8446b291ef81d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tesmilifene 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 - Tesmilifene 10V, Positive-QTOF	splash10-001i-2390000000-fd65dddcea8456a074ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tesmilifene 20V, Positive-QTOF	splash10-0udi-5940000000-711514f3d5f0ee423d4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tesmilifene 40V, Positive-QTOF	splash10-01dl-9400000000-38ccc50b0ca3478efac2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tesmilifene 10V, Negative-QTOF	splash10-001i-1390000000-ddd8dc63d0c343d82396	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tesmilifene 20V, Negative-QTOF	splash10-001i-2940000000-be32127affa4ea1d4293	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tesmilifene 40V, Negative-QTOF	splash10-001i-5900000000-6a7abd9c3fed7efb1447	2016-08-03	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

DB04905

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

97190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tesmilifene

METLIN ID

Not Available

PubChem Compound

Not Available

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 Tesmilifene (HMDB0258852)

MOL for HMDB0258852 (Tesmilifene)

3D MOL for HMDB0258852 (Tesmilifene)

3D SDF for HMDB0258852 (Tesmilifene)

3D-SDF for HMDB0258852 (Tesmilifene)

PDB for HMDB0258852 (Tesmilifene)

3D PDB for HMDB0258852 (Tesmilifene)

SMILES for HMDB0258852 (Tesmilifene)

INCHI for HMDB0258852 (Tesmilifene)

Structure for HMDB0258852 (Tesmilifene)

3D Structure for HMDB0258852 (Tesmilifene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra