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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:50:32 UTC

Update Date

2021-09-26 23:02:22 UTC

HMDB ID

HMDB0250738

Secondary Accession Numbers

None

Metabolite Identification

Common Name

D-Benzphetamine

Description

D-Benzphetamine, also known as benzfetamine, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review a significant number of articles have been published on D-Benzphetamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-benzphetamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D-Benzphetamine 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

HMDB0250738
     RDKit          3D
D-Benzphetamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.9611    1.8795   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    0.6621    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.5703   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.4285   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -0.8126    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -0.6761    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.1500   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.2344   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.0989   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.3688    0.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.3390    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.3661   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -0.6228   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.7726    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -1.9284    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -0.9718    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.1809   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.3266   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    1.7505   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    2.7611    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    2.0145   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    0.8531    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -1.4244    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.6801   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -1.2299    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.9846    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026   -0.0458   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    0.6556   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.4018   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    2.3044    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.6045    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.9111    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -1.3960   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.0366   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -2.5272    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -2.8330    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -1.1418    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    0.9409   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.2377   -1.0588 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9  4  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
M  END

  Mrv1652309112109502D          

 18 19  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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  2  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
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250738

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

> <INCHI_KEY>
YXKTVDFXDRQTKV-UHFFFAOYSA-N

> <FORMULA>
C17H21N

> <MOLECULAR_WEIGHT>
239.362

> <EXACT_MASS>
239.16739968

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.14296575148315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl(methyl)(1-phenylpropan-2-yl)amine

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.34435193

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.719455366577789

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
78.38710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-benzphetamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250738
     RDKit          3D
D-Benzphetamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.9611    1.8795   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    0.6621    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.5703   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.4285   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -0.8126    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -0.6761    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.1500   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.2344   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.0989   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.3688    0.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.3390    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.3661   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -0.6228   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.7726    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -1.9284    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -0.9718    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.1809   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.3266   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    1.7505   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    2.7611    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    2.0145   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    0.8531    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -1.4244    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.6801   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -1.2299    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.9846    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026   -0.0458   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    0.6556   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.4018   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    2.3044    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.6045    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.9111    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -1.3960   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.0366   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -2.5272    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -2.8330    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -1.1418    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    0.9409   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.2377   -1.0588 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9  4  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  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       2.667  -3.080   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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0250738
HETATM    1  C1  UNL     1      -0.961   1.879  -0.496  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.689   0.662   0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.358  -0.570  -0.251  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.825  -0.428  -0.360  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.674  -0.813   0.656  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.052  -0.676   0.542  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.627  -0.150  -0.595  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.781   0.234  -1.612  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.404   0.099  -1.499  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.678   0.369   0.546  1.00  0.00           N  
HETATM   11  C10 UNL     1       1.450   1.339   1.225  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.325  -0.366  -0.486  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.762  -0.623  -0.213  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.228  -1.773   0.392  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.600  -1.928   0.606  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.517  -0.972   0.234  1.00  0.00           C  
HETATM   17  C16 UNL     1       5.049   0.181  -0.373  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.694   0.327  -0.580  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.668   1.751  -1.548  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.545   2.761   0.001  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.075   2.015  -0.505  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.162   0.853   1.344  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.036  -1.424   0.346  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.879  -0.680  -1.263  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.218  -1.230   1.560  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.717  -0.985   1.353  1.00  0.00           H  
HETATM   27  H9  UNL     1      -6.703  -0.046  -0.687  1.00  0.00           H  
HETATM   28  H10 UNL     1      -5.217   0.656  -2.529  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.730   0.402  -2.307  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.538   2.304   0.677  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.921   1.604   2.179  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.414   0.911   1.530  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.856  -1.396  -0.482  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.150   0.037  -1.486  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.517  -2.527   0.683  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.961  -2.833   1.083  1.00  0.00           H  
HETATM   37  H19 UNL     1       6.568  -1.142   0.423  1.00  0.00           H  
HETATM   38  H20 UNL     1       5.772   0.941  -0.668  1.00  0.00           H  
HETATM   39  H21 UNL     1       3.322   1.238  -1.059  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   10   22
CONECT    3    4   23   24
CONECT    4    5    5    9
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   29
CONECT   10   11   12
CONECT   11   30   31   32
CONECT   12   13   33   34
CONECT   13   14   14   18
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   39
END

HMDB0250738
     RDKit          3D
D-Benzphetamine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.9611    1.8795   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    0.6621    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.5703   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.4285   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -0.8126    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517   -0.6761    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.1500   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807    0.2344   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042    0.0989   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.3688    0.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.3390    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.3661   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -0.6228   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.7726    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6004   -1.9284    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -0.9718    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486    0.1809   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.3266   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    1.7505   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    2.7611    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    2.0145   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    0.8531    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0361   -1.4244    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.6801   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -1.2299    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7167   -0.9846    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026   -0.0458   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    0.6556   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7297    0.4018   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377    2.3044    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    1.6045    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.9111    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -1.3960   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.0366   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168   -2.5272    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613   -2.8330    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -1.1418    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    0.9409   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    1.2377   -1.0588 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9  4  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzfetamine	Kegg
Benzphetamine	Kegg

Chemical Formula

C₁₇H₂₁N

Average Molecular Weight

239.362

Monoisotopic Molecular Weight

239.16739968

IUPAC Name

benzyl(methyl)(1-phenylpropan-2-yl)amine

Traditional Name

d-benzphetamine

CAS Registry Number

Not Available

SMILES

CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3

InChI Key

YXKTVDFXDRQTKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Phenylmethylamine
Benzylamine
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

a small molecule (CPD-10530 )

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	3.72	ALOGPS
logP	4.34	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	9.72	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	5	ChemAxon
Refractivity	78.39 m³·mol⁻¹	ChemAxon
Polarizability	29.14 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]+	156.162	30932474
DeepCCS	[M-H]-	153.804	30932474
DeepCCS	[M-2H]-	186.715	30932474
DeepCCS	[M+Na]+	162.255	30932474
AllCCS	[M+H]+	157.9	32859911
AllCCS	[M+H-H2O]+	154.0	32859911
AllCCS	[M+NH4]+	161.7	32859911
AllCCS	[M+Na]+	162.7	32859911
AllCCS	[M-H]-	165.1	32859911
AllCCS	[M+Na-2H]-	165.0	32859911
AllCCS	[M+HCOO]-	165.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Benzphetamine	CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1	2410.1	Standard polar	33892256
D-Benzphetamine	CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1	1865.8	Standard non polar	33892256
D-Benzphetamine	CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1	1862.0	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 - D-Benzphetamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-6920000000-7c83e10be43beca4a6db	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Benzphetamine 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 - D-Benzphetamine 10V, Positive-QTOF	splash10-0006-0090000000-256c7e14fc77a9080541	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Benzphetamine 20V, Positive-QTOF	splash10-0006-9560000000-cff805f0fb8a266e219b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Benzphetamine 40V, Positive-QTOF	splash10-0006-9100000000-bb878589696e5452d7fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Benzphetamine 10V, Negative-QTOF	splash10-000i-0090000000-a8c0494c6f42c28af745	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Benzphetamine 20V, Negative-QTOF	splash10-000i-2290000000-1cd11b6c14d9e0c19ff1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Benzphetamine 40V, Negative-QTOF	splash10-00mo-9730000000-a6a72ee74a531f93fa40	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

2251

KEGG Compound ID

C07538

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Benzphetamine

METLIN ID

Not Available

PubChem Compound

2341

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 D-Benzphetamine (HMDB0250738)

MOL for HMDB0250738 (D-Benzphetamine)

3D MOL for HMDB0250738 (D-Benzphetamine)

3D SDF for HMDB0250738 (D-Benzphetamine)

3D-SDF for HMDB0250738 (D-Benzphetamine)

PDB for HMDB0250738 (D-Benzphetamine)

3D PDB for HMDB0250738 (D-Benzphetamine)

SMILES for HMDB0250738 (D-Benzphetamine)

INCHI for HMDB0250738 (D-Benzphetamine)

Structure for HMDB0250738 (D-Benzphetamine)

3D Structure for HMDB0250738 (D-Benzphetamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra