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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:01:23 UTC

Update Date

2021-09-26 22:51:05 UTC

HMDB ID

HMDB0243795

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methoxyphedrine

Description

Methoxyphedrine, also known as methedrone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on Methoxyphedrine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methoxyphedrine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methoxyphedrine 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

HMDB0243795
     RDKit          3D
Methoxyphedrine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.1315   -0.1223    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -1.1893    0.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.8449   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.1433   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.2047    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    0.2649    1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -0.0988    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.6383   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5257   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.1278   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    0.1933   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    0.8470   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.6656    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.5570    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -0.3567    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    0.8782    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.0541    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -1.9812    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -1.7555   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.0954   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.1843   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    0.0137   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -1.1652   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.9652   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    1.8985    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.7826   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.2830    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.1749    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    0.9831    1.8589 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

  Mrv1652309102123012D          

 14 14  0  0  0  0            999 V2000
   -0.7145    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243795

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(C)C(=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3

> <INCHI_KEY>
MQUIHBQDYYAEMH-UHFFFAOYSA-N

> <FORMULA>
C11H15NO2

> <MOLECULAR_WEIGHT>
193.246

> <EXACT_MASS>
193.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.264233653657175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)-2-(methylamino)propan-1-one

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.4504368623333335

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.696689252084816

> <JCHEM_PKA_STRONGEST_BASIC>
8.013845220371012

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
55.5522

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methedrone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243795
     RDKit          3D
Methoxyphedrine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.1315   -0.1223    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -1.1893    0.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.8449   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.1433   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.2047    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    0.2649    1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -0.0988    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.6383   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5257   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.1278   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    0.1933   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    0.8470   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.6656    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.5570    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -0.3567    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    0.8782    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.0541    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -1.9812    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -1.7555   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.0954   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.1843   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    0.0137   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -1.1652   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.9652   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    1.8985    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.7826   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.2830    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.1749    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    0.9831    1.8589 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0243795
HETATM    1  C1  UNL     1      -4.132  -0.122   0.857  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.459  -1.189   0.219  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.220  -0.845  -0.461  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.520   0.143  -1.585  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.260  -0.205   0.463  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.637   0.265   1.592  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.159  -0.099   0.100  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.673  -0.638  -1.052  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.039  -0.526  -1.350  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.918   0.128  -0.504  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.255   0.193  -0.878  1.00  0.00           O  
HETATM   12  C9  UNL     1       5.211   0.847  -0.058  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.396   0.666   0.648  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.049   0.557   0.946  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.235  -0.357   0.842  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.013   0.878   0.451  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.907  -0.054   1.957  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.242  -1.981   0.833  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.749  -1.756  -0.867  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.902  -0.095  -2.462  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.328   1.184  -1.306  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.578   0.014  -1.936  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.025  -1.165  -1.732  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.413  -0.965  -2.265  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.936   1.898   0.040  1.00  0.00           H  
HETATM   26  H12 UNL     1       6.208   0.783  -0.527  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.196   0.283   0.907  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.080   1.175   1.311  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.627   0.983   1.859  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18
CONECT    3    4    5   19
CONECT    4   20   21   22
CONECT    5    6    6    7
CONECT    7    8    8   14
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   13
CONECT   11   12
CONECT   12   25   26   27
CONECT   13   14   14   28
CONECT   14   29
END

HMDB0243795
     RDKit          3D
Methoxyphedrine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -4.1315   -0.1223    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588   -1.1893    0.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -0.8449   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    0.1433   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2604   -0.2047    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    0.2649    1.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -0.0988    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -0.6383   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393   -0.5257   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.1278   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546    0.1933   -0.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    0.8470   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    0.6656    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    0.5570    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2355   -0.3567    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    0.8782    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.0541    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -1.9812    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -1.7555   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -0.0954   -2.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    1.1843   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    0.0137   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -1.1652   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.9652   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    1.8985    0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078    0.7826   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.2830    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    1.1749    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    0.9831    1.8589 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 12 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Methoxymethcathinone	HMDB
Methedrone	HMDB

Chemical Formula

C₁₁H₁₅NO₂

Average Molecular Weight

193.246

Monoisotopic Molecular Weight

193.110278727

IUPAC Name

1-(4-methoxyphenyl)-2-(methylamino)propan-1-one

Traditional Name

methedrone

CAS Registry Number

Not Available

SMILES

CNC(C)C(=O)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3

InChI Key

MQUIHBQDYYAEMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Phenylpropane
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Alpha-aminoketone
Ether
Secondary aliphatic amine
Secondary amine
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen 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)

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	1.12	ALOGPS
logP	1.45	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	18.7	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.55 m³·mol⁻¹	ChemAxon
Polarizability	21.26 Å³	ChemAxon
Number of Rings	1	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]+	144.1	30932474
DeepCCS	[M-H]-	141.742	30932474
DeepCCS	[M-2H]-	176.764	30932474
DeepCCS	[M+Na]+	151.515	30932474
AllCCS	[M+H]+	144.4	32859911
AllCCS	[M+H-H2O]+	140.3	32859911
AllCCS	[M+NH4]+	148.3	32859911
AllCCS	[M+Na]+	149.4	32859911
AllCCS	[M-H]-	146.8	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methoxyphedrine	CNC(C)C(=O)C1=CC=C(OC)C=C1	2287.4	Standard polar	33892256
Methoxyphedrine	CNC(C)C(=O)C1=CC=C(OC)C=C1	1634.2	Standard non polar	33892256
Methoxyphedrine	CNC(C)C(=O)C1=CC=C(OC)C=C1	1636.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methoxyphedrine,1TMS,isomer #1	COC1=CC=C(C(=O)C(C)N(C)[Si](C)(C)C)C=C1	1750.1	Semi standard non polar	33892256
Methoxyphedrine,1TMS,isomer #1	COC1=CC=C(C(=O)C(C)N(C)[Si](C)(C)C)C=C1	1869.1	Standard non polar	33892256
Methoxyphedrine,1TMS,isomer #1	COC1=CC=C(C(=O)C(C)N(C)[Si](C)(C)C)C=C1	2121.9	Standard polar	33892256
Methoxyphedrine,1TBDMS,isomer #1	COC1=CC=C(C(=O)C(C)N(C)[Si](C)(C)C(C)(C)C)C=C1	2039.7	Semi standard non polar	33892256
Methoxyphedrine,1TBDMS,isomer #1	COC1=CC=C(C(=O)C(C)N(C)[Si](C)(C)C(C)(C)C)C=C1	2065.4	Standard non polar	33892256
Methoxyphedrine,1TBDMS,isomer #1	COC1=CC=C(C(=O)C(C)N(C)[Si](C)(C)C(C)(C)C)C=C1	2259.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxyphedrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-9700000000-38b23abc06d3e581e237	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methoxyphedrine 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 - Methoxyphedrine 10V, Negative-QTOF	splash10-0006-0900000000-a08a1706dc0d6ca8684f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphedrine 20V, Negative-QTOF	splash10-03ec-0900000000-f47d3aeb0e4eb45fd63a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphedrine 40V, Negative-QTOF	splash10-05mk-4900000000-53360a45c537b4da59c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphedrine 10V, Positive-QTOF	splash10-004i-0900000000-cdace2d0431cf213d002	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphedrine 20V, Positive-QTOF	splash10-004i-0900000000-726ca5a5b94ab98e7293	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methoxyphedrine 40V, Positive-QTOF	splash10-03di-0900000000-aeeca9683e7760d2dc92	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

187475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methedrone

METLIN ID

Not Available

PubChem Compound

216281

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 Methoxyphedrine (HMDB0243795)

MOL for HMDB0243795 (Methoxyphedrine)

3D MOL for HMDB0243795 (Methoxyphedrine)

3D SDF for HMDB0243795 (Methoxyphedrine)

3D-SDF for HMDB0243795 (Methoxyphedrine)

PDB for HMDB0243795 (Methoxyphedrine)

3D PDB for HMDB0243795 (Methoxyphedrine)

SMILES for HMDB0243795 (Methoxyphedrine)

INCHI for HMDB0243795 (Methoxyphedrine)

Structure for HMDB0243795 (Methoxyphedrine)

3D Structure for HMDB0243795 (Methoxyphedrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra