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Showing metabocard for p-Methoxymethamphetamine (HMDB0256050)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:18:22 UTC
Update Date2022-09-22 17:44:26 UTC
HMDB IDHMDB0256050
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Methoxymethamphetamine
Description[1-(4-methoxyphenyl)propan-2-yl](methyl)amine 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 very few articles have been published on [1-(4-methoxyphenyl)propan-2-yl](methyl)amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-methoxymethamphetamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Methoxymethamphetamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256050 (p-Methoxymethamphetamine)


  Mrv1652306031607162D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -1.2375    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
    1.4289   -0.0000    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
    1.4289    0.8250    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 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
    0.7145   -0.4125    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   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0256050 (p-Methoxymethamphetamine)

HMDB0259427
     RDKit          3D
p-Methoxymethamphetamine, R-(-)-
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4718    0.5132   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832    0.0104   -0.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.1109   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -0.6743    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.2848   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.2213   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.9210   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    0.9345   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.1561    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.1514    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    1.0574    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -1.3110    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -1.3285   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    1.5889    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    0.4748   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.0948    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -0.9212   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.1945    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -0.2835    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.6221    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -1.7512    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    0.3561   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -1.3248   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.8363   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.8451   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    1.3778   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    1.8805    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    0.9021    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -2.2060    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.2703    0.0338 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
M  END
Download

3D SDF for HMDB0256050 (p-Methoxymethamphetamine)


  Mrv1652306031607162D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -1.2375    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
    1.4289   -0.0000    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
    1.4289    0.8250    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 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
    0.7145   -0.4125    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   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256050

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(C)CC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3

> <INCHI_KEY>
UGFMBZYKVQSQFX-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.263

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.1252719500081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(4-methoxyphenyl)propan-2-yl](methyl)amine

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.0791596096666662

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.198950644532527

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
54.943000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
para-methoxymethamphetamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256050 (p-Methoxymethamphetamine)

HMDB0259427
     RDKit          3D
p-Methoxymethamphetamine, R-(-)-
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.4718    0.5132   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832    0.0104   -0.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    0.1109   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -0.6743    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.2848   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.2213   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.9210   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    0.9345   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.1561    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057   -0.1514    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    1.0574    0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -1.3110    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857   -1.3285   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    1.5889    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    0.4748   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393   -0.0948    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -0.9212   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.1945    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1295   -0.2835    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.6221    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -1.7512    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    0.3561   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -1.3248   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.8363   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.8451   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395    1.3778   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    1.8805    1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0018    0.9021    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -2.2060    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -2.2703    0.0338 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  7 24  1  0
  8 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
M  END
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PDB for HMDB0256050 (p-Methoxymethamphetamine)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   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       0.000   1.540   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   10                                                       
CONECT    9    1    8   12                                                  
CONECT   10    4    5    8                                                  
CONECT   11    6    7   13                                                  
CONECT   12    2    9                                                       
CONECT   13    3   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0256050 (p-Methoxymethamphetamine)

COMPND    HMDB0256050
HETATM    1  C1  UNL     1      -4.363  -0.046   0.837  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.535  -0.084  -0.350  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.145  -0.122   0.064  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.821   1.131   0.809  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.229  -0.356  -1.115  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.188  -0.402  -0.747  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.970   0.716  -0.738  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.294   0.594  -0.385  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.899  -0.593  -0.034  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.215  -0.744   0.322  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.152   0.305   0.379  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.077  -1.700  -0.055  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.738  -1.609  -0.407  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.305   0.917   1.369  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.446  -0.181   0.582  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.127  -0.879   1.538  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.727   0.788  -0.894  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.056  -0.971   0.794  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.146   2.040   0.263  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.723   1.143   1.025  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.324   1.141   1.797  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.425   0.496  -1.823  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.551  -1.261  -1.648  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.565   1.709  -1.008  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.956   1.476  -0.368  1.00  0.00           H  
HETATM   26  H13 UNL     1       5.005   1.005   1.203  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.090   0.844  -0.608  1.00  0.00           H  
HETATM   28  H15 UNL     1       6.169  -0.146   0.416  1.00  0.00           H  
HETATM   29  H16 UNL     1       2.473  -2.679   0.208  1.00  0.00           H  
HETATM   30  H17 UNL     1       0.129  -2.534  -0.403  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17
CONECT    3    4    5   18
CONECT    4   19   20   21
CONECT    5    6   22   23
CONECT    6    7    7   13
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   12
CONECT   10   11
CONECT   11   26   27   28
CONECT   12   13   13   29
CONECT   13   30
END
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SMILES for HMDB0256050 (p-Methoxymethamphetamine)

CNC(C)CC1=CC=C(OC)C=C1
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INCHI for HMDB0256050 (p-Methoxymethamphetamine)

InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3
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Synonyms
ValueSource
HCL OF 4-MethoxymethamphetamineMeSH
HCL(+-)-Isomer OF 4-methoxymethamphetamineMeSH
4-PMMAMeSH
4-MethoxymethamphetamineMeSH
(+-)-Isomer OF 4-methoxymethamphetamineMeSH
4-Methoxymethamphetamine hydrochlorideMeSH
Chemical FormulaC11H17NO
Average Molecular Weight179.263
Monoisotopic Molecular Weight179.131014171
IUPAC Name[1-(4-methoxyphenyl)propan-2-yl](methyl)amine
Traditional Namepara-methoxymethamphetamine
CAS Registry NumberNot Available
SMILES
CNC(C)CC1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3
InChI KeyUGFMBZYKVQSQFX-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Anisole
  • Phenol ether
  • Phenoxy compound
  • Methoxybenzene
  • Aralkylamine
  • Alkyl aryl ether
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.18ALOGPS
logP2.08ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)10.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area21.26 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.94 m³·mol⁻¹ChemAxon
Polarizability21.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.97130932474
DeepCCS[M-H]-140.530932474
DeepCCS[M-2H]-177.92230932474
DeepCCS[M+Na]+153.4630932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.532859911
AllCCS[M+NH4]+145.732859911
AllCCS[M+Na]+146.932859911
AllCCS[M-H]-145.232859911
AllCCS[M+Na-2H]-146.332859911
AllCCS[M+HCOO]-147.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.3279 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.59 minutes32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Methoxymethamphetamine,1TMS,isomer #1COC1=CC=C(CC(C)N(C)[Si](C)(C)C)C=C11604.8Semi standard non polar33892256
p-Methoxymethamphetamine,1TMS,isomer #1COC1=CC=C(CC(C)N(C)[Si](C)(C)C)C=C11655.4Standard non polar33892256
p-Methoxymethamphetamine,1TMS,isomer #1COC1=CC=C(CC(C)N(C)[Si](C)(C)C)C=C11920.6Standard polar33892256
p-Methoxymethamphetamine,1TBDMS,isomer #1COC1=CC=C(CC(C)N(C)[Si](C)(C)C(C)(C)C)C=C11865.3Semi standard non polar33892256
p-Methoxymethamphetamine,1TBDMS,isomer #1COC1=CC=C(CC(C)N(C)[Si](C)(C)C(C)(C)C)C=C11880.9Standard non polar33892256
p-Methoxymethamphetamine,1TBDMS,isomer #1COC1=CC=C(CC(C)N(C)[Si](C)(C)C(C)(C)C)C=C12059.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - p-Methoxymethamphetamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-6c604cf7bf82ad5242612021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Methoxymethamphetamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Methoxymethamphetamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 10V, Positive-QTOFsplash10-001i-0900000000-170e25c7698a8309afb22019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 20V, Positive-QTOFsplash10-001j-1900000000-d4bfd7817a914ed3bd1c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 40V, Positive-QTOFsplash10-0a4i-9700000000-0cf1414991e3600b20872019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 10V, Negative-QTOFsplash10-004i-0900000000-72d7fc9926a72941c4e52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 20V, Negative-QTOFsplash10-004i-0900000000-d885d03a7138196a54ba2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 40V, Negative-QTOFsplash10-0a59-6900000000-e341c57273ab7274c0092019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID81951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]