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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:18:22 UTC

Update Date

2022-09-22 17:44:26 UTC

HMDB ID

HMDB0256050

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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

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

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

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

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
HCL OF 4-Methoxymethamphetamine	MeSH
HCL(+-)-Isomer OF 4-methoxymethamphetamine	MeSH
4-PMMA	MeSH
4-Methoxymethamphetamine	MeSH
(+-)-Isomer OF 4-methoxymethamphetamine	MeSH
4-Methoxymethamphetamine hydrochloride	MeSH

Chemical Formula

C₁₁H₁₇NO

Average Molecular Weight

179.263

Monoisotopic Molecular Weight

179.131014171

IUPAC Name

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

Traditional Name

para-methoxymethamphetamine

CAS Registry Number

Not 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 Key

UGFMBZYKVQSQFX-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
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 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	2.18	ALOGPS
logP	2.08	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.26 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.94 m³·mol⁻¹	ChemAxon
Polarizability	21.13 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]+	143.971	30932474
DeepCCS	[M-H]-	140.5	30932474
DeepCCS	[M-2H]-	177.922	30932474
DeepCCS	[M+Na]+	153.46	30932474
AllCCS	[M+H]+	141.8	32859911
AllCCS	[M+H-H2O]+	137.5	32859911
AllCCS	[M+NH4]+	145.7	32859911
AllCCS	[M+Na]+	146.9	32859911
AllCCS	[M-H]-	145.2	32859911
AllCCS	[M+Na-2H]-	146.3	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Methoxymethamphetamine,1TMS,isomer #1	COC1=CC=C(CC(C)N(C)[Si](C)(C)C)C=C1	1604.8	Semi standard non polar	33892256
p-Methoxymethamphetamine,1TMS,isomer #1	COC1=CC=C(CC(C)N(C)[Si](C)(C)C)C=C1	1655.4	Standard non polar	33892256
p-Methoxymethamphetamine,1TMS,isomer #1	COC1=CC=C(CC(C)N(C)[Si](C)(C)C)C=C1	1920.6	Standard polar	33892256
p-Methoxymethamphetamine,1TBDMS,isomer #1	COC1=CC=C(CC(C)N(C)[Si](C)(C)C(C)(C)C)C=C1	1865.3	Semi standard non polar	33892256
p-Methoxymethamphetamine,1TBDMS,isomer #1	COC1=CC=C(CC(C)N(C)[Si](C)(C)C(C)(C)C)C=C1	1880.9	Standard non polar	33892256
p-Methoxymethamphetamine,1TBDMS,isomer #1	COC1=CC=C(CC(C)N(C)[Si](C)(C)C(C)(C)C)C=C1	2059.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Methoxymethamphetamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-6c604cf7bf82ad524261	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Methoxymethamphetamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Methoxymethamphetamine 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 - p-Methoxymethamphetamine 10V, Positive-QTOF	splash10-001i-0900000000-170e25c7698a8309afb2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 20V, Positive-QTOF	splash10-001j-1900000000-d4bfd7817a914ed3bd1c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 40V, Positive-QTOF	splash10-0a4i-9700000000-0cf1414991e3600b2087	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 10V, Negative-QTOF	splash10-004i-0900000000-72d7fc9926a72941c4e5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 20V, Negative-QTOF	splash10-004i-0900000000-d885d03a7138196a54ba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Methoxymethamphetamine 40V, Negative-QTOF	splash10-0a59-6900000000-e341c57273ab7274c009	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

81951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 p-Methoxymethamphetamine (HMDB0256050)

MOL for HMDB0256050 (p-Methoxymethamphetamine)

3D MOL for HMDB0256050 (p-Methoxymethamphetamine)

3D SDF for HMDB0256050 (p-Methoxymethamphetamine)

3D-SDF for HMDB0256050 (p-Methoxymethamphetamine)

PDB for HMDB0256050 (p-Methoxymethamphetamine)

3D PDB for HMDB0256050 (p-Methoxymethamphetamine)

SMILES for HMDB0256050 (p-Methoxymethamphetamine)

INCHI for HMDB0256050 (p-Methoxymethamphetamine)

Structure for HMDB0256050 (p-Methoxymethamphetamine)

3D Structure for HMDB0256050 (p-Methoxymethamphetamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra